Wear 242 Ž2000.

60–88
www.elsevier.comrlocaterwear

M.D. Simulation of nanometric cutting of single crystal

aluminum–effect of crystal orientation and direction of cutting
R. Komanduri ) , N. Chandrasekaran, L.M. Raff 1
Mechanical & Aerospace Engineering, Oklahoma State UniÕersity, 218 Engineering North, Stillwater, OK 74078 USA
Received 7 October 1998; received in revised form 8 March 2000; accepted 24 March 2000

Abstract

Molecular Dynamics ŽMD. simulation of nanometric cutting was conducted on single crystal aluminum in specific combinations of
crystal orientation Ž111., Ž110., and Ž001.4 and cutting direction ²w110x, w211x, and w100x: and with tools of different positive rake angles
Ž08, 108, and 408. to investigate the nature of deformation and the extent of anisotropy of this material. When the aluminum crystal was
oriented in Ž111. plane and cut in w110x direction, plastic deformation ahead of the tool was accomplished predominantly by compression
along with shear in the cutting direction. Also, the deformation in the work material Žunderneath the depth of cut region. was found to be
along the cutting direction. In Ž001. w110x combination, the dislocations were found to be generated parallel to the cutting direction. These
were relieved from the uncut region into the work material underneath by elastic recovery. While there was some reorganization, yet
some disorder of the atoms was observed in the machined surface in the amount close to the depth of cut. In contrast, in Ž110. w001x
combination, the dislocations were generated normal to the cutting direction, which was rather unusual in machining. In the case of Ž110.
orientation and w110x cutting direction, the dislocations were found to be parallel as well as perpendicular to the cutting direction. In
contrast, for Ž001. w100x combination, extensive dislocations motion at ; 458 to the cutting direction was seen. Similarly, for Ž111. w211x
combination, the dislocation motion was observed to be at ; 608 to the cutting direction. In both cases, the material in the shear zone was
deformed at an angle Žequivalent to a shear angle., which is the mirror image of the dislocations generated in the work material, i.e.,
; 458 Žclockwise. in the case of Ž001. orientation and w100x cutting direction and ; 608 Žclockwise. in the case of Ž111. orientation and
w211x cutting direction. The variation of the cutting forces, the ratio of thrust to cutting force, the specific energy Ženergy required for
removal of unit volume of work material., and the nature of deformation ahead of the tool as well as the subsurface deformation of the
machined surface with crystal orientation and direction of cutting were investigated. q 2000 Elsevier Science S.A. All rights reserved.

Keywords: Molecular dynamics simulation; Nanometric cutting; Single crystal aluminum

1. Introduction process is termed nanometric cutting. In the case of ultra-

Precision aluminum disks are used extensively for hard
drives in the computer industry and precision aluminum
mirrors are used in numerous optical applications as in
lasers and rotating mirrors in copying machines. Produc-
tion of these devices involve ultraprecision machining
ŽUPM. of a single crystal or polycrystalline work material
at fine depths of cut Žon the order of a few nanometers or
less. with a single crystal diamond tool. Consequently, this
) tion of cutting aluminum work material. In addition, there
Corresponding author. Tel.: q1-405-744-5900; fax: q1-405-744-
7873.
E-mail address: ranga@ceat.okstate.edu ŽR. Komanduri..
1
Chemistry Department.
precision machining of conventional polycrystalline mate-
rials Ži.e., with a grain size of several micrometers., as the
depth of cut is an extremely small fraction of the average
grain size, UPM basically involves cutting within a single
grain or single crystal with periodic interruptions at the
grain boundaries. Since grain orientation changes from one
crystal to another in a polycrystalline aggregate, albeit
small, the cutting tool in nanometric cutting experiences
work material with different crystallographic orientations
and directions of cutting. However, there is hardly any
information on the effect of crystal orientation and direc-
are many precision engineering applications where single
crystal materials like silicon, germanium are finished by
nanometric cutting.

0043-1648r00r$ - see front matter q 2000 Elsevier Science S.A. All rights reserved.
PII: S 0 0 4 3 - 1 6 4 8 Ž 0 0 . 0 0 3 8 9 - 6
 R. Komanduri et al.r Wear 242 (2000) 60–88 61

Since, some of the single crystal materials are Table 1

anisotropic in their physical and mechanical properties, it Summary of elastic properties of polycrystalline aluminum as well as the
stiffness, compliance constants and elastic anisotropy of single crystal
is appropriate to investigate their behavior in nanometric aluminum in different directions
cutting, namely, the variation of the cutting forces, me-
Elastic modulus ŽGPa., Polycrystalline 70.30
chanics of chip formation, specific energy, etc., in different Shear Modulus ŽGPa., Polycrystalline 26.1
crystal orientations and cutting directions. Consequently, Poisson’s ratio, Polycrystalline 0.345
the nanometric cutting of single crystal aluminum is of Burger’s Vector 2.86
great technological significance to the computer, optical, Relative degree of anisotropy a 1.219
laser, and printing industries in addition to its scientific E 111 ŽGPa. 76.1
E 100 ŽGPa. 63.7
relevance. In this paper, the results of the Molecular E 110 ŽGPa. 72.59
Dynamics ŽMD. simulation of nanometric cutting of single E 111 rE 100 1.19
crystal aluminum in specific combinations of crystal orien- C 11Ž10 10 Pa. 10.82
tation and cutting direction with tools of different rake C 12 Ž10 10 Pa. 6.13
angles are reported to investigate the anisotropic behavior C 44 Ž10 10 Pa. 2.85
S11Ž10y11 Pay1 . 1.57
of this material. S12 Ž10y11 Pay1 . y0.57
Material removal at small depths of cut involves plastic S 44 Ž10y11 Pay1 . 3.51
deformation ahead of the tool and elastic recovery of the
a
finished surface Žmachined surface underneath the clear- 2ŽS11 yS12 .rS 44 .
ance face of the tool.. The elastic recovery of the ma-
chined surface results in small upward bulge of material at
the machined surface near the tool tip and consequent
rubbing of it with the clearance face of the tool. In For example, it is well known that for the FCC metals, slip
conventional cutting where the depth of cut is significant, is predominant on the  1114 planes and w110x directions. In
the elastic effects are rather small compared to the plastic nanometric cutting one would, therefore, expect these
deformation effects and hence may be neglected. This is planes and directions to result in easy slip and perhaps
not the case in nanometric cutting due to extremely small lower cutting forces. It would be interesting to investigate
depths of cut, on the order of a few nanometers or less. the degree of anisotropy of aluminum in nanometric cut-
Thus, the variation in the elastic modulus with crystallo- ting and compare it with its value in the elastic region,
graphic orientation can significantly affect the finish, accu- which is 1.219. Variations in the plastic behavior of the
racy, and surface integrity of the machined components. material in cutting with different crystallographic orienta-
Consequently, the accuracy of the machining process and tions can thus be determined.
the quality of the finished surface Žsurface integrity. de-
pend upon both the plastic and elastic behavior of the
material being machined. 2. Literature review
Since the binding forces are strongly affected by the
distance between the atoms in a crystal, the elastic con- 2.1. Machining of single crystal materials
stants of a single crystal will vary with the direction. For
example, the modulus of elasticity in any direction of a Using ultramicrotomy, Black w3x investigated the nature
cubic crystal is given by w1x: of plastic deformation of single crystal aluminum in ma-
chining at fine depths of cut. He reported the discontinuous
1 1 nature of the machining process on a microscale leading to
s S11 y 2 Ž S11 y S12 . y S44 the systematic formation of ‘‘shear lamellae’’ separated by
E 2 ‘‘shear fronts.’’ He observed large variations in the chip
thickness ratio Žratio of chip thickness to the uncut chip
= Ž l 2 m2 q m2 n2 q l 2 n2 . , thickness. with variation in the crystal orientation. Rama-
lingam and Hazra w4x conducted cutting experiments on
where Si j are the elastic constants in different orientations single crystal aluminum of known crystal orientations.
and l, m, and n are the direction cosines. They found the dynamic shear stress ŽDSS. to remain
Table 1 gives a summary of the elastic properties of constant for all orientations and consequently concluded
polycrystalline and single crystal aluminum in different the DSS to be a material property. They also reported a
directions Žstiffness, compliance constants, and elastic ani- wide variation in the shear angle with orientation. Several
sotropy.. It may be noted that aluminum has a degree of other research workers have suggested the constancy of
anisotropy of 1.219 in the elastic region. In comparison, DSS and attributed DSS as a true material property w5–7x.
copper has been reported to have much higher degree of Williams and Gane w8x conducted orthogonal cutting
anisotropy of 3.203 w2x. A somewhat similar anisotropy in experiments on single crystal copper in two orientations
the plastic range can also be anticipated of these materials. — one with the Ž111. plane parallel to the slip plane and
62 R. Komanduri et al.r Wear 242 (2000) 60–88
the other parallel to the cutting direction. In contrast to the
results reported by Ramalingam and Hazra w4x, they ob-
served the shear angle to be relatively unchanged and the
resolved shear stress ŽRSS. dependent on the orientation.
They also observed the shear stress to be ; 40% lower
when Ž111. plane was parallel to the shear plane as this
orientation favored easy chip formation. In a subsequent
work, Williams w9x observed copper to display a depen-
dence of RSS with orientation while aluminum did not,
thus validating the results of both Ramalingam and Hazra
w4x and Williams and Gane w8x. He attributed this differ-
ence to the variation in the nature of dislocation motion in
aluminum as compared to copper due to differences in the
stacking fault energy and equilibrium spacing of the atoms
in the crystal.
Ueda and Iwata w10x investigated the mechanism of chip
formation, variation of cutting forces, and shear angle with
the crystallographic orientation during diamond cutting of
b-brass. They observed typical lamella slip structure and
reported the formation of discontinuous chip in a particular
range of crystal orientations. They observed the shear
angle to vary from ; 158 to 608 with changes in crystallo-
graphic orientations. These measured values were found to
be in reasonable agreement with the estimated values
based on Schmid factor. The cutting forces and surface
roughness values were also observed to depend on the
material anisotropy. However, no explanation was offered
for these unusually high shear angles.
In most theoretical analyses of the cutting process, the
work material is assumed to be isotropic and homogeneous
for convenience. Lee w11x proposed a physical model to
predict the variation of cutting forces due to different
crystallographic orientations based on the changes in the
shear angle of the crystal being machined. In a subsequent
study, Lee and Zhou w12x proposed a microplasticity model
to analyze the effect of crystallographic orientation on the
shear zone formation in micromachining. They proposed
that the most likely shear angle is the one that has the most
negative texture softening factor among the ones with the
same minimum shear strength. Based on this, they con-
cluded that the variation in microcutting force can be
predicted if the change in crystallographic orientation of
the substrate material with respect to the cutting direction
is known.
Konig and Senrath w13x conducted cutting experiments
on monocrystalline copper ŽOFHC. substrate with  1004 ,
 1104 , and  1114 -oriented crystals along different cutting
directions. They observed a significant dynamic compo-
nent of the cutting force along ²100: cutting direction,
which they attributed to the resulting poor surface quality
of the machined surface. However, when the substrate was
machined along ²110: direction, the dynamic component
of the cutting force was low and consequently, a high
surface quality was obtained. They also predicted the
plastic material properties to be the cause for the surface
slip encountered at the grain boundaries.
Moriwaki et al. w14x conducted in situ machining exper-
iments inside the SEM on a single crystal copper in Ž110.
and Ž111. planes and in various cutting directions at a
depth of cut ranging from 0.1 to 5 mm and a cutting speed
of 120 mmrmin. They found the crystallographic orienta-
tion affects the chip formation process in terms of magni-
tude of the shear angle and the cutting force. The shear
angle was found to reach as high as 608. Moriwaki et al.
w14x observed that the mechanics of chip formation was not
much influenced as the depth of cut was reduced from
conventional to micrometer Žor even submicrometer. depths
of cut. Moriwaki et al. w15x in a subsequent study on
ultraprecision orthogonal cutting of single crystal copper
with a diamond tool, concluded that the cutting forces,
shear angle, and surface roughness are not much influ-
enced by the crystal orientation when the depth of cut is
decreased to submicrometer level.
2.2. MD simulation studies
MD simulation studies, in general, were initiated in the
late 1950’s by Alder and Wainwright w16,17x in the field of
statistical mechanics. Since then, MD simulation has been
applied to a wide range of fields including crystal growth,
indentation, tribology, low-pressure diamond synthesis, and
laser interactions, to name a few w18–27x. However, its
application to machining is only of recent origin. For
example, in the late 1980’s, a group at Lawrence Liver-
more National Laboratories ŽLLNL. had conducted pio-
neering studies on MD simulation of nanometric cutting of
copper with a diamond tool w28–34x. This work led other
researchers, particularly from Japan, and in the author’s
laboratory from the U.S. to explore and extend MD simu-
lation of nanometric cutting to many practical machining
applications. In this connection, the work of Ikawa et al.
w35–38x, Shimada w39x, and Inamura et al. w40–43x of
Japan are particularly noteworthy.
Belak et al. w31,32x studied both two-dimensional Ž2-D.
and three-dimensional Ž3-D. cutting of copper using the
embedded-atom method. Belak w33x also investigated the
machining of silicon using a diamond tool. Belak and
Stowers w34x generated computer animated movies of the
MD simulation of nanometric cutting, which are very
informative. Ikawa et al. w35–38x and Shimada w39x studied
the 2-D nanometric cutting of copper with a diamond tool.
They investigated the effect of edge radius and minimum
depth of cut on the chip formation process, subsurface
deformation, and specific cutting energy in two cutting
directions of the workpiece, namely ²110: and ²121:.
Inamura et al. w40–43x reported MD simulation under
quasi-static conditions where only the change in the mini-
mum-energy positions, which are the mean positions of the
vibrating atoms were followed. Inamura et al. w43x pre-
sented a method of transformation from an atomic model
Žnanometric cutting. to an equivalent continuum ŽFEM.
 R. Komanduri et al.r Wear 242 (2000) 60–88
model Žmachining.. Following the work of Belak et al
w31,32x, Chandrasekaran et al. w44x investigated a method
termed the Length Restricted Molecular Dynamics ŽLRMD.
simulation to reduce the computational time and at the
same time reduce the memory requirements significantly.
Komanduri et al. w45x reported MD simulation studies of
machining with large negative rake angle tools to simulate
grinding and compared the simulation results with the
experimental results resulting in good agreement. Koman-
duri et al. w46x also investigated the effect of tool geometry
with tools of different edge radii relative to the depth of
cut in nanometric cutting. Overall, while a sound founda-
tion has been laid for the MD simulation of nanometric
cutting, many of the challenging machining problems are
yet to be investigated.
Only limited results in the ultraprecision machining of
single crystal aluminum in different orientations have been
reported in the literature. Sato et al. w47x conducted micro-
cutting experiments on aluminum single crystals oriented
along different crystallographic planes. They reported a
better surface finish when cutting along w011x direction as
compared to w121x direction. To et al. w48x conducted
diamond turning of aluminum single crystal rods with
crystallographic axes normal to ²100:, ²110:, and ²111:
using a cutting tool of 0.635 mm edge radius, 08 rake angle
and 58 clearance angle and depths of cut in the range of
1–10 mm. Continuous chip formation was observed under
all cutting conditions. They reported highest cutting force
for the  1104 -oriented crystals and lowest for the  1114 -ori-
ented crystals. They also observed the Ž001.-oriented crys-
tals to exhibit a relatively low magnitude of the dynamic
component of the force compared to Ž110.- or Ž111.-ori-
ented crystals. To et al. w48x suggest a high surface finish
with Ž001. plane but a poor surface finish when turning
was carried out on Ž110. plane. According to the authors,
the depth of cut had negligible effect on the surface
roughness over the range of depth of cut Ž1–10 mm.
studied in their experiments.
3. Methodology for MD simulation of nanometric cut-
ting
3.1. Cutting model
Fig. 1 is a schematic of the model used Žshown in
cross-section. for the MD simulation of nanometric cutting
of a single crystal of aluminum to investigate the effect of
crystallographic orientation and direction of cutting. The
work material in the MD simulation is divided into three
different zones, namely the moving zone ŽP-zone., the
peripheral zone ŽQ-zone., and the boundary zone ŽB-zone.
w49x. A layer of boundary and peripheral atoms are placed
on all sides of the crystal except on the surface of the work
material. That is, if we consider the work material is
63
Fig. 1. Schematic of the model used in the MD simulation of nanometric
cutting of single crystal aluminum to investigate the effect of crystallo-
graphic orientation and direction of cutting. Note that the potential
includes no interaction terms between fixed atoms.
symmetrically placed about the origin, then the boundary
atoms are located on the qX, yX, qY, yY, and yZ
planes of the work material. The qZ side corresponds to
the top surface of the work material where the chip is
being formed and hence no boundary atoms are placed
along this face. The height Ž Z-axis. w10.13 nmx and length
Ž Y-axis. w12.15 nmx of the work material were selected
large enough to avoid or minimize the boundary effects for
the simulated depth of cut w0.81–1.62 nmx, but small
enough to be able to simulate in reasonable amount of
time. The width of the work material Ž X-axis. w1.62 nmx is
small in comparison to the height and length of the work
material. Consequently, it may have some effect on the
mechanics of the process. But such a choice is necessary to
minimize the computational time, which would otherwise
take several weeks for each run. It will be shown in the
following that a change in the width of the work material
does not affect the process mechanics Žshear angle, dislo-
cation orientation, etc.. or the results studied in the current
investigation Žforces, force ratio, and specific energy. sig-
nificantly. Further, the objective here is to simulate orthog-
onal or 2-D cutting under plane strain conditions. Also by
increasing the width, the number of layers on the MD
simulation plots will increase and this will make the
delineation of the deformation mechanism somewhat diffi-
cult to analyze.
The motion of the atoms in the moving zone is deter-
mined solely by the forces produced by the interaction
potential and the direct solution of the classical Hamilto-
nian equations of motion. The motions of the peripheral
atoms are also calculated from the solution of Hamiltonian
equations but modified by the presence of velocity reset
functions associated with each atom in the peripheral zone.
In this method, the Cartesian velocity components of each
peripheral lattice atoms is reset at periodic time intervals,
D t, using the following algorithm:
1r2
Õanew
i s Ž1yW . Õaoldi q w 1r2 V Ž T , j . ,
64 R. Komanduri et al.r Wear 242 (2000) 60–88

where Õaoldi is the a-component Ž a s x, y, or z . of velocity
of lattice atom i resulting from the solution of the Hamil-
tonian equations of motion and Õanewi is the reset a velocity
component. w is a parameter that controls the strength of
the reset with w s 0 corresponding to no reset and w s 1
being a complete reset. V ŽT, j . is a randomly chosen
velocity from a Maxwell–Boltzmann distribution at tem-
perature T. j is a random number whose distribution is
uniform on the interval w0,1x that controls the random
selection. This procedure simulates the thermostatic effect
of the bulk and guarantees that the equilibrium temperature
will approach the desired value, which is 293 K in these
calculations. More details relating to this thermostating
method are given in Chandrasekaran et al. w44x and in the
original paper by Riley et al. w49x. The boundary atoms are
fixed in position and serve to reduce the edge effects and
maintain proper symmetry of the lattice.
Generally, there are two types of boundary conditions
used, namely, periodic and fixed, in MD simulation stud-
ies. In this investigation fixed boundary conditions are
used. Periodic boundary conditions are employed when a
simulation seeks to investigate the behavior of an isolated
crystal system, to avoid spurious edge effects and thereby
simulate the behavior of a much larger crystal system.
Typical examples include studies of chemical reactions
under matrix isolation conditions. However, in the present
application, the system is not isolated. The work material
is rigidly clamped in a vise against the external forces
produced by the cutting tool. Proper modeling of these
external forces requires that periodic boundary conditions
be replaced by fixed boundary atoms. For example, a
model employing periodic boundary conditions but with-
out fixed boundary atoms would simply undergo transla-
tion through space rather than experience the cutting ac-
tion. In addition, the present investigation simulates or-
thogonal machining, or 2-D machining, also known as
machining under plane strain conditions. The fixed bound-
ary conditions enable plane strain conditions or zero strain
in the X-direction.
3.2. MD simulation conditions
MD simulations of nanometric cutting were conducted
on single crystals of aluminum using a Digital a-worksta-
tion ŽModel 500. with a clock speed of 433 MHz to study
the effect of crystallographic parameters, namely crystal
orientation and direction of cutting. Machining studies
were conducted at a cutting speed of 500 mrs and differ-
ent depths of cut Ž0.81–1.62 nm. along specific combina-
tions of the crystal orientation Ž111., Ž110., and Ž001.4
and cutting direction ²w110x, w211x, w100x:. The specific
combinations for Ž111. orientation are the cutting direc-
tions w110x and w211x, for Ž110. orientation are the cutting
directions w110x and w001x, and for Ž001. orientation are the
cutting directions w110x and w100x, respectively. In addition,
tools with different positive rake angles Ž08, 108, and 408.
were used to investigate their effect on the mechanics of
nanometric cutting. For convenience, an infinitely hard
Žtungsten. tool was used in these simulations as tool wear
is hardly a problem when machining pure aluminum.
Table 2 gives the computational parameters, details of
the work material and tool dimensions, width of cut, depth
of cut, length of cut, and tool geometry used in the
simulations. Fig. 2 shows the various crystal orientations
and the corresponding cutting directions for cubic crystals

Table 2
Computational parameters used in the MD simulation of nanometric cutting of aluminum single crystal
Configuration 3-D cutting
Potential used Žpotential parameters Morse potential ŽD L s 0.2703 eV, a L s 1.1646rA,
for the workmaterial. reL s 3.253 A and rc s 5.624 A.
Workmaterial dimension 4a = 30a = 25a, a-lattice constant

™
Number of atoms in the workmaterial Crystal set-up No. of atoms

™
based on crystal set-up Ž111.w110x 4852

™
Ž111.w211x 4687

™
Ž110.w110x 4046

™
Ž110.w001x 4658

™
Ž001.w110x 4728
Ž001.w100x 3960
Tool dimension 4a = 12a = 20a, a-lattice constant 506 total tool atoms
Tool material Infinitely hard
Tool edge radius Sharp edge
Tool rake angle 08, 108, and 408
Tool Clearance angle 58
Depth of cut 0.81 y 1.62 nm
Width of cut 1.62 nm and 3.24 nm
Cutting speed 500 mrsec
Bulk temperature 293 K
 R. Komanduri et al.r Wear 242 (2000) 60–88
Fig. 2. Various crystal orientations and the corresponding cutting direc-
tions for cubic materials w47x.
w47x that are used in this investigation. Fig. 3 shows
schematically the orientation of the work material with
respect to the direction of cutting w50x. It should be noted
that while the simulation size of the work material is
maintained constant for all the crystal orientations and
cutting directions ŽTable 2., the number of planes and
consequently, the total number of atoms considered in the
simulation size depend on the crystal orientation. The
number of atoms in the work material varies from 3960 to
4852 depending on the crystal setup. Table 2 also tabulates
the total number of atoms in the work material for various
combinations of crystal orientation and cutting direction.
Consequently, the number of atoms to be cut for a particu-
lar depth and width of cut will change with orientation and
cutting direction. While, the work material orientation is
varied, the tool orientation is maintained constant in all the
simulations ŽTable 2.. The total number of atoms in the
tool is 506.
The cutting speed used, namely 500 mrs, is very high
compared to conventional speeds Ž1–10 mrs. in UPM.
Unfortunately, it is necessary to use such high cutting
speeds to enable MD simulations to be conducted in a
reasonable period of time Ža few days per run instead of a
few weeks per run.. Currently, this is one of the drawbacks
of MD simulations. It is possible that high cutting speeds
may produce spurious effects. It is also possible that the
properties that we are investigating are insensitive to tool
speed so that no aphysical effects are produced. Since we
cannot execute the MD simulations at conventional cutting
speeds of 1 to 10 mrs, these theoretical methods cannot be
used to investigate this point. However, it is possible to
65
study nanocutting at tool speeds in the experimental range
using Monte Carlo simulation techniques. At present, we
are developing computer codes to implement such studies.
We anticipate that comparison of Monte Carlo results with
MD simulations will provide a clear picture of the arti-
facts, if any, that are generated by employing high cutting
speeds.
The potential used in the simulations is a pairwise sum
of Morse potentials between the lattice atoms of the work
material plus a second summation of pairwise Morse po-
tentials between the atoms of the tool and those in the
work material, i.e.:
NW NW N W NT
Vtotal s V T s ÝÝ VML Ž ri j . q Ý Ý VMTL Ž ri j . ,
is1 j)i is1 js1
where ri j is the i–j interparticle distance and:
V ML Ž ri j . s D L exp  y2 a L Ž ri j y reL . 4
y2exp  ya L Ž ri j y reL . 4 for ri j F rc ,
V ML Ž ri j . s 0 for ri j ) rc ,
V MTL Ž ri j . s D T exp  y2 a T Ž ri j y reT . 4
y2exp  ya T Ž ri j y reT . 4 for ri j F rc ,
V MTL Ž ri j . s 0 for ri j ) rc .
NW and NT are the number of lattice atoms in the work
material and tool, respectively. The potential parameters
for the work material, D L , a L , and reL are adjusted to the
measured sublimation enthalpy, Debye temperature, and
nearest-neighbor spacings for aluminum. The three param-
eters for the tool-work material potential, D T , a T , and reT
are obtained by standard combining rules with the parame-
ters for the pure materials. The cutoff radius Ž rc . is chosen
such that the ratio of the potential at the cutoff point to that
at equilibrium is less than 4%. The use of such a cutoff
radius ensures that the calculations will not spend large
quantities of computational time to evaluate the forces that
are near zero. It should be noted that there are no potential
terms connecting the atoms of the tool with the work
material atoms in the boundary zone. Consequently, the
Fig. 3. Schematic showing the orientation of the workmaterial with
respect to the direction of cutting w50x.
66 R. Komanduri et al.r Wear 242 (2000) 60–88
Table 3
Atomic density and distance between planes for aluminum crystal Žafter
Dieter, 1986.
Orientation Atomic density per Distance between
unit area, rA2 planes, A
Octahedral 1114 4r63a2 Ž0.141. ar63 Ž2.338.
Cube 1004 2ra2 Ž0.122. ar2 Ž2.025.
Dodecahedral 1104 2r62a2 Ž0.086. ar262 Ž1.432.
tool can, in effect, move through the B-zone atoms as if
they are not present. The potential parameters for the work
material are given in Table 2.
The use of pairwise potential in the simulation merits
some comment. Numerous trajectory investigations of
complex chemical reactions in the gas phase w51x and in
the solid state under matrix isolation conditions w52x have
shown that pairwise potentials yield accurate results so
long as the process under investigation does not involve
the scission and formation of covalent chemical bonds. If
the machining process involves covalently bonded materi-
als such as silicon or diamond, more complex potential
forms must be employed. Other potential forms can, of
course, be used for any system. One such potential is the
embedded-atom potential. Further MD studies will employ
this formulation for the potential. When these calculations
are complete, a comparison of the present results obtained
with pairwise potential with those given by an embedded-
atom functional form will permit an accurate assessment of
the sensitivity of the computed dynamics to the pairwise
assumption.
Table 3 gives the atomic density and the distance
between the planes with respect to the orientation of the
aluminum crystal w1x. The atomic density for aluminum, an
FCC material, is maximum for the octahedral Ž111. plane
and minimum for the dodecahedral Ž110. plane. Note that
the planes of greatest atomic density Žatoms per unit area.
also are the most widely spaced planes. Both the atomic
density and the distance between the atoms in a given
direction of cutting are important considerations, for slip
will occur on the densest planes and the shortest directions.
Thus, a combination of both these factors affect the nature
of plastic deformation of this material in nanometric cut-
ting.
4. Advantages and current limitations of MD simula-
tion of nanometric cutting
4.1. AdÕantages
Ž1. Unlike in FEM, nodes and distance between nodes
in MD simulations are not selected arbitrarily but are
chosen on the basis of more fundamental units of the
material, namely, centers of the atoms as the nodes and
interatomic distances or lattice constant as the distance
between nodes.
Ž2. MD techniques offer higher temporal and spatial
resolution of the cutting process than is possible by any
other technique including the continuum mechanics ap-
proach, finite difference methods, and FEM. Hence, any
physical phenomena not accounted for in continuum analy-
sis due to size limitations can be effectively investigated
by MD simulation.
Ž3. MD techniques can be used effectively to simulate
the mechanics of nanometric cutting.
Ž4. MD techniques do not require the use of expensive
equipment, such as ultraprecision diamond turning ma-
chine, diamond tools, and considerable experimentation to
obtain data.
Ž5. In MD simulation, since the process can be reduced
to its fundamental units for analysis, MD data should
provide the theoretical limits of the machining process.
Ž6. Effect of such variables as edge radius, rake angle,
and cut depth can be easily and effectively varied in MD
simulation. The experimental work requires expensive sin-
gle crystal diamond tools, careful characterization of the
tool, and considerable testing on an ultraprecision machine
tool, which is both time consuming and costly. In MD
simulations, one can define these variables and conduct
simulations accordingly.
Ž7. It is easy to vary the properties of the work materi-
als and cutting tools in MD simulations. For example, to
study the effect of relative hardness of the tool with
respect to work material, the hardness values can be
defined simply in the MD simulation but to obtain tools
with these specified hardness may be difficult, if not
impossible, in some cases.
Ž8. Contrary to general perception that MD simulations
can only be done on perfect materials and cannot address
real materials, it can be shown that defect structures, such
as grain boundaries, voids, second phase particles, disloca-
tions, etc., can be accurately modeled though on a limited
scale and under idealistic conditions.
Ž9. Tool-work interactions that cannot be studied by
FEM techniques, can be addressed in MD simulation.
Thus, tool wear, plastic deformation of the tool, and
subsurface deformation of the work material can all be
studied for some simple systems. For example, tool wear
in machining iron with a diamond tool or machining of
silicon with a diamond tool can be investigated using the
actual potential of these materials and suitable interaction
potentials.
Ž10. Effect of crystal orientation of the work materialr
tool on the mechanics of chip formation in machining can
be investigated systematically. Similar experimental work
would be expensive due to very high cost of single crystal
materials and specimen preparation time.
4.2. Current limitations
Ž1. Number of atoms considered in the work material is
rather small Žranging from a few hundred to a few thou-
 R. Komanduri et al.r Wear 242 (2000) 60–88
sand atoms. and a few hundred atoms for the tool. Perhaps
a million atoms would be an upper limit for the work
material at this stage and this would take considerable time
for simulation. This limitation may still apply because of
the computational time required, if one were to reduce the
cutting speeds close to conventional Ž; 2 mrs.. However,
it may be possible to simulate larger number by combining
MD simulation with statistical mechanical approaches, such
as Monte Carlo simulation. Some limitations of the num-
ber of atoms can be overcome using techniques, such as
Length Restricted MD simulation.
Ž2. Applied mainly to nanometric cutting, i.e., cut depth
in the nanometer range and is not in the general range of
machining. This, however, is not a limitation especially
when investigating the mechanics of nanometric cutting.
Experimental results in conventional machining can be
compared to the results in nanometric cutting with appro-
priate consideration for the specimen size, or the size
effect.
Ž3. Cutting speeds used are extremely high Ž100–500
mrs. due to long processing times. It is without doubt that
the cutting speeds used in MD simulation are too high and
somewhat unrealistic. This is a natural criticism of the MD
simulation of machining studies. However, with the ad-
vances in both hardware and software used in the MD
simulation, it would be possible in the not too distinct
future to simulate conditions much closer to the actual
cutting conditions. It may be noted that even at these
speeds, it is possible to simulate certain aspects of nano-
metric cutting realistically, which is not that easy by other
experimental techniques andror requires extensive experi-
mentation and analysis
Ž4. Currently, MD simulations are applied to only sim-
ple systems, such as single elements for the work material
and the tool. This will be the case till potential energy
surfaces are developed for other materials systems of
interest, which is no trivial matter. There are, however,
considerable number of applications of nanometric cutting
of nonferrous work materials, such as Cu, Al and semicon-
ductor materials, such as Si and Ge with single crystal
diamond tool. Similarly, wear of diamond in machining
iron can be simulated. Also, one can conduct MD simula-
tion of work materials, which are alloys whose compo-
nents are mutually soluble in both liquid and solid states,
such as nickel–copper alloys. The distribution of the atoms
in the work material will be proportional to the atomic
weight percent of the respective elements.
Ž5. MD simulation is applied thus far for mostly pure
materials with no defects such as voids, grain boundaries,
dislocations, second phase particles, etc. Various aspects of
these are addressed recently and it is possible to simulate
the presence of grain boundaries, voids, presence of sec-
ond phase particles to a certain extent under idealistic
conditions. Thus, defect structure in the work material can
be taken into account in MD simulation. The density, size,
and shape of the defects may have to be addressed by
67
incorporating statistical mechanical approaches, such as
Monte Carlo simulation.
Ž6. Simulation time is long Žcan be several hundred
hours for each simulation.. Fortunately, with the availabil-
ity of reasonably low priced workstations with high com-
putational speeds and considerable memory, simulations
are done without the need for human involvement during
most of this period.
Ž7. MD simulation is applied thus far mostly to quasi
2-D Žmostly planar. cutting. This is not a real limitation
but a practice by some researchers. A quasi 3-D cutting
Žplane strain. should be conducted even if that involves
more processing time as it is more representative of the
real process. It may be noted that much of FEM analysis of
cutting is 2-D cutting and much of the mechanics of the
cutting process developed thus far is 2-D.
Ž8. In most of the MD simulation studies reported thus
far, the tool is generally considered infinitely hard; hence,
tool–work interactions, tool wear, tool deformation are
neglected. However, this limitation can be easily relaxed
when appropriate interface parameters for the potential
function are developed.
5. Results and discussion
5.1. Effect of crystal orientation and direction of cutting on
nanometric cutting of single crystal aluminum
In the following, the nature of deformation and the
variation of cutting forces and specific energy in nanomet-
ric cutting will be presented.
5.1.1. On the nature of deformation in cutting
Figs. 4Ža. – Žd. –9Ža. – Žd. are MD simulation plots of
nanometric cutting showing various stages for specific
combinations of workpiece orientation, namely Ž111.,
Ž110., and Ž001., and cutting direction, namely w110x,
w211x, and w100x with a 108 rake tool. For example, for
Ž111. orientation, the cutting directions used are w110x and
w211x; for Ž110. orientation they are w110x and w001x; and
for Ž001. orientation they are w110x and w100x. It may be
noted that the discussion of results presented in the follow-
ing is based not only on the MD simulation plots of the
various stages of cutting wFigs. 4Ža. – Žd. –9Ža. – Žd.x but also
on the detailed study of the animation of the nanometric
cutting process under various conditions. The animations
were accomplished using a special program developed at
Oklahoma State University. It will be shown that the
nature of deformation ahead of the tool, the generation and
propagation of the dislocations, and the subsurface defor-
mation of the work material all depend very much on the
orientation and the direction of cutting. Even the mecha-
nism of chip formation will be shown to vary significantly
depending on the crystal orientation and direction of cut-
ting. It will also be shown that while the chip formation
68 R. Komanduri et al.r Wear 242 (2000) 60–88

Fig. 4. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w110x direction
and Ž111. crystal orientation. Rake angle 108.

mechanism is similar to the conventional shear ahead of
the tool in the case of a polycrystalline material for the
work material-cutting direction combination of Ž001. w100x,
they are distinctly different in other combinations. It will
also be shown that the elastic recovery along the machined
surface of the work material is different for different
combinations of crystallographic orientations and cutting
directions thereby affecting the surface finish and integrity
of the finished surface. Some of the elastic recovery
relaxes the atoms in the crystal near the machined surface
to their nearly original state thereby reducing the subsur-
face deformation.
Fig. 4Ža. – Žd. shows various stages of MD simulation of
nanometric cutting of a single crystal aluminum along
w110x cutting direction and Ž111. crystal orientation. Ini-
tially, the material is deformed ahead of the tool with
minimal deformation in the vicinity of the cutting tool
ŽFig. 4Ža.. as in conventional cutting at large depths of cut.
Apart from this, the uncut material in the workpiece seems
to be little affected by the motion of the tool. The chip
formation appears to be predominantly due to compression
ahead of the tool combined with shear along the cutting
direction ŽFig. 4Žb. and Žc... As cutting progresses, the
deformation ahead of the tool in the depth of cut region as
well as below this in the workpiece leading to subsurface
deformation in the machined surface Žunder the clearance
surface of the tool. ŽFig. 4Žb.. can be seen. It may be noted
that Ž111. w110x combination involves the densest plane
with the cutting performed along the close packed direc-
tion Žsee Table 3.. As a result, the material ahead of the
tool is compressed significantly with cutting. As cutting
progresses, not only the material ahead of the tool is
 R. Komanduri et al.r Wear 242 (2000) 60–88 69

Fig. 5. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w211x direction
and Ž111. crystal orientation. Rake angle 108.

deformed but several layers below the uncut material
ahead of the tool tip is affected ŽFig. 4Žb. and Žc... As the
tool passes this region, partial elastic recovery of the
deformed subsurface region takes place. From Fig. 4Žd.,
which is the final stage of the cutting process, the amount
of subsurface deformation appears to be nearly equal to the
depth of cut. However, as the tool progresses further, some
of the subsurface deformation underneath and ahead of the
tool tip is released, resulting in the subsurface deformation
of only about half the depth of cut was in Fig. 4Žc.x. Also,
much of the remaining work material is undisturbed, as no
disorder in the crystal can be seen. The chip appears to be
thick and shorter due to predominant compression ahead of
the tool together with shear along the cutting direction.
Fig. 5Ža. – Žd. shows various stages of MD simulation of
nanometric cutting when cutting along w211x direction and
Ž111. crystal orientation. Fig. 5Ža. shows the generation
and propagation of dislocations into the work material at
an angle of ; 608 to the cutting direction Žanticlockwise..
It may be noted that the direction of dislocation motion in
this case is different to the dislocation motion observed in
Fig. 4Ža. – Žd.. Though the crystal orientation is the same in
both cases, the cutting directions are different. Incidentally
for a cube system, the angle between the slip plane Ž111.
and the slip direction w211x is 61852X w53x. The material in
the shear zone also seems to be deforming at an angle of
; 608, as though a mirror image of the dislocations propa-
gating into the work material ŽFig. 5Žb. and Žc... As
cutting progresses, multiple dislocations are observed to
travel through the entire depth of the work material ŽFig.
5Žb... Fig. 5Žd. shows the final stage of the cutting process
with minimal subsurface deformation except for the dislo-
70 R. Komanduri et al.r Wear 242 (2000) 60–88

Fig. 6. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w110x direction
and Ž110. crystal orientation. Rake angle 108.

cations. However, the elastic recovery enables the move-
ment of many of the dislocations to the free surface
Žmachined surface. resulting in minimal subsurface defor-
mation. The machined surface indicates better finish and
integrity than that observed with Ž111. w110x combination
ŽFig. 4Žd... Also, Fig. 5Žd. shows lesser amount of plastic
deformation ahead of the tool in comparison to Fig. 4Žd..
This is due to the differences in the dislocation motion as
it leads to variations in the nature of plastic deformation.
This, consequently, leads to the variation in forces, force
ratio, specific energy, and subsurface deformation, as will
be discussed shortly.
Fig. 6Ža. – Žd. shows the MD simulation of nanometric
cutting at various stages when cutting along the w110x
direction with Ž110. crystal orientation. It can be seen from
Fig. 6Ža. – Žc. that dislocations are generated parallel to the
cutting direction in the region of depth of cut of the work
material as well as perpendicular to the cutting direction
into the work material underneath the tool. Also seen in
Fig. 6Ža. as well as from the animation studies are the
planes within the depth of cut, which glide past one
another along the cutting direction like a deck of cards
sliding over one other. Consequently, there is very little
subsurface deformation underneath the tool initially. It
may be noted that slip of the layers within the uncut depth
along the cutting direction Žw110x. was in Fig. 6Ža.x was not
observed with the Ž111. orientation ŽFig. 4Ža.. even though
the cutting direction was the same. In Fig. 4Žb., subsurface
deformation below the depth of cut in the work material
was observed in the initial stages itself. In contrast, Fig.
6Žb. shows no such deformed layer below the depth of cut
though the cutting direction is the same in both cases. Fig.
 R. Komanduri et al.r Wear 242 (2000) 60–88
Fig. 7. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w001x direction
and Ž110. crystal orientation. Rake angle 108.
6Žc. shows the generation and propagation of additional
dislocations perpendicular Žinto the work material. to the
cutting direction as a result of dislocations generated along
the cutting direction. It is also possible that these disloca-
tions may have been generated due to the boundary atoms
located farther from the tool in the cutting direction, which
can obstruct the dislocations propagating parallel to the
cutting direction. However, it will be shown ŽFig. 8Ža. – Žd..
that in the case of Ž001. w110x combination, where the
dislocations propagate parallel to the cutting direction
wsimilar to Fig. 6Ža. – Žd.x, no such dislocations propagating
perpendicular to the cutting direction was observed. It,
therefore, appears probable that the dislocations propagat-
ing perpendicular to the cutting direction in this case may
have been generated due to the orientation effect. Fig. 6Žd.
shows the final stage of the cutting process where the
perpendicular dislocations into the work material observed
71
in Fig. 6Žc. under the tool tip are no longer present in the
work material although new dislocations are generated
instead. It was found from the animation of the MD
simulation process that many of the dislocations generated
perpendicular to the cutting direction terminated through
the free surface due to elastic recovery of the work mate-
rial after cutting. The initiation of the perpendicular dislo-
cations resulted in minor disorder of the atoms near the
surface towards the end of the cutting process. However,
some of these dislocations were observed to travel through
the entire depth of the work material. Those that could not
escape completely through the machined surface due to
elastic recovery were found to introduce minor lattice
disorders in the machined surface.
Fig. 7Ža. – Žd. shows the MD simulation of nanometric
cutting at various stages when cutting along w001x direction
with Ž110. crystal orientation. In contrast to the other
72 R. Komanduri et al.r Wear 242 (2000) 60–88

Fig. 8. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w110x direction
and Ž001. crystal orientation. Rake angle 108.

orientations and cutting directions presented earlier, the
dislocations are seen generated perpendicular to the cutting
direction ahead of the tool and propagated both below and
above the work material ŽFig. 7Žb... This mode of defor-
mation is somewhat peculiar to single crystal material as
no such effect was observed in conventional machining
with polycrystalline materials. Hence, the plastic deforma-
tion around the tool is constrained to this region only. As
the dislocations are generated perpendicular to the cutting
direction, the deformation ahead of the tool tip is accompa-
nied by shear in this direction resulting in very high values
of the shear angle. This, however, was not the case with
the other combinations of crystal orientations and cutting
directions discussed earlier. Though there was a difference
in the amount of plastic deformation ahead of the tool
ŽFigs. 4–6Ža. – Žd.., the deformation was more of shear
than compression. As cutting proceeds ŽFig. 7Žb. – Žd.., the
subsurface deformation is observed to be rather low. The
dislocations Žor the subsurface deformation. observed in
Fig. 7Žb. or Žc. are no longer seen in Fig. 7Žc. or Žd.. From
a study of the animation of the MD simulation process, it
was observed that the elastic recovery was rather rapid for
this combination. Though, a large number of dislocations
were observed to propagate into the work material, many
of them escaped through the machined surface. Rest of the
dislocations deep in the work material rearranged them-
selves by the end of the process leaving behind practically
no disorder in the work material. Fig. 7Žd. shows the chip
to be thin and long with minimal subsurface deformation
except for the atoms at or near the surface. The chip
 R. Komanduri et al.r Wear 242 (2000) 60–88 73

Fig. 9. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w100x direction
and Ž001. crystal orientation. Rake angle 108.

thickness was observed to be minimum for this particular
combination in comparison to the combinations discussed
earlier.
Fig. 8Ža. – Žd. shows MD simulation plots of the various
stages of the nanometric cutting process along w110x direc-
tion with Ž001. crystal orientation. Similar to the observa-
tions made earlier with Ž110. w110x ŽFig. 6Ža. – Žd.. combi-
nation, dislocations propagating along the cutting direction
are seen from Fig. 8Ža.. Fig. 8Žb. shows the stage after the
tool has moved a few nanometers into the work material
showing extensive slip along the cutting direction. Also,
dislocations moving along the cutting direction in the work
material under the depth of cut region can be seen. How-
ever, this was not the case with the other two orientations
wŽ111. and Ž110.x machined along w110x cutting direction.
In the case of Ž111. orientation ŽFig. 4Žb.., subsurface
deformation was observed in the form of lattice disorder.
In the case of Ž110. orientation ŽFig. 6Žb.. dislocations
propagating into the work material perpendicular to the
cutting direction were observed. However, with Ž001. ori-
entation, dislocations move along the cutting direction in
the work material as well as in the depth of cut region. The
amount of subsurface deformation increases as the cutting
proceeds along w110x direction. However, the dislocations
in the subsurface continue to move along the cutting
direction ŽFig. 8Žc. and Žd... Rest of the work material
seems to be undisturbed by the cutting process as can be
observed from the final stage of cutting ŽFig. 8Žd... The
subsurface disorder seen in Fig. 8Žb. and Žc. can still be
seen in Fig. 8Žd. but to a lesser extent. From this, the
74 R. Komanduri et al.r Wear 242 (2000) 60–88

amount of elastic recovery seems to be very low in the
case of Ž001. orientation. The amount of minor disorder in
the atoms at and near the subsurface is estimated to be
about the depth of cut.
Fig. 9Ža. – Žd. shows MD simulation plots of the various
stages of the nanometric cutting process along w100x direc-
tion with Ž001. crystal orientation. Fig. 9Ža. shows plastic
deformation ahead of the tool and dislocations propagating
into the work material at an angle of ; 458 to the cutting
direction. Fig. 9Žb. shows multiple dislocations generated
from the tool tip and propagating into the work material. It
may be noted that in the case of Ž111. w211x combination,
the dislocations are observed to propagate at an angle of
; 608 with respect to the cutting direction ŽFig. 5Žb... Fig.
9Žc. shows an intermediate stage where the dislocations
have propagated deep into the work material. Also, seen
from the figure is the elastic recovery of the surface atoms
as the tool moves forward. Fig. 9Žd. shows the final stage
of the cutting process where the dislocations propagate
into the entire depth of the work material. Disorder in the
lattice arrangement of the crystal Žor subsurface deforma-
tion. immediately beneath the machined surface was ob-
served to be limited to a fraction of the depth of cut. Even
the dislocations generated in the work material may termi-
nate into the machined surface as cutting progresses.
Closer examination of Figs. 4Ža. – Žd. –9Ža. – Žd. as well
as the animations of the MD simulation of nanometric
cutting of aluminum crystals of different crystal orienta-
tions and directions of cutting indicates a significant differ-
ence in the mechanism of shear as well as the shear angle
for different orientations. For example, Fig. 9Žd. shows
that the shear plane orientation is much closer to conven-
tional Ž- 458.. However, in the case of Ž001. w110x combi-
nation, dislocations propagating parallel to the cutting
direction both in the depth of cut region as well as beneath
the depth of cut region in the work material were observed.
In the case of Ž111. orientation and in the w211x direction,
the dislocations are generated at ; 608 to the cutting
direction. The material in the shear zone also seems to be
deforming at an angle of ; 608, as a mirror image of the
dislocations propagating into the work material. The shear
angle for Ž111. w110x is far below the shear angle as
observed with Ž111. w211x. In the case of Ž110. crystal
orientation and w110x cutting direction, the dislocations are
generated along the cutting direction. Consequently, there
is very little subsurface deformation. However, the sec-
ondary dislocations created perpendicular into the work
material do result in some degree of subsurface deforma-
tion. In contrast in Ž110. crystal orientation but in the w001x
cutting direction, the dislocations are generated perpendic-
ular to the cutting direction. Consequently, the deformation
ahead of the tool is accompanied by shear perpendicular to
the cutting direction. Also, with Ž110. w001x combination, a
large amount of elastic recovery was observed. Conse-
quently, minimum subsurface deformation was observed
towards the end of the process suggesting this combination
as a possibility for obtaining better finish in the finished
component. Table 4 summarizes the mode of dislocation
generation and propagation for various crystallographic
orientations and cutting directions.
This variation in the dislocation generation and propa-
gation can also be explained in terms of the angle between
the cutting direction and the family of slip direction ²110:
of an FCC crystal. For example, the angle between w100x
cutting direction and the slip direction corresponds to
either 458 or 908 w53x. From the simulations, the disloca-
tions in the case of Ž001. w100x combination seem to
propagate at ; 458 to the cutting direction ŽFig. 9Ža. – Žd...
In the case of Ž110. w001x combination, the dislocations
seem to propagate perpendicular Ž908. to the cutting direc-
tion ŽFig. 7Ža. – Žd... In both these combinations, the cut-
ting direction corresponds to the ²100: family. In the case
of cutting along w110x direction the angle between the
cutting direction and the slip direction can be either 08,
608, or 908 w53x. Consequently, cutting along this particular
direction produced dislocations either parallel to ŽFig.
8Ža. – Žd.. or both parallel and perpendicular to ŽFig. 6Ža. –
Žd.. the cutting direction. Finally, the angle between w211x
cutting direction and the slip direction can be either 308,
548, 738, or 908 w53x. In the current study, the dislocations
in the case of Ž111. w211x combination were observed to
propagate at an angle of 608 to the cutting direction. Based
on the current study, it seems possible to predict the
direction of primary dislocation propagation based on the
angle between the cutting direction and the slip direction
of the crystal.
The thickness of the chip was observed to be minimum
with Ž110. w001x combination and maximum in the case of

Table 4
Mode of dislocation generation and propagation as well as standard deviation of force variation for various crystal orientations and cutting directions
No. Cutting Plane Cutting Direction Dislocation Generation and Propagation Standard Deviation of Force Variation,
Nrmm= 10 2
1 Ž111. w110x Compression and shear 1.040
2 w211x ; 608 1.093
3 Ž110. w110x Parallel and perpendicular to the cutting direction 1.248
4 w001x Perpendicular to the cutting direction 2.043
5 Ž001. w110x Parallel to the cutting direction 1.233
6 w100x ; 458 0.996
 R. Komanduri et al.r Wear 242 (2000) 60–88 75

Ž111. w110x combination. The variation in the chip thick-
ness and the shear angle are due to the shear plane aligning
itself for different orientations to enable easy glide or easy
material removal and consequent lower forces Žminimum
energy.. The differences in the dislocation motion lead to
variations in the nature of plastic deformation and conse-
quently the cyclic variation of forces, specific energy,
force ratio, and subsurface deformation.
5.1.2. On the nature of Õariation of the forces and energy
Table 5 summarizes the results Žthe magnitudes of the
cutting and thrust forces, the force ratio, the resultant
force, and the specific energy. of the MD simulation of
nanometric cutting on single crystal aluminum for different
orientations, cutting directions, and depths of cut Ž0.81–
1.62 nm.. An infinitely hard tool with a 108 rake angle and
a 58 clearance angle cutting was used at a velocity of 500
mrs.
Fig. 10Ža. – Že. shows the variation of the cutting and
thrust forces, the ratio of the thrust force to the cutting
force, the resultant force, and the specific energy, respec-
tively, for different depths of cut Ž0.81–1.62 nm., different
crystal orientations, and different cutting directions. Among
all planes and directions investigated, the cutting force was
minimum in nanometric cutting on Ž111. plane along w110x
cutting direction. This can be attributed to the fact that
Ž111. plane is the close packed plane and w110x is the close
packed direction. Consequently, they constitute the easy
slip system for an FCC crystal and hence result in the
lowest values of the forces. It may be noted that along a
particular cutting direction Žw110x., the cutting force is
minimum on Ž111. plane and maximum on the Ž001.
plane. However, according to theory, Ž110. plane offers the
maximum resistance to slip as the distance between two
Ž110. planes is minimum and Ž110. is also the less densely
packed plane ŽTable 3.. Consequently, referring to Table 3,
one would expect the forces to be maximum on Ž110.
plane, which is not in agreement with the MD simulation
results. However, it may be observed from Fig. 10Ža. that
the results are consistent for different depths of cut. It can
also be inferred from Fig. 10Ža. that for a particular
orientation, the cutting force is least along w110x direction
with Ž001. plane being an exception. On Ž001. plane,
minimum force is experienced along w100x direction. The
thrust force ŽFig. 10Žb.. does not seem to follow any
particular trend as the cutting force. This is expected as the
energy required for plastic deformation is determined by
the cutting force. However, the minimum and the maxi-
mum thrust forces occur for the same orientations as the
cutting force.
From Fig. 10Žd., it can be seen that the resultant force
follows the same trend as the cutting force. This suggests
that the cutting force is the major variable affected by the
orientation when machining is carried out with positive
rake tools. The thrust force seems to play a negligible
effect on the resultant force experienced by the tool. From
Fig. 10Že., it can be seen that the specific energy tends to
increase with decreasing depth of cut indicating a possible
size effect reported by many previous researchers w45,54–
58x. It can be seen that the specific energy is significantly
influenced by both the crystal orientation of the work
material and the cutting direction.
Fig. 11Ža. – Žc. shows the variation of the cutting force
with cutting distance for three different combinations of
workpiece orientations and cutting directions, namely Ž111.
w110x, Ž110. w110x, and Ž001. w100x, respectively. Table 4

Table 5
Results of MD simulation study conducted on aluminum single crystals for different orientations and different directions of cutting for various depths of
cut with a 108 rake tool
Crystal Cutting Cut depth, Cutting forcer Thrust forcer Thrust forcer Resultant forcer Specific energy,
orientation direction nm unit width, unit width, Cutting force unit width, Nrmm2 = 10y5
Nrmm= 10 2 Nrmm= 10 2 Nrmm= 10 2
111 y110 0.810 1.723 1.563 0.907 2.326 0.213
1.215 2.186 1.511 0.691 2.657 0.180
1.620 3.306 1.732 0.524 3.732 0.204
y211 0.810 2.395 1.728 0.722 2.953 0.296
1.215 3.174 1.664 0.524 3.584 0.261
1.620 4.010 1.289 0.321 4.212 0.248
110 y110 0.810 1.648 1.209 0.734 2.044 0.203
1.215 2.725 1.468 0.539 3.095 0.224
1.620 3.529 2.304 0.653 4.215 0.218
001 0.810 2.143 1.091 0.510 2.405 0.265
1.215 3.661 2.520 0.688 4.444 0.301
1.620 4.454 1.005 0.226 4.566 0.275
001 y110 0.810 2.145 2.080 0.970 2.988 0.265
1.215 3.116 2.617 0.840 4.069 0.256
1.620 4.228 3.110 0.736 5.249 0.261
100 0.810 1.857 1.471 0.792 2.369 0.229
1.215 2.494 1.798 0.721 3.075 0.205
1.620 3.437 1.708 0.497 3.838 0.2122
76 R. Komanduri et al.r Wear 242 (2000) 60–88

w001x, and Ž001. w110x4 , are not shown here, they exhibited
higher dynamic force variation in comparison to the com-
binations presented here ŽTable 4.. Each plot of force
variation for a particular orientation and cutting direction
was so chosen as to yield the minimum force for that
particular orientation. For example, in the case of Ž110.
orientation, w110x cutting direction, the force exhibits a
standard deviation value of 0.0125 Nrmm in comparison
to 0.0204 Nrmm with w001x cutting direction. Conse-
quently, w110x cutting direction was selected as it yields the

Fig. 10. Ža. – Že. Variation of the cutting and thrust forces, the ratio of
thrust force to cutting force, the resultant force, and the specific energy,
respectively, for different depths of cut Ž0.81–1.62 nm., different crystal
orientations, and different cutting directions. Rake angle 108.

tabulates the standard deviation of the force values from

the mean for different combinations. The standard devia-
tion was used to define the dynamic force variation for Fig. 11. Ža. – Žc. Variation of the cutting force with cutting distance for
various combinations. Even though the other combinations three different combinations of crystal orientations and cutting directions,
studied in this investigation, namely Ž111. w211x, Ž110. namely, Ža. Ž111. w110x, Žb. Ž110. w110x, and Žc. Ž001. w100x, respectively.
 R. Komanduri et al.r Wear 242 (2000) 60–88 77

minimum dynamic force variation for Ž110. orientation.
The biased method Žn-method. was used for evaluating the
standard deviation of the force curves, which defines how
widely the force values are dispersed from the average
value. The formula used to determine the standard devia-
tion of the force values is given in the following:
nS x2y Ž S x2 .
( n2
, et al. w48x.
tion. It can be seen that Ž110. w110x combination presents
the highest force variation ŽFig. 11Žb... Also, the dynamic
components of the force for Ž111. w110x and Ž001. w100x
combinations ŽFig. 11Ža. and Žc.. were found to be similar
although the amplitude of force variation was lower for
Ž001. w100x combination than for Ž111. w110x combination.
This result is in agreement with the results reported by To

where, x is the value of the cutting force and n is the total
number of values for which all the points in the curve ŽFig.
11Ža. – Žc.. are considered. The standard deviations of the
force curves were observed to be 0.0104 Nrmm for Ž111.
w110x combination, 0.0125 Nrmm for Ž110. w110x combi-
nation, and 0.00996 Nrmm for the Ž001. w100x combina-
5.2. Effect of rake angle on nanometric cutting of single
crystal aluminum
5.2.1. On the nature of deformation in cutting
In this series of tests, MD simulations of nanometric
cutting were conducted on single crystal aluminum for

Fig. 12. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w110x
direction and Ž111. crystal orientation. Rake angle 408.
78 R. Komanduri et al.r Wear 242 (2000) 60–88
different orientations, namely Ž111., Ž110., and Ž001.4 and
cutting directions, namely ²w110x, w211x, w100x: by varying
the tool rake angle Ži.e., 08, 108, and 408.. The depth of cut
was maintained constant at 1.62 nm. Figs. 12–17 are the
MD simulation plots of nanometric cutting with a 408 rake
tool for various orientations and cutting directions, respec-
tively. The MD simulation plots for the 08 rake tool are not
given here as the differences in the nature of deformation
between 08 and 108 rake tools are not significant.
Fig. 12Ža. – Žd. shows MD simulation plots of the vari-
ous stages of the nanometric cutting process along the
w110x direction with Ž111. crystal orientation. A compari-
son of the same combination of crystal orientation and
cutting direction but with different rake angles wFig. 12Ža. –
Žd. for 408 rake with Fig. 4Ža. – Žd. for 108 rakex indicate
some similarities but other differences. For example, a
comparison of the initial stages of deformation ŽFigs. 12Ža.
Fig. 13. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w211x
direction and Ž111. crystal orientation. Rake angle 408.
and 4Ža.. shows that the deformation is found to be
predominantly in front of the tool with a 108 rake while
with a 408 tool it is ahead of the tool as well as below the
uncut material. The smaller included angle thus provides
more uniform distribution of stresses in the work material
at the tool tip resulting in deformation both in the shear
zone in the depth of cut region and below the uncut
material of the workpiece. With the progress of cut, the
subsurface deformation is found to be somewhat similar to
a 108 rake tool although more with the latter. Comparison
of Fig. 12Žb. – Žc. with Fig. 4Žb. – Žc. suggests lower amount
of plastic deformation ahead of the tool with a 408 rake
tool than with a 108 rake tool. Further, as can be expected,
the shear angle with a 408 rake tool is much higher Žand
the chip longer. ŽFig. 12Žd.. than that with a 108 rake tool
ŽFig. 4Žd... Fig. 12Žd. shows the final stage of the cutting
process where the amount of subsurface deformation seems
 R. Komanduri et al.r Wear 242 (2000) 60–88 79

to be somewhat lesser than that observed with a 108 rake
tool ŽFig. 4Žd...
Fig. 13Ža. – Žd. shows MD simulation plots of the vari-
ous stages of the nanometric cutting process along the
w211x direction with Ž111. crystal orientation. From Fig.
13Ža. and Žb., it can be noted that the dislocations propa-
gate at about the same angle Ži.e., ; 608, measured anti-
clockwise with respect to the cutting direction. as observed
earlier ŽFig. 5Ža. and Žb.. with a 108 rake tool. The
material ahead of the tool in the shear zone was deforming
at an angle of ; 608, as though a mirror image of the
dislocations propagating into the work material. However,
the number of dislocations observed in Fig. 13Žb. is far
less than that observed in Fig. 5Žb. though the combination
studied is the same except for the tool rake angle. Also, the
subsurface dislocations observed in Fig. 13Ža. and Žb. are
no longer observed in Fig. 13Žc.. This indicates that elastic
recovery has taken place thus relieving these dislocations.
However, no significant elastic recovery was observed in
Fig. 5Ža. – Žd.. With a 108 rake tool, the dislocations gener-
ated traveled through the depth of the work material and
could not reach the surface by elastic recovery. But in the
case of a 408 rake tool, the dislocations have propagated no
more than a few layers beneath the tool tip. Consequently,
the dislocations escape through the machined surface as
the tool advances. Fig. 13Žd. shows the final stage of the
cutting process. In comparison to Fig. 5Žd., Fig. 13Žd.
shows minimal subsurface deformation with very few dis-
locations. This shows that the tool geometry plays an
important role in addition to the orientation and cutting
direction effects. Hence, the results observed for the same
orientation and cutting direction can vary significantly, if

Fig. 14. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w110x
direction and Ž110. crystal orientation. Rake angle 408.
80 R. Komanduri et al.r Wear 242 (2000) 60–88
not in the nature, in the magnitude. The subsurface defor-
mation appears to be minimal with this tool geometry.
Fig. 14Ža. – Žd. shows MD simulation plots of the vari-
ous stages of the nanometric cutting process along w110x
direction with Ž110. crystal orientation. Fig. 14Ža. shows
the dislocations moving parallel along the cutting direction
similar to the one observed with a 108 rake tool ŽFig. 6Ža...
However, as the cutting progresses, an increasing number
of dislocations perpendicular to the cutting direction are
generated ŽFig. 14Žb., Žc. and Žd... This is due to the
differences in the chip formation process for different rake
tools as explained earlier walso can be seen by comparing
Figs. 14Žb. – Žc. and 6Žb. – Žc.x. With a 108 rake tool, all the
atom layers in the depth of cut were observed to glide
along the cutting direction ŽFig. 6Ža... In the case of a 408
rake tool, the planes at the lower end of the depth of cut
glide along the cutting direction initially followed by the
Fig. 15. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w001x
direction and Ž110. crystal orientation. Rake angle 408.
planes at the upper end. Consequently, this leads to an
increased amount of cross slip and hence, more disloca-
tions were observed to propagate into the work material
perpendicular to the cut depth ŽFig. 14Žd... The subsurface
deformation is also seen to be minimal as most of the
dislocations generated perpendicular to the cutting direc-
tion are relieved due to elastic recovery.
Fig. 15Ža. – Žd. shows MD simulation plots of the vari-
ous stages of the nanometric cutting process along the
w001x direction with a Ž110. crystal orientation. Fig. 15Ža. –
Žd., similar to Fig. 7Ža. – Žd., shows dislocations generated
in front of the tool. However, with a 408 rake tool ŽFig.
15Ža. – Žd.. the chip formation process is in such a way that
the dislocations generated ahead of the tool moved towards
the free surface rather than into the work material. The
animations of the MD simulation process showed some of
the dislocations escaping into the free surface of the
 R. Komanduri et al.r Wear 242 (2000) 60–88 81

Fig. 16. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w110x
direction and Ž001. crystal orientation. Rake angle 408.

unmachined part of the work material with the remaining
carried away by the chip. Also, no dislocations propagat-
ing into the work material perpendicular to the cutting
direction are seen ŽFig. 15Ža. – Žd.. in contrast to disloca-
tions moving into the work material perpendicular to the
cutting direction with a 108 rake tool ŽFig. 7Ža. – Žd... As
already mentioned, this mode of deformation is rather
unusual in machining and is peculiar to single crystal
material. Fig. 15Žd. shows very low subsurface deforma-
tion in comparison to Fig. 7Žd. due to the absence of
perpendicular dislocations propagating into the work mate-
rial. Most of the deformation process and the dislocations
are generated within the depth of cut and are carried away
by the chip leaving a better finish and the work material
with practically very few residual defects.
Fig. 16Ža. – Žd. shows MD simulation plots of the vari-
ous stages of the nanometric cutting process along the
w110x direction with Ž001. crystal orientation. The disloca-
tions move parallel to the cutting direction and the planes
within the depth of cut glide over each other ŽFig. 16Ža...
As the cutting progresses, more dislocations are generated
in the work material and all the dislocations propagate
along the cutting direction ŽFig. 16Žb. and Žc... The amount
of subsurface deformation seems to be much less ŽFig.
16Žd.. than that produced by a 108 rake tool ŽFig. 8Žd...
The rest of the work material remains completely unaf-
fected.
Fig. 17Ža. – Žd. shows MD simulation plots of the vari-
ous stages of the nanometric cutting process along w100x
direction with Ž001. crystal orientation. Fig. 17Ža. shows
82 R. Komanduri et al.r Wear 242 (2000) 60–88

Fig. 17. Ža. – Žd. MD simulation plots showing various stages of nanometric cutting of an aluminum single crystal workmaterial cutting along w100x
direction and Ž001. crystal orientation. Rake angle 408.

plastic deformation ahead of the tool and dislocations
propagating into the work material. The dislocations prop-
agate at an angle of ; 458 with respect to the cutting
direction. Fig. 17Žb. shows multiple dislocations generated
from the tool tip and propagating into the work material. It
may be noted that in the case of Ž111. w211x combination
the dislocations are observed to propagate at an angle of
; 608 with respect to the cutting direction wFig. 13Žb.x.
The extent of dislocation generation and the depth to
which they propagate into the work material are signifi-
cantly lower for a 408 rake tool ŽFig. 17Žc. and Žd.. than
for a 108 rake tool ŽFig. 9Žd... Fig. 17Žc. shows another
case of generation of cross slip where dislocations are
generated at right-angle to the first set of dislocations in
the work material. However, this was not observed for the
same orientation and cutting direction for a 108 rake tool
ŽFig. 9Ža. – Žd... As can be seen from Fig. 17Žc., disloca-
tions generating at ; 458 Žwith respect to the cutting
direction. align and propagate parallel to the shear plane as
in conventional machining with a polycrystalline work
material at normal depths of cut. However, in the case of
108 rake tool, the dislocations were observed to travel into
the work material and ahead of the tool tip at ; 908 to the
shear plane Ži.e., shear plane at ; 458 relative to the
cutting direction and dislocations at 458 below cutting
direction..
In summary, the chip length was observed to increase
and the subsurface deformation to decrease for the same
orientations as the rake angle is increased. Also, the num-
ber of dislocations and the distance traveled into the work
material were observed to decrease with increasing tool
rake angle. In the case of Ž110. w001x combination, the
 R. Komanduri et al.r Wear 242 (2000) 60–88 83

dislocations were observed to generate within the cut depth
and escape through the unmachined free surface of the
work material and the rest being carried away by the chip.
No dislocations were observed to propagate into the work
material and the subsurface damage was observed to be
minimum with practically no visible disorder in the work
material near the finished surface. Generation of cross slip
was observed in the case of Ž001. w100x combination,
which was not observed for the similar combination with a
108 rake tool.
5.2.2. Nature of Õariation of the forces and energy
Table 6 summarizes the results Žmagnitudes of the
cutting and thrust forces, the resultant force, the force
ratio, and the specific energy. of the MD simulation of
nanometric cutting on aluminum single crystals for differ-
ent orientations and cutting directions with different tool
rake angles Ž08, 108, and 408.. The depth of cut was
maintained constant at 1.62 nm. The cutting speed used
was 500 mrs.
Fig. 18Ža. – Že. shows the variation of the cutting and the
thrust forces, force ratio, the resultant force, and the
specific energy for different rake angles, respectively. It
can be seen from Fig. 19Ža. – Žc. that the forces and the
force ratio tend to show very little variation with orienta-
tion and cutting direction when the rake angle is high
Ž; 408.. This is partly due to overall lower forces with a
408 rake compared to a 108 rake. However, as the rake
angle decreases, the anisotropy of forces and the force
ratio become significant. For example, Fig. 19Ža. shows
the variation in the cutting force with orientation indicating
higher values with a 08 and 108 rake tool compared to a
408 rake tool. This result is more significant with the thrust
force and the force ratio ŽFig. 19Žb. and Žc.. as rake angle
more or less controls the magnitude of the thrust force,
increasing more rapidly with decreasing rake angle. The
resultant force shows much larger variation with orienta-
tion for lower rake tools than for a 408 rake tool ŽFig.
19Žd... The specific energy follows the same trend as the
cutting force with least variation with orientation for the
408 rake tool ŽFig. 19Že... This may be one of the reasons
why some researchers could not find much variation in the
forces, shear angle, and DSS with variation in crystal
orientation and cutting direction at they used higher rake
angles.
5.3. Effect of width of the work material
In order to investigate the effect of the width of the
work material, simulations were conducted with increased
width of the work material Ž3.24 nm.. Based on these
simulations, it was observed that the shear angle as well as
the deformation ahead of the tool remained essentially
unchanged with increase in the width of the work material.
It was also observed that the orientation of the dislocations
with the cutting direction did not change with change in
the width of the work material. A decrease in the extent of
dislocations and subsurface damage was observed with
increasing work material width. This in part is due to
stacking up of more number of layers, which made it
difficult to observe the dislocation propagation. Also, an
increase in the number of atoms along the width direction
increases the force required for the dislocations to propa-

Table 6
Results of MD simulation study conducted on aluminum single crystals for different crystal orientations, different cutting directions, and different rake
angles at a depth of cut of 1.62 nm
Tool rake Crystal Cutting Cutting forcer Thrust forcer Thrust forcer Resultant forcer Specific energy,
angle, orientation direction unit width, unit width, Cutting force unit width, Nrmm2 = 10y5
degrees Nrmm= 10 2 Nrmm= 10 2 Nrmm= 10 2
08 111 y110 3.324 2.840 0.854 4.372 0.205
y211 4.110 2.490 0.606 4.805 0.254
110 y110 3.643 2.762 0.758 4.487 0.225
001 4.341 2.275 0.524 4.900 0.268
001 y110 4.237 3.863 0.912 5.734 0.262
100 3.440 2.175 0.632 4.070 0.212
108 111 y110 3.306 1.732 0.524 3.732 0.204
y211 4.010 1.289 0.321 4.212 0.248
110 y110 3.529 2.304 0.653 4.215 0.218
001 4.454 1.005 0.226 4.566 0.275
001 y110 4.228 3.110 0.736 5.249 0.261
100 3.437 1.708 0.497 3.838 0.2122
408 111 y110 2.548 1.197 0.470 2.815 0.157
y211 3.204 1.136 0.355 3.399 0.198
110 y110 2.879 1.207 0.419 3.122 0.178
001 3.106 1.083 0.349 3.289 0.192
001 y110 3.78 1.557 0.412 4.088 0.233
100 2.867 1.575 0.549 3.271 0.177
84 R. Komanduri et al.r Wear 242 (2000) 60–88

shear angle and dislocation generation and propagation,

remained unchanged. Also, many dislocations were formed
in plane than out of plane as observed from an examina-
tion of the atoms in each plane.
Table 7 summarizes the results of MD simulation,
namely the cutting force, specific energy, and the statisti-
cal error % for the two different width of cut simulations
Ž1.62 and 3.24 nm. for three different crystal setup, namely
Ž111. w110x, Ž111. w211x, and Ž001. w100x. It can be noted
that the variation in the forces and specific energy is
- 10%. It can also be noted that amongst the three crystal
setups: the cutting force is minimum with Ž111. w110x
combination, followed by Ž001. w100x combination and
Ž111. w211x combination. This trend is in agreement with
the trends observed when the width of the work material
was 1.62 nm. Consequently, based on the animations and
the forces, it appears that while the width of the work
material may have some effect on the magnitude of the
observed phenomenon and collected data, it does not seem
to affect the basic mechanics of the process significantly.

5.4. Modes of deformation in machining single crystals of

different orientations and cutting directions

Based on the detailed examination of the chip formation

process in MD simulation of nanometric cutting of single

Fig. 18. Ža. – Že. Variation of the cutting and thrust forces, the ratio of
thrust force to cutting force, the resultant force, and the specific energy,
respectively, for different crystal orientations, different cutting directions,
and different rake angles at a depth of cut of 1.62 nm.

gate into the work material due to increased number of

atomic bonds. Consequently, it can be said that while some Fig. 19. Ža. – Žc. Schematic showing three modes of plastic deformation in
differences were observed by increasing the width of the the shear zone in nanometric cutting of single crystals in different crystal
work material, the basic process phenomenon, such as the orientations and different cutting directions.
 R. Komanduri et al.r Wear 242 (2000) 60–88
Table 7
Estimation of the statistical error % with change in width of the work material
Variables Crystal set-up
Cutting forcerunit width, Nrmm= 10 2 Ž111.w110x
Ž111.w211x
Ž001.w100x
Specific energy, Nrmm2 = 10y5 Ž111.w110x
Ž111.w211x
Ž001.w100x
crystal aluminum, the nature of deformation is found to
vary significantly with the crystal orientation and cutting
direction. This is because in the case of single crystal
materials, slip occurs on a preferred plane for a given
orientation and direction of cutting.
Fig. 19Ža. – Žc. shows schematically three modes of
plastic deformation in the shear zone in nanometric cutting
based on the current investigation. Fig. 19Ža. shows the
case of chip formation process and the shear plane orienta-
tion similar to the one commonly experienced in con-
ventional machining of polycrystalline materials at conven-
tional depths of cut. In this investigation, the chip
formation process and the shear angle orientation, in the
case of Ž001. orientation and w100x direction of cutting was
found to be very similar to the conventional shear ahead of
the tool material as shown in Fig. 19Ža.. Thus, it is
recommended that this combination be used for simulating
machining if only one orientation has to be used. However,
in certain other combinations of crystal orientation and
cutting direction, the shear angles was found to be much
higher than 458. For example, in the case of Ž110. orienta-
tion and w001x direction, the dislocations are generated at
right angle to the direction of cutting, i.e., material is
deformed perpendicular to the cutting direction. Conse-
quently, the shear angle is much higher than 608. This
mode of dislocation generation and plastic deformation in
the shear zone, which is rather unique and not known in
the conventional machining with polycrystalline work ma-
terials, is shown schematically in Fig. 19Žb.. In contrast,
when machining in Ž001. orientation and w110x direction,
the dislocations are generated parallel to the cutting direc-
tion. Consequently, the material is deformed parallel to the
cutting direction and the shear angle is much lower than
458. This mode of dislocation generation and plastic defor-
mation in the shear zone is shown schematically in Fig.
19Žc..
Such variations in the mode of deformation were not
reported earlier as most of the machining tests were con-
ducted on polycrystalline aluminum. Even though some
researchers w10,14x reported shear angle ) 458 and as high
as 608, no explanation was offered for this unusual behav-
ior of single crystal materials. This is because it is not easy
to observe the cutting process continuously by other exper-
85
Width of cut Statistical error %
1.62 nm 3.24 nm
1.723 1.854 7.6
2.395 2.539 6.01
1.857 2.019 8.72
0.213 0.229 7.51
0.296 0.313 5.74
0.229 0.249 8.73
imental techniques while animation of the MD simulation
of nanometric cutting permits such unusual observations.
6. Conclusions
Molecular Dynamics ŽMD. simulation of nanometric
cutting on single crystal aluminum were conducted in
specific combination of crystal orientations, namely Ž111.,
Ž110., and Ž001.4 , and cutting directions, namely ²w110x,
w211x, and w100x: with cutting tools of different positive
rake angles Ž08, 108, and 408. and different depths of cut
Ž0.81–1.62 nm., at two different widths of cut Ž1. 62 and
3.24 nm., and at a cutting speed of 500 mrs to investigate
the degree of anisotropy of this material. Specific combina-
tion used are for Ž111. orientation, the cutting directions
are w110x and w211x; for Ž110. orientation, the cutting
directions are w110x and w001x; and for Ž001. orientation,
the cutting directions are w110x and w100x. Specific conclu-
sions that may be arrived based on this study are given in
the following.
Ž1. When the aluminum crystal was oriented in Ž111.
plane and cut in the w110x direction, the plastic deformation
ahead of the tool was found to be predominantly compres-
sion along with shear in the cutting direction. As cutting
progresses, not only is the material ahead of the tool in the
depth of cut region deformed but also several layers below
the depth of cut region ahead of the tool tip. As the tool
progresses, some of the dislocations causing subsurface
deformation underneath as well as ahead of the tool tip are
released, resulting in the subsurface deformation of about
half the depth of cut.
Ž2. When the work material was oriented in the Ž001.
plane and cut in w110x direction, the dislocations were
found to generate parallel to the cutting direction. In
contrast, when the crystal was oriented in Ž110. plane but
cut in w001x direction, the dislocations were generated
normal to the cutting direction. When the crystal is ori-
ented in Ž110. plane and cut in w110x direction, dislocations
were found to generate both along and normal to the
cutting direction. Although movement of dislocations to
the machined surface takes place due to elastic recovery,
latter orientation, namely Ž110. plane cut in w110x direction
seems to provide minimal subsurface deformation.
86 R. Komanduri et al.r Wear 242 (2000) 60–88
Ž3. In the case of Ž001. orientation and w100x cutting
direction, extensive dislocation motion at ; 458 to the
cutting direction was observed while in the case of Ž111.
orientation and w211x cutting direction, the dislocation mo-
tion at ; 608 to the cutting direction was observed.
Ž4. The cutting forces were found to vary cyclically
with the orientation of the crystal and the direction of
cutting. Minimum cutting forces were generated when
machining in w110x directions on Ž111. or Ž110. orienta-
tions. This is followed by cutting in Ž001. direction on
w100x orientation. The cutting force was maximum when
machining in w001x direction on Ž110. orientation.
Ž5. A systematic variation of the cutting forces and
specific energy with crystal orientation and direction of
cutting was observed. Variation in the magnitude of the
cutting force for a given depth of cut with different
orientations and directions of cutting was in the range of
25%, which is close to the anisotropy of this material in
the elastic range Ž21.9%.. Variation of specific energy was
found to range from 25.8% to 40%, which is higher than
the anisotropy in the elastic range. The lower degree of
anisotropy in the case of aluminum, an FCC material, may
be attributed to the high stacking fault energy Ž200 = 10y3
J my2 . and low equilibrium spacing Žtwo atomic layers.
enabling easy cross slip.
Ž6. Subsurface deformation was observed to vary with
different orientations of the crystal and direction of cutting.
It is seen to be minimum when the dislocation motion is
either parallel or perpendicular to the cutting direction. In
the former case, no dislocations were generated in the
subsurface while in the latter case, the dislocations gener-
ated into the work material are seen to move towards the
machined surface due to elastic recovery.
Ž7. A decrease in the cutting force with increase in the
rake angle was observed. The forces, force ratio, and the
specific energy showed least variation with orientation for
higher rake tools Ž408.. However, as the rake angle is
decreased Ži.e., 108 and 08., high anisotropy in the magni-
tude of the forces, force ratio, and the specific energy with
orientation is observed.
Ž8. When the dislocations move at an angle to the work
material, as in the case of Ž001. orientation and w100x
cutting direction or in the case of Ž111. orientation and
w211x cutting direction, they propagate into the work mate-
rial at depths several times the depth of cut. However, with
a rake tool of 408, the dislocation motion was limited to
only a few layers beneath the tool tip. This suggests that
tool geometry also plays an important role in addition to
the orientation and cutting direction effects. Hence, the
results observed for the same orientation and cutting direc-
tion can vary significantly, if not in the nature, in the
magnitude.
Ž9. Shear angles much higher than 458 were observed
when machining is specific planes and cutting directions in
the machining of single crystal aluminum. For example, in
Ž110. orientation and w001x direction, the dislocations are at
right angle to the direction of cutting. Material is deformed
perpendicular to the cutting direction. The shear angle is
) 608. Similarly, when machining in the Ž001. orientation
and w110x direction, the dislocations are generated parallel
to the cutting direction. This is because in the case of
single crystal materials, slip occurs on a specified plane for
a preferred orientation and direction of cutting. Such varia-
tions in the mode of deformation were not reported earlier
as most of the machining tests were conducted on poly-
crystalline aluminum. Even though some researchers re-
ported shear angle ) 458, no explanation was offered for
this unusual behavior of single crystal materials. This is
because it is not possible to observe in situ by other
experimental techniques, while animation of the MD simu-
lation of nanometric cutting permits observation of such
unusual phenomena.
Ž10. Based on the MD simulation of nanometric cutting
in different crystallographic planes and cutting directions,
three modes of deformation were observed in the shear
zone. In the first case, namely wŽ001. orientation and w100x
directionx, the chip formation process and the shear plane
orientation were similar to the one commonly experienced
in conventional machining of polycrystalline materials at
conventional depths of cut. In the second case, namely
wŽ110. orientation and w001x directionx, the dislocations are
generated at right angle to the direction of cutting, i.e.,
material is deformed perpendicular to the cutting direction.
Consequently, the shear angle is extremely high Ž- 608..
In the third case, namely wŽ001. orientation and w110x
directionx, the dislocations are generated parallel to the
cutting direction. Consequently, the material is deformed
parallel to the cutting direction and the shear angle is
) 458. Such variations in the mode of deformation were
not reported earlier as most of the machining tests were
conducted on polycrystalline aluminum. In addition, it is
somewhat difficult to observe the nanometric cutting pro-
cess continuously by other experimental techniques while
animation of the MD simulation of nanometric cutting
provides such an unique opportunity.
Acknowledgements
This project is sponsored by grants from the Manufac-
turing Processes and Machines Program ŽDMI-9523551.
of the Division of the Design, Manufacture, and Industrial
Innovation ŽDMII. and the Tribology and Surface Engi-
neering Program ŽCMS 9414610. of the Division of Civil
and Mechanical Structures ŽDCMS. of the National Sci-
ence Foundation. The authors thank Drs. K. Rajurkar,
Delcie Durham, L. Martin-Vega and B.M. Kramer of
DMII and Dr. J. Larsen Basse of the Tribology and
Surface Engineering Program for their interest in and
support of this work. One of the authors ŽR.K.. also thanks
the MOST Chair ŽMost Eminent Scholars Program. for
enabling the preparation of the manuscript. Special thanks
 R. Komanduri et al.r Wear 242 (2000) 60–88
are due to Mr. Robert Stewart, a graduate student at OSU
for the development of an animation program for the MD
simulation of namometric cutting, which was used in this
investigation.
References
w1x G.E. Dieter, Mechanical Metallurgy, 3rd edn., McGraw-Hill, New
York, NY, 1986.
w2x R.W. Hertzberg, Deformation and Fracture Mechanics of Engineer-
ing Materials, 4th edn., Wiley, New York, 1996.
w3x J.T. Black, On the fundamental mechanism of large strain plastic
deformation, Trans. ASME, J. Eng. Ind. 93 Ž1971. 507.
w4x S. Ramalingam, J. Hazra, Dynamic shear stress-analysis of single
crystal machining studies, Trans. ASME, J. Eng. Ind. 95B Ž1973.
939.
w5x B.T. Chao, K.J. Trigger, L.B. Zylstra, Thermophysical aspects of
metal cutting, Trans. ASME 74 Ž1952. 1039.
w6x B.T. Chao, K.J. Trigger, Controlled contact cutting tools, Trans.
ASME, J. Eng. Ind. 81 Ž1959. 139.
w7x S. Kobayashi, E.G. Thomson, Some observations of the shearing
process in metal cutting, Trans. ASME 81 Ž1959. 251.
w8x J.A. Williams, N. Gane, Some observations on the flow stress of
metals during metal cutting, Wear 42 Ž1977. 341.
w9x J.A. Williams, Small scale effects in metal cutting, Thin Films
Tribol. Ž1993. 289.
w10x K. Ueda, K. Iwata, Chip formation mechanism in single crystal
cutting of beta-brass, Ann. CIRP 41 Ž1. Ž1980. 65.
w11x W.B. Lee, Prediction of micromachining force variation in ultrapre-
cision machining, Precis. Eng. 12 Ž1. Ž1990. 25.
w12x W.B. Lee, M. Zhou, A theoretical analysis of the effect of crystallo-
graphic orientation on chip formation in micromachining, Int. J.
Mach. Tool Manuf. 33 Ž1993. 439.
w13x W.B. Konig, N. Senrath, The influence of the crystallographic
structure of the substrate material on surface quality and cutting
forces in micromachining, in: Progression Precision Engineering,
Springer-Verlag, Braunschweig, Germany, 1991, p. 141.
w14x T. Moriwaki, N. Sugimura, K. Manabe, K. Iwata, A study on
orthogonal micromachining of single crystal copper, Trans. NAMRIr
SME Ž1991. 177.
w15x T. Moriwaki, K. Okuda, J.G. Shen, Study of ultraprecision orthogo-
nal microdiamond cutting of single crystal copper, JSME Int. J., Ser.
C 36 Ž3. Ž1993. 400.
w16x B. Alder, T. Wainwright, Studies in molecular dynamics: I. General
method, J. Chem. Phys. 31 Ž2. Ž1959. 459.
w17x B. Alder, T. Wainwright, Studies in molecular dynamics: II. Behav-
ior of a small number of elastic spheres, J. Chem. Phys. 33 Ž5.
Ž1960. 1439.
w18x B.W. Dodson, Molecular dynamics modeling of vapor-phase and
very-low-energy ion-beam crystal growth processes, Solid State
Mater. Sci. 16 Ž2. Ž1990. 115.
w19x U. Landman, W. Luedtke, N. Burnham, R. Colton, Atomistic mech-
anisms and dynamics of adhesion, nano-indentation, and fracture,
Science 248 Ž17. Ž1990. 454.
w20x J. Peploski, D. Thompson, L.M. Raff, Molecular dynamics studies
of elementary surface reactions of C 2 H 2 and C 2 H in low-pressure
diamond film formation, J. Chem. Phys. 96 Ž1992. 8538.
w21x L.M. Raff, Effects of lattice morphology upon reaction dynamics in
matrix-isolated systems, J. Chem. Phys. 97 Ž1992. 7459.
w22x X. Chang, M. Perry, J. Peploski, D. Thompson, L. Raff, Theoretical
studies of hydrogen-abstraction reactions from diamond and dia-
mond-like surfaces, J. Chem. Phys. 99 Ž1993. 4748.
w23x X. Chang, D. Thompson, L.M. Raff, Minimum-energy reaction
paths for elementary reactions in low pressure diamond-film forma-
tion, J. Chem. Phys. 97 Ž1993. 10112.
87
w24x X. Chang, D. Thompson, L.M. Raff, Hydrogen-atom migration on a
diamond Ž111. surface, J. Chem. Phys. 100 Ž1994. 1765.
w25x M. Perry, L.M. Raff, Theoretical studies of elementary chemisorp-
tion reactions on an activated diamond ledge surface, J. Phys. Chem.
98 Ž1994. 4375.
w26x M. Perry, L.M. Raff, Theoretical studies of elementary chemisorp-
tion reactions on an activated diamondŽ111. terrace, J. Phys. Chem.
98 Ž1994. 8128.
w27x D.E. Kim, N.P. Suh, Molecular dynamics investigation of two
dimensional atomic scale friction, Trans. ASME, J. Tribol. 116
Ž1994. 225.
w28x W.G. Hoover, Molecular dynamics, in: Lect. Notes Phys. vol. 258
Springer-Verlag, Berlin, 1986, p. 13.
w29x W.G. Hoover, C.G. Hoover, I.F. Stowers, Interface tribology by
nonequilibrium molecular dynamics, Fabr. Technol., Mat. Res.
Symp. 140 Ž1989. 119.
w30x W.G. Hoover, A.J. De Groot, C.G. Hoover, I.F. Stowers, T. Kawai,
B.L. Holian, T. Boku, S. Ihara, J. Belak, Large scale elastic-plastic
indentation simulations via non-equilibrium molecular dynamics,
Phys. Rev. A 42 Ž10. Ž1990. 5844.
w31x J. Belak, I.F. Stowers, A molecular dynamics model of the orthogo-
nal cutting process, in: Proc. ASPE Annu. Conf.,1990, p. 76,
Rochester, NY.
w32x J. Belak, D.A. Lucca, R. Komanduri, R.L. Rhorer, T. Moriwaki, K.
Okuda, S. Ikawa, S. Shimada, H. Tanaka, T.A. Dow, J.D. Drescher,
I.F. Stowers, Molecular dynamics simulation of the chip forming
process in single crystal copper and comparison with experimental
data, Proc. ASPE Annu. Conf. Ž1991. 100.
w33x J. Belak, Nanotribology: modelling atoms when surfaces collide, in:
Energy & Technology Review, Lawrence Livermore Laboratory,
Livermore, CA, 1994, p. 13.
w34x J. Belak, I.F. Stowers, 1995, private communication.
w35x N. Ikawa, S. Shimada, H. Tanaka, G. Ohmori, An atomistic analysis
of nanometric chip removal as affected by tool–work interaction in
diamond turning, Ann. CIRP 40 Ž1. Ž1991. 551.
w36x S. Shimada, N. Ikawa, G. Ohmori, H. Tanaka, Molecular dynamics
analysis as compared with experimental results of micromachining,
Ann. CIRP 41 Ž1. Ž1992. 117.
w37x S. Shimada, N. Ikawa, H. Tanaka, G. Ohmori, J. Uchikoshi, H.
Yoshinaga, Feasibility study on ultimate accuracy in microcutting
using molecular dynamics simulation, Ann. CIRP 42 Ž1. Ž1993. 91.
w38x S. Shimada, N. Ikawa, H. Tanaka, J. Uchikoshi, Structure of micro-
machined surface simulated by molecular dynamics analysis, Ann.
CIRP 43 Ž1. Ž1994. 51.
w39x S. Shimada, Molecular dynamics analysis of nanometric cutting
process, Int. J. Jpn. Soc. Precis. Eng. 29 Ž4. Ž1995. 283.
w40x T. Inamura, H. Suzuki, N. Takezawa, Cutting experiments in a
computer using atomic models of copper crystal and a diamond tool,
Int. J. Jpn. Soc. Precis. Eng. 25 Ž4. Ž1991. 259.
w41x T. Inamura, N. Takezawa, N. Taniguchi, Atomic-scale cutting in a
computer using crystal models of copper and diamond, Ann. CIRP
41 Ž1. Ž1992. 121.
w42x T. Inamura, N. Takezawa, Y. Kumaki, Mechanics and energy
dissipation in nanoscale cutting, Ann. CIRP 42 Ž1. Ž1993. 79.
w43x T. Inamura, N. Takezawa, Y. Kumaki, T. Sata, On a possible
mechanism of shear deformation in nanoscale cutting, Ann. CIRP 43
Ž1. Ž1994. 47.
w44x N. Chandrasekaran, A. Noori-Khajavi, L.M. Raff, R. Komanduri, A
new method for molecular dynamics simulation of nanometric cut-
ting, Philos. Mag. B 77 Ž1. Ž1998. 7.
w45x R. Komanduri, N. Chandrasekaran, L.M. Raff, Some aspects of
machining with negative rake tools simulating grinding: an MD
simulation approach, Philos. Mag. B 79 Ž7. Ž1999. 955.
w46x R. Komanduri, N. Chandrasekaran, L.M. Raff, Effect of tool geome-
try in nanometric cutting: an MD simulation approach, Wear 219
Ž1998. 84.
w47x M. Sato, T. Yamazaki, Y. Shimizu, T. Nakagawa, T. Takabayashi,
88 R. Komanduri et al.r Wear 242 (2000) 60–88
A study on the microcutting of aluminum single crystal, JSME 34
ŽIII. Ž1991. 531.
w48x S. To, W.B. Lee, C.Y. Chan, Ultraprecision diamond turning of
aluminum single crystals, J. Mater. Process. Technol. 63 Ž1997. 157.
w49x M.E. Riley, M.E. Coltrin, D.J. Diestler, A velocity reset method of
simulating thermal motion and damping in gas–solid collisions, J.
Chem. Phys. 88 Ž1988. 5943.
w50x T. Shirakashi, M. Yoshino, H. Kurashima, Study on cutting mecha-
nism of single crystal based on simple shear plane model, Int. J. Jpn.
Soc. Precis. Eng. 25 Ž2. Ž1991. 96.
w51x L.M. Raff, D.L. Thompson, The classical trajectory approach to
reactive scattering, in: Theory of Chemical Reaction Dynamics Vol.
III CRC Press, Boca Raton, FL, 1985, Chapter I.
w52x L.M. Raff, Theoretical investigations of chemical and physical
processes under matrix isolation conditions, in: D.L. Thompson
ŽEd.., Modern Methods for Multidimensional Dynamics Computa-
tions in Chemistry, World Scientific Publishing, NJ, 1998, pp.
266–354.
w53x E.A. Wood, Crystl Orientation Manual, Columbia Univ. Press, New
York, NY, 1963.
w54x K. Nakayama, K. Tamura, Size effect in metal-cutting force, Trans.
ASME, J. Eng. Ind. 80 Ž1968. 119.
w55x R. Komanduri, Some aspects of machining with negative rake tools
simulating grinding, Int. J. Mach. Tool Des. 11 Ž1971. 223.
w56x Y. Furukawa, N. Moronuki, Effect of material properties on ultra
precise cutting processes, Ann. CIRP 37 Ž1. Ž1988. 113.
w57x T. Moriwaki, K. Okuda, Machinability of copper in ultraprecision
microdiamond cutting, Ann. CIRP 38 Ž1. Ž1989. 115.
w58x D.A. Lucca, R.L. Rhorer, R. Komanduri, Energy dissipation in
ultraprecision machining of copper, Ann. CIRP 40 Ž1. Ž1991. 83.