See discussions, stats, and author profiles for this publication at: https://www.researchgate.

net/publication/2327883

The Quantum Sutton-Chen Many-Body Potential for Properties of fcc Metals

Article · September 1998

Source: CiteSeer

CITATIONS READS
22 859

4 authors, including:

Yue Qi Tahir Cagin

Michigan State University Texas A&M University
146 PUBLICATIONS   4,194 CITATIONS    83 PUBLICATIONS   2,444 CITATIONS   

SEE PROFILE SEE PROFILE

William A. Goddard
California Institute of Technology
1,577 PUBLICATIONS   89,727 CITATIONS   

SEE PROFILE

Some of the authors of this publication are also working on these related projects:

Computational prediction of GPCR conformations and activation landscape View project

function analysis of mutant V2 receptors View project

All content following this page was uploaded by Yue Qi on 13 December 2012.

The user has requested enhancement of the downloaded file.

 CALTECH ASCI TECHNICAL REPORT 003
caltechASCI/2000.003

The Quantum Sutton-Chen Many-Body Potential for Properties of fcc Metals

Y. Kimura, Y. Qi, T. Cagin, , W. Goddard III
 The Quantum Sutton-Chen Many-Body Potential for Properties
of fcc Metals
Yoshitaka Kimura, Yue Qi, Tahir Cagn, and William A. Goddard IIIy
Materials and Process Simulation Center, Beckman Institute (139-74),
Division of Chemistry and Chemical Engineering,
California Institute of Technology, Pasadena, California 91125
(July 13, 1998)

Abstract
The simple Sutton-Chen [Philos. Mag. Lett. 61, 139 (1990)] (SC) type
many-body force eld leads to an accurate description of many proper-
ties of metals and their alloys. We have modied SC to include quantum
corrections (e.g., zero-point energy) in comparing properties to experi-
ment, leading to the quantum Sutton-Chen, or Q-SC force eld. We
have applied the Q-SC description to nine face-centered cubic (fcc) met-
als (Al, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au). The Q-SC parameters were
optimized to describe the lattice parameter, cohesive energy, bulk modu-
lus, elastic constants, phonon dispersion, vacancy formation energy, and
surface energy. These potentials were tested by calculating the equation
of state, thermal expansion, and specic heat. We nd generally good
agreement with all properties, indicating that this Q-SC type force eld
should be useful in molecular dynamics and Monte Carlo simulations
of metallic alloys. To illustrate the application of these parameters, we
show how they have been used for predicting the viscosity of liquid metal
alloys, and alloy melting and solidication (to form crystal or glass).

Typeset using REVTEX

 Permanent Address: Nippon Steel Corporation, 6-3, Otemachi 2-chome, Chiyoda-ku, Tokyo
100-71, Japan
y Author to whom correspondence should be addressed. #51
1
 I. INTRODUCTION

In recent years there has been a great deal of progress in developing accurate force elds
(FF) for describing the structures and properties of organic1 systems (including polymers,2
proteins,3{5 and DNA3{5) and of nonmetallic inorganic systems6 (including semiconductors
and ceramics7). Indeed there are new general procedures from obtaining the parameters
directly from quantum mechanical calculations.8 These FF have been used in molecular
dynamics (MD) and Monte Carlo (MC) computer simulations to predict structures and
properties.
However, for metallic systems the situation is less sanguine. Here the lack of well dened
covalent bonds requires a dierent paradigm to relate the energy to atomic spacings. It
is well known that a simple two body or pair potential is not adequate, since it leads to
the Cauchy equality (C12 = C44 elastic constants for cubic systems) and to poor values
of vacancy formation energies. Recent developments in formulating empirical many-body
potentials suitable for metallic systems include a local volume or density dependence to
describe metallic binding for example: the eective medium theory,9 the embedded atom
method,10;11;61 Finnis-Sinclair,13 Rosato-Guillope-Legrand,14 and Sutton-Chen15;16 type.
An alternative formulation, the interstitial electron model,17;18 includes pseudo-electrons di-
rectly in the FF calculations. All of these approaches allow a proper description of the C12
and C44 elastic constants. These empirical density-dependent or many-body interatomic po-
tentials have been used succesfully in many applications to transition metals and intermetal-
lic alloys such as describing point defects (vacancies), extended defects (grain boundaries,
dislocations), interfaces, surface properties, microclusters, and adatom diusion.19{36
In this paper we will focus on the Sutton-Chen (SC) FF, which has been used for MD
and MC simulations on metallic systems.27{36 With SC the total potential energy of the
metal is taken to have the form Eq. (1)
2 3
X X 4X 1 1=25
Utot = Ui = 
i i j 6=i2 V (rij ) ; ci (1)

2
Here V (rij ) is a pair potential dened by Eq. (2);
!n
V (rij ) = ra (2)
ij
accounting for the repulsion (Pauli orthogonality) between the i and j atomic cores and i
is a local density accounting for cohesion associated with atom i dened by Eq. (3);
X X a !m
i =  (rij ) = (3)
j 6=i j 6=i rij
In Eqs. (1)-(3), rij is the distance between atoms i and j , a is a length parameter scaling
all spacings (leading to dimensionless V and ), c is a dimensionless parameter scaling the
attractive terms,  sets the overall energy scale, and n, m are integer parameters such that
n > m. Given the exponents (n,m), c is determined by the equilibrium lattice parameter
and  is determined by the total cohesive energy (Ecoh ). Sutton and Chen restricted m to
be greater than 6 and used the integral power indices giving the closest agreement with the
bulk modulus (B ) rst and then elastic constants.
Relaxing the condition that n and m be integral, the B and the Cauchy discrepancy or
pressure (Pc = C12 ; C44) can be exactly t with the analytical solution Eqs. (4) and (5) ;
s   
n = 3 E
B 2BP + 1 (4)
coh c
v
u 
B 
u
m = 6ut  BE  coh
(5)
2P +
c
1
where
is the volume per atom.
We are interested in predicting properties involving defects, surfaces, and interfaces which
are not well described by the SC potential with the original parameterization (based only
on the experimental lattice parameter, cohesive energy, and bulk modulus).38 In addition,
the SC calculations did not include the quantum description of the phonons. We introduce
here quantum corrections to take into account zero-point energy (ZPE). This allows the
potential to be more useful in calculating the temperature dependence of properties. We use
this quantum Sutton-Chen (Q-SC) class of potentials and optimize parameters to take into
3
account additional experimental properties: phonon frequencies (at the X point), vacancy
formation energy, and surface energies. We nd that the new parameters describe defect
and surface properties while retaining a good accuracy for elastic properties.
We compare and contrast our results to the results obtained from the original parame-
terization and experiment for the fcc metals, Ni, Cu, Ag, Ir, Rh, Pd, Au, and Pt.
Understanding the kinetics and thermodynamics of supercooled bulk metallic glass form-
ing liquids is of critical importance in developing light weight high-performance amorphous
metallic glasses60 Especially, determination of viscosity as a function of temperature and con-
centration and microscopic level studies on the kinetics of crystallization and glass formation
are amenable through computer simulations. Here, we applied these new FF parameters in
MD simulation of metals and alloys to

1. determine the shear viscosity of Au:Cu binary alloys61 as a function of temperature

and concentration from nonequilibrium molecular dynamics (NEMD).62;63

2. study the role of atomic size in crystalization and glass formation processes in metallic
alloys64 from equilibrium molecular dynamics (EMD).

The method of calculation is explained in Section II. Section III details the new parameter
sets for all the metals and compares the predictions of properties with experiment. In Section
IV, we present MD applications using the new paramaters. First, we describe the calculation
of shear viscosity of Cu as a function of temperature using NEMD method.62;63 Then, we
brie y present a constant pressure constant temperature MD simulation investigating the
role of size mismatch in metallic glass formers60 using Ag:Cu and Ni:Cu as two cases.

II. THE CALCULATIONAL METHODS

Given a length parameter a, the optimum parameters c and  were determined by requir-
ing that the optimum lattice parameters match experiment with the experimental cohesive
energy. Given these optimum parameters, we calculated the elastic constants, the phonon
4
dispersion relations, vacancy energies, and surface energies. Such classical calculations omit
the quantum eects arising from zero point vibrations. The total ZPE of the system reduces
the cohesive energy and provides a pressure that increases the lattice parameters. Thus, to
compare with the experimental properties at T = 0K, we must include ZPE. In addition,
the temperature dependence of the phonon terms aects the higher temperature properties.
Section A considers the classical approach and Section B includes the quantum eects. Here-
after we follow Rai-Tabar and Sutton in restricting the lattice sums to jrij j  2a, where a
is the lattice parameter.

A. Classical Calculations

1. Optimization Procedure

We want the parameters to lead to a lattice parameter exactly matching experiment at

T = 0K. From Eq. (1) the virial is given by
2 3
 X 4X 0 c X 0 5

P = ;
6 i j6=i Vij ; 1i =2 j6=i ij (6)

where the primes dene the derivative operations:

f 0 = r @f
@r
f 00 = r2 @@rf2
2

Setting Eq. (6) to 0 leads to the zero pressure equilibrium condition

2 3
 X 4X 0 c X 0 5
P0 = ; 6
Vij ; 1=2 ij = 0 (7)
i j 6=i i j6=i
This leads directly to the lattice parameter a consistent with an external pressure P0 and
hence, the equation of state.
Our procedure for determining the parameters (, c, m, and n) of the potential is as
follows:

5
1. Set a to be the experimental lattice parameter at 0K (Sutton and Chen set a as the
lattice parameter at room temperature). The parameter c is determined by the zero
pressure equilibrium condition Eq. (7) and the parameter  is chosen to obtain;
Utot = ;Ecoh (8)

where Ecoh is the experimental cohesive energy at 0K.

2. Calculate the bulk modulus (B ) and the elastic constants (c11, c12, c44) at 0K using
Eqs. (9)-(12)
N <X
8
 X
B = 18
: (Vij00 ; Vij0 )
i j 6=i
2 0 1239>
=
c 6 X 1 @ X 0 A 7
; 1=2 4 (ij ; ij ) ; 2
00 0
ij 5>
;
(9)
i j6=i i j 6=i
8 4
 X N <X xij  00 0 
C11 = 2
: r4 Vij ; Vij
i j 6=i ij
2 0 2 1239 >
=
X   X
; 1c=2 64 xr4ij 00ij ; 0ij ; 21 @ xr2ij 0ij A 75>;
4
(10)
i j6=i ij i j 6=i ij
8
N <X x2 y 2 
 X 
C12 = 2
: r2ij rij2 Vij00 ; Vij0
i j 6=i ij ij
2 2 2 0 10 139
c X x y  00 0  1 X x2ij 0 X yij2 0 =
; 1=2 4 r2 r2 ij ; ij ; 2 @ r2 ij A @ r2 ij A5;
ij ij (11)
i j6=i ij ij i j 6=i ij j 6=i ij
8
N <X y 2 z 2 
 X 
C44 = 2
: rij2 rij2 Vij00 ; Vij0
i j 6=i ij ij
2 2 2 0 10 139
c X y z  00 0  1 X yij zij 0 X yij zij 0 =
; 1=2 4 r2 r2 ij ; ij ; 2 @ r2 ij A @ r2 ij A5; (12)
ij ij
i j6=i ij ij i j 6=i ij j 6=i ij

3. Calculate the phonon frequencies (!xT , !xL ) at the point X in the brillouin zone (BZ)
k-space using Eqs. (13)-(16). Usually experimental values are available only at room
temperature; hence, we use the experimental lattice spacing at room temperature to
calculate the phonons.
6
 4. Steps 1-3 were carried out for a wide-range of the exponents (n, m), and several
candidate sets were selected that lead to good agreement between calculation and
experiment for the quantities in steps 2 and 3.
5. For each candidate set (c, , n, m) from step 4, we evaluated the vacancy formation
energy [Eq. (17)], surface energy [Eq. (18)], and equation of state. We selected the
nal parameters to agree best with these properties.

2. Phonon Dispersion

To determine the phonons we write the dynamic matrix38 as

0 1
~ X 1 BB 0 l0 CC n ~ o
D(k) = pm pm  @ A exp ik
[~r(l0) ; ~r(0)] (13)
l p
0 q pq
where 0 and l0 are the lattice indices, p and q are particle indices,  and  are particle
components (x, y, or z),  = 3p +  and  = 3q +  , are particle-component composite
indices, mp is the mass of particle p, ~k is wave vector, and  is the force constant given
in Eq. (14) and obtained from the FF [Eq. (1)]:
" # 0 1
X
 (i; j ) = ;  (Vij00 ; Vij0 )
rij
rij + Vij0 r2 ; c3=2 @ 0ik
rikA 0ij
rij
ij 4i k6=i
" # 0 1
c  c X
+ 1=2 (00ij ; 0ij )
rij
rij + 0ij r2 + 3=2 0ij
rij @ 0jk
rjk A (14)
2i ij 4j
" # X "  k6=j #
c 
+ 1=2 (00ij ; 0ij )
rij
rij + 0ij r2 + 4 1 c
3=2 ik
rik jk
rjk
0 0
2i ij 
k6=i;j k
X
 (i; i) = ;  (i; j ) (15)
j 6=i
Here i is the index for the pth particle of the 0th lattice cell, (0, p), and j is the index for the
qth particle of l0th lattice cell, (l0; q).
rij is written as Eq. (16)

rij = ri r;2 rj (16)
ij
where ri is the  component of the position of particle i.
7
 3. Vacancy Formation Energy

The energy to create a vacancy at site k without allowing the atoms to relax around the
vacancy, is given by
0 1
X BB X 1 v
u X X1 sX CC
u
Vij ; cu
Evf =  B
k @ j 6=i 2 t j6=i ij ; j6=i 2 Vij + c j6=i ij CA (17)
j 6=k j 6=k

We denote this as the rigid vacancy formation energy. We calculated the relaxed vacancy
formation energy by the repetitive quench method (RQM) using our MD code. For RQM
we considered 8589 atoms within a sphere or radius 8a as the active particles. Of these we
considered the 1061 atoms within a sphere of radius 4a sphere as movable particles and the
3589 atoms within a sphere of radius 6a as density-changeable particles. This conguration
allows us to calculate an accurate relaxed vacancy energy without using periodic boundary
conditions.

4. The Surface Energy

The energy39 to create the (hkl) surface without allowing the surface atoms to relax, is
given by
0 1
X BB X 1 v
u X  ; X 1 V + c X  CC s
hkl = A @ Vij ; cu
t j6=i ij j6=i 2 ij ij A (18)
hkl m>0 j 6=i 2 j 6=i
V S>\m" V S>\m"
where Ahkl is area per atom on the (hkl) surface and V S > \m" denotes that the atom sites
whose index is larger than \m" are vacant. This is referred to as the rigid surface energy.
We calculated a relaxed surface energy using the RQM in conjunction with a MD code.
In this scheme we considered all atoms within a cylinder of radius 8a and of height 8a as
the basic particles. This is about 6500 atoms (depending slightly upon surface direction).
Of these we considered the movable particles to be those (840 atoms) within a cylinder of
radius 4a and of height 4a and the density-changeable particles as those within a cylinder of

8
radius 6a and height 6a (2800 atoms). RQM allowed us to calculate an accurate relaxed
surface energy without using periodic boundary conditions.

B. Quantum Corrections

In order to include quantum eects, we start with the Helmholtz free energy of the metal
2 3
X 4 h ! (~k )
F (T ) = Utot + Fvib(T ) = Utot + kB T ln 2 sinh 2kj T 5 (19)
~k;j B

At zero temperature,
X1 ~
F0K = Utot + Fvib(0K ) = Utot + h !j (k) (20)
~k;j 2

where kB is the Boltzmann constant, T is the temperature, h is Planck's constant, and !j (~k)
is the phonon (angular) frequency of mode j and wave vector ~k. Changing the distance
parameter a, changes the free energy explicitly by the change in Ui and implicitly by the
change in !j (~k). Thus, we determine the parameters c and  so that the free energy is
minimized and equal to ;Ecoh when the lattice parameter is equal to the experimental value
at 0K.
To determine the equilibrium lattice parameter we must add to Eq. (6) the eect of
the ZPE on the pressure (generally it increases the lattice parameter). To include ZPE
eects, we calculate the phonons40;41 and sum over the BZ. We also include the phonons in
calculating the termal expansion and thermodynamic properties with temperature.42{45

1. Procedure

To optimize the FF parameters, we start with the n and m optimized for the classical
approach in Section II.A. We then

6. Keep the parameter a as the experimental lattice parameter at 0K.

9
 7. Calculate the phonon modes at the lattice parameter for 0K and obtain the total ZPE
by summing over the BZ. We optimize the parameters c and  so that

F0K = ;Ecoh (21)

simultaneously with the quantum zero pressure equilibrium condition;

P0 + Pvib = 0 (22)

where
0 1
 X @X 0 1 X 0 A @Fvib
P0 + Pvib = ; 6
Vij ; c 1=2 ij ; @
(23)
i j 6=i i j6=i

8. Calculate the phonon dispersion curve using the room temperature lattice parameter
to compare with experiment as in step 3. The entropy, enthalpy, specic heat, and
free energy as a function of temperature are calculated using the equilibrium lattice
parameter at each temperature.

9. Calculate other physical properties (vacancy formation energy, surface energy, equation
of state, thermal expansion, and specic heat) as a function of temperature using the
phonon corrections from step 8.

10. Choose the best set of parameters for predicting the properties.

To calculate the specic heat we used the calculated phonon modes and assume that
each mode can be described as an independent harmonic oscillator (the quasi-harmonic
approximation40;41). This leads to
2 3 2 3 2F ! " @
! #2
X 4 h !j (~k) 52 2 4 h
 ! j (~k ) 5 @
Cp = kB 2k T cosech 2k T + T @
2 @T (24)
~k;j B B T P

Using the above formulae, we calculated the properties for each fcc metal element.

10
 III. CALCULATIONAL RESULTS

Table I presents the optimum new parameter sets for the quantum corrected SC results,
denoted (q-sc) and for the classical approach (without quantum corrections), denoted (c-sc),
original parameters from Sutton and Chen are denoted as (sc). In Tables II and III, various
physical properties from previous works are compared. We compared these results to the
following potentials: embedded atom method10;11 (denoted ea), RGL potential14 (denoted
rgl), improved RGL potential by Cleri and Rosato26 (denoted irgl), and modied embedded
atom method by Baskes61 (denoted mea). Table IV shows the fractional root mean square
errors (25) using these potentials.
2 N 3
calc ; P expt !2 2
1 X P
RMS = 4 N i
expt
i 5 (25)
i=1 P i

Here Picalc and Piexpt are calculated and experimental values, respectively.

A. Elastic Properties

The calculated and experimental B and elastic constants (Cij ) at 0K are presented in
Table II. The RMS deviation from experiment is presented in Table IV. The best potential
for elastic properties is irgl. The SC form leads to poorer accuracy for elastic constants, but
this level of accuracy is retained in c-sc and q-sc while tting other properties.

B. Phonon Dispersion

The calculated phonon dispersion curves for Ni, Cu, Pt and Au are presented in Figure
1. The experimental data are for room temperature, and hence we calculated the phonon
dispersions using the equilibrium lattice parameters at room temperature. The phonon
frequencies at the X- and L-points of the BZ are tabulated in Table II. The RMS deviations
from experiment are presented in Table IV. The c-sc and q-sc potentials lead to the best
descriptions of phonons, with a greatly increased accuracy over SC.
11
 C. Vacancy Formation Energy

The calculated vacancy formation energies at 0K (unrelaxed and relaxed) are compared
in Table III. The RMS deviations from experiment are presented in Table IV. The q-sc
potential leads to the best description of vacancy energies even though we did not explicitly
include this in the optimization (as did eam and rgl). This shows that the SC form of the
potential is suitable for describing vacancies in the fcc.

D. Surface Energy

The calculated surface energies at 0K are compared in Table III. The RMS deviations
from experiment are presented in Table IV. The q-sc potential leads to the best agreement
with experiment. In all cases the theory leads to 110 > 100 > 111. This is consistent with
simple ideas of bonding but the experimental data to test these trends is not available.

E. Phonon Density of States

The predicted phonon density of states for Cu from q-sc at room temperature is given
in Figure 2. This was constructed by choosing 106 random points over the BZ and using
a bin size of 0.01 THz. Similar results are obtained for all fcc systems. Using Figure 2 we
can calculate the free energy, entropy, specic heat, and other properties as a function of
temperature.

F. Equation of State

Using Eq. (22) we calculated the pressure as a function of lattice spacing, leading to
the equation of state (at room temperature). The results are presented in Table V for a
compression by V=V0 = 0:80. We also show the universal equation of state by Rose, et al,46
which accurately describes uniform scaling of the cell for all metals. The q-sc parameter set

12
generally lead to better agreement with experiment than SC (except Cu for which there is
equal accuracy).

G. Thermal Expansion

The thermal expansion was calculated using the phonons states as described in (Eq. 13)
(the quasi-harmonic approximation).47 At each temperature the optimum lattice spacing
was calculated by minimizing the Helmholtz free energy (Eq. 19) in terms of the lattice
spacing. The values at zero temperature and room temperature (300K) are presented in
Table II. Generally the predicted thermal expansion rate agrees with experiment for T <
50K but is too large for higher T . However, the maximum error at room temperature is
at most 0:22% (for Ag and Au). This excessive thermal expansion might be due to the
quasi-harmonic approximation. For every metal, the q-sc parameters give better agreement
with experiment than does SC.

H. Specic Heat

The specic heat was calculated using Eq. (24) at each temperature. Here the specic
heat at 100K for each metal is presented in Table VI. The reason why we select 100K is
that specic heat increases rapidly from zero becomes saturated to the same value around
room temperature. Thus, the best test point for FF in this properties is at 100K. The new
parameter set leads to better agreement with experiment than SC for every metal except
for Rh, Pd, and Ag, which lead to equal accuracy.

IV. MOLECULAR DYNAMICS RESULTS

In this section, we present an outline of applications of the new FF to various model

systems using EMD and NEMD methods. MD simulations were carried on model systems

13
with 500 to 1000 atoms per periodic cell. In the EMD simulations we used the Parinello-
Rahman-Nose-Hoover formalism.65 The interaction cut-o range is chosen to be the twice
of the lattice parameter. The integration time step is chosen as either 2 fs (for low tem-
peratures) or 1 fs for higher temperature simulations. In the NEMD simulations we used
the SLLOD algorithm with a gaussian isokinetic thermostat.62 These calculations used 500
atom model systems with a constant integration time step of 1 fs for all temperature and
shear rate ranges. We have used Lees-Edwards boundary condition.62 In both EMD and
NEMD simulations, we integrated the equations of motion using a 6-value Gear Predictor
Corrector algorithm.

A. Viscosity of Liquid Cu

The NEMD method facilitates a direct way to evaluate the shear viscosity of liquids. Our
objective is to investigate the applicability of the new FF in estimating transport properties
of liquid metals and alloys. Thus, we chose liquid Cu as a case study. The results of simu-
lations at various shear rates and temperatures are given in Figure 6. Extrapolating these
results to zero shear rate, we obtain 3:68, 2:82, and 2:23 mPa s as indicate the conversion
to cp theoretical values at 1500, 1750, and 2000 K, respectively. These values are in very
good agreement with the experimental values,66 3:68, 2:82 and 2:23 mPa.s. The application
is described in detail elsewhere where we study the viscosity of the binary alloy Au:Cu as a
function of concentration and temperature.

B. Phase Transformations in Ni:Cu and Ag:Cu

In this application the objective is to investigate the role of disparity in metallic radii (a
microscopic parameter) on glass formation in metallic alloys. Good metallic glass formers
generally involve constituents with disparate sizes. To test this we considered Ag:Cu and
Ni:Cu, and selected two benchmark systems:

14
 1. Ag:Cu which dier by 15% in atom radius size, and

2. Ni:Cu which dier by only 1% in atomic radius.

We expect Ni:Cu to have a small barrier to crystallization whereas Ag:Cu should form a
glass at high quenching rates.
Starting from well equilibrated liquids, we cooled at various rates ranging dT=dt =
2  1012K=s to 4  1014K=s. For Ag:Cu, each cooling rate led to a glass. To determine
the glass transition temperature, we used the Wendt-Abraham parameter which is the ratio
of the distances at which the rst minimum, rmin , and the rst maximum, rmax, of radial
distribution function occur, Figure 7. In contrast, for Ni:Cu and pure Cu, even the highest
quenching rates used resulted in crystallization.

V. SUMMARY

We developed a quantum extension of the Sutton-Chen type of many-body potential

suitable for investigating various of physical properties. We report parameters for nine fcc
metals. For all metals the Q-SC description leads to improved values for all properties except
elastic constants. Thus, at some slight cost in the accuracy in elastic properties, the Q-SC
potential is most suitable for investigating surface, interface, and defect properties.
The Q-SC potential provides an accurate physical description for various mechanical and
thermal properties. The SC parameters n and m remain in a narrow range, changing in a
somewhat regular way over the columns or rows of the periodic table. This allows us to
dene combination rules for treating alloys. This is essential since the experimental data is
insucient to determine independent parameters for alloys. We illustrate the use of these
new parameters for simulations of various alloys of these systems.

15
 ACKNOWLEDGMENTS

The research was funded by Nippon Steel Corporation and by NSF (CHE 95-22179
and ASC 92-17368). The facilities of the MSC are also supported by grants from DOE-
BCTR, Asahi Chemical, Chevron Petroleum Technology, Owens Corning, Saudi Aramco,
Beckman Institute, Exxon Corp., Chevron Chemical Co., Asahi Glass, Chevron Research
and Technology Co., Hercules, Avery Dennison, and BP Chemical.

16
 REFERENCES
1 (a)N. L. Allinger, Y. H. Yuh, and J-H Lii, J. Am. Chem. Soc. 111, 8551 (1989). (b) S.
L. Mayo, B. D. Olafson, and W. A. Goddard III, J. Phys. Chem. 92, 7488 (1990).
2 N. Karasawa, S. Dasgupta, and W. A. Goddard III, J. Phys. Chem. 95, 2260 (1991). S.
Dasgupta, W. B. Hammond, and W. A. Goddard III, J. Am. Chem. Soc. 118, 12291
(1996).
3 (a)1995 J. Comp. Chem. AMBER95. (b)S. J. Weiner, P. A. Kollman, D. A. Case, U.
Chandra Singh, C. Ghio, G. Alagona, S. Profeta Jr., and P. Weiner, J. Am. Chem. Soc.
106, 765 (1984).

4 (a) K. Brameld, S. Dasgupta,and W. A. Goddard III, J. Phys. Chem. B 101, 4851 (1997).
(b) B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M.
Karplus, J. Comp. Chem 4, 187 (1983).
5 K. Brameld, S. Dasgupta, and W. A. Goddard III, J. Am. Chem. Soc., in press.
6 A.K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. SKi, J. Am.
Chem. Soc. 114, 10024 (1992).
7 J. A. Wendel and W. A. Goddard III, J. Chem. Phys. 97, 5048 (1992).
8 S.Dasgupta and W. A. Goddard III, J. Chem. Phys. 90, 7207 (1989); S. Dasgupta, T.
Yamasaki, and W. A. Goddard III, J. Chem. Phys. 104, 2898 (1996).
9 J. K. Norskov, Phys. Rev. B 26, 2875 (1982).
10 M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984).
11 M. S. Daw, S. M. Foiles, and M. I. Baskes, Mater. Sci. Rep. 9, 251 (1993).
12 M. I. Baskes, Phys. Rev. B 46, 2727 (1992).
13 M. W. Finnis and J. F. Sinclair, Philos. Mag. A 50, 45 (1984).

17
14 V. Rosatto, M. Guillope, and B. Legrand, Philos. Mag. A 59, 321 (1989).
15 A. P. Sutton and J. Chen, Philos. Mag. Lett. 61, 139 (1990).
16 H. Rai-Tabar and A. P. Sutton, Philos. Mag. Lett. 63, 217 (1991).
17 M. McAdon and W. A. Goddard III, J. Phys. Chem. 91, 2607 (1987).
18 M. Li and W. A. Goddard III, Phys. Rev. B 40, 12155 (1989); M. Li and W. A. Goddard
III, J. Chem. Phys. 98, 7995 (1993).
19 S. M. Foiles, Phys. Rev. B 32, 3409 (1985).
20 S. M. Foiles, Phys. Rev. B 32, 7685 (1985).
21 M. S. Daw and S. M. Foiles, Phys. Rev. B 35, 2128 (1987).
22 G. J. Ackland and M. W. Finnis, Philos. Mag. A, 54, 301 (1986).
23 R. Rebonato and J. Q. Broughton, Philos. Mag. Lett. 55, 225 (1987).
24 G. J. Ackland, G. Tichy, V. Vitek, and M. W. Finnis, Philos. Mag. A 56, 735 (1987).
25 F. Willaime and C. Massobrio, Phys. Rev. B 43, 11653, (1991).
26 F. Cleri and V. Rosato, Phys. Rev. B 48, 22 (1993).
27 D. J. Wales and L. J. Munro, J. Phys. Chem. 100, 2053 (1996).
28 B. D. Todd and R. M. Lyndenbell, Surf. Sci. v328 (1-2): pp170-170 (1995).
29 K. D. Shiang, Phys. Rev. Lett. 180, 444 (1993).
30 B. D. Todd and R. M. Lyndenbell, Surf. Sci. 281, 191 (1993).
31 K. D. Hammonds and R. M. Lyndenbell, Surf. Sci. 278, 437 (1992).
32 J.
Uppenbrink, D. J. Wales, A. I. Kirkland, D. A. Jeerson, and J. Urban, Philos. Mag.
B 65, 1079 (1992).

18
33 R. M. Lyndenbell, Surf. Sci. 259, 129 (1991).
34 D. D. Koleske and S. J. Silbener, Surf. Sci. 290, ibid 298, 215 (1993).
35 G. Dereli, T. Cagn, M. Uludogan, M. Tomak, Philos. Mag. Lett. 75, 209 (1997).
36 T.Cagn, G. Dereli, M. Uludogan, M. Tomak, \Thermal and Mechanical Properties of
some FCC Transition Metals and Their Binary Alloys," submitted.
37 J. Uppenbrick, R. L. Johnston, and J. N. Murrell, Surf. Sci. 304, 223 (1994).
38 M. T. Dove, Introduction to Lattice Dynamics, (Cambridge, New York, 1993).
39 D. Wolf, Surf. Sci. 226, 389 (1990); Philos. Mag. A 63, 337 (1991).
40 M. Born and K. Huang, Dynamical Theory of Crystal Lattices, (Clarendon Press, Oxford,
1968).
41 A. A. Maradudin, E. M. Montroll, G. H. Weiss, and I. P. Ivatova, Theory of Lattice
Dynamics in the Harmonic Approximation, (Academic, New York, 1971), 2nd Ed. (Suppl.
3 in the Solid State Physics Series, edited by H. Ehrenreich, F. Seitz and D. Turnbull).
42 J. H. Harding, Phys. Rev. B 32, 6861 (1985).
43 A. P. Sutton, Philos. Mag. A 60, 147, (1988).
44 S. M. Foiles and J. B. Adams, Phys. Rev. B 40, 5909 (1989).
45 J. D. Altho, P. B. Allen, and R. M. Wentzcovitch, Phys. Rev. B 48, 13253 (1993).
46 J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, Phys. Rev. B 29, 2963 (1984).
47 S. M. Foiles and M. S. Daw, Phys. Rev. B 38, 12643 (1988).
48 C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
49 W. B. Pearson,Handbook of Lattice Spacings and Structure of Metals and Alloys (Perga-
mon, Oxford, 1967).

19
50 Landolt-Bornstein 6, Au ., Bd. II-1 (Springer-Verlag, Berlin, 1966).
51 R.O. Simmons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate
Properties: A Handbook (MIT Press, Cambridge, 1991).
52 Landolt-Bornstein, New Series, III-13a (Springer-Verlag, Berlin, 1981).
53 J. J. Wollenberger, Physical Metallurgy, edited by R. W. Cahn and P. Hansen (Amsterdam,

North-Holland, 1983), p. 1139.

54 W. R. Tyson and W. A. Miller, Surf. Sci. 62, 267 (1977).
55 U. Walzer, Phys. Status Solidi B, 140, 37 (1987).
56 H. K. Mao, P.M. Bell, J. W. Shaner, and D. J. Steinberg, J. Appl. Phys. 49, 3276 (1978).
57 J. A. Morgan, High. Temp. High Press. 6, 195 (1974).
58 R. G. McQueen and S. P. Marsh, J. Appl. Phys. 31, 1253 (1960).
59 R.Hultgren, Selected Values of Thermodynamic Properties of the Elements, (American
Society of Metals, Metal Park, Ohio, 1973).
60 (a)W. L. Johnson, Mod. Sci. 225, 35 (1996). (b) W. L. Johnson, Curr. Op. Sol. 1, 383
(1996).
61 Y. Qi, T. Cagin, and W. A. Goddard III, \Viscosities of Liquid Metal Alloys from Nonequi-

librium Molecular Dynamics," submitted.

62 D. J. Evans and G. P. Morriss, Statistical Mechanics of Nonequilibrium Liquids (Academic
Press, London, 1990).
63 P. M. Heyes, Comp. Phys. Reports 8, 71 (1988).
64 Y. Qi, T. Cagin, and W. A. Goddard III, \Case Studies on Glass Formation and Crystal-
lization of Binary Liquid Metals: Cu-Ag and Cu-Ni," submitted.

20
65 (a) M. Parrinello and A. Rahman, Phys. Rev. Lett. 95, 1196 (1980). (b) S. Nose, J. Chem.
Phys. 81, 511 (1984).
66 Handbookof physico-chemical properties at high temperatures. The 140th Committee of
Japan Society for Promotion of Science, ISIJ, Tokyo, Japan (1998).

21
 FIGURES
FIG. 1. Phonon dispersion curves for the Q-SC (a) Ni, (b) Cu, (c) Rh, (d) Pd, (e) Ag, (f) Ir,
(g) Pt, and (h) Au. The bold lines are the dispersion curves of Q-SC, the dotted lines are for the
original Sutton-Chen parameter set. The dots present the experimental data (Cu, Pd, Pt, and Au
from reference 51, Ag from reference 54, and Ir from reference 55). We found no experimental data
for Rh.

FIG. 2. Phonon density of states for Cu at room temperature (using Q-SC).

FIG. 3. Equation of state: (a) Ni, (b) Cu, (c), Rh, (d) Pd, (e) Ag, (f) Ir, (g) Pt, and (h) Au.
The bold lines are calcualted using Q-SC, the dashed-dotted lines using SC-new, and the dotted
lines using SC. The dashed line is the universal equation of state by Rose, et al.44 The dots present
experimental data (Ni, Cu, and Ag from reference 56, Pd from reference 57, Pt from reference 58,
and Au from reference 59). No experimental data is available for Rh and Ir.

FIG. 4. Thermal expansion for Q-SC: (a) Ni, (b) Cu, (c) Rh, (d) Pd, (e) Ag, (f) Ir, (g) Pt, and
(h) Au. The bold lines are calculated using Q-SC, the dashed-dotted lines use SC-new, and the
dotted lines use the original SC parameters. The dashed lines are from the experimental data,50
except for Ir where only a discrete set of points (black dots) were available.

FIG. 5. Specic heat for Q-SC: (a) Ni, (b) Cu, (c) Rh, (d) Pd, (e) Ag, (f) Ir, (g) Pt, and (h)
Au. The solid lines are calculated using Q-SC, and the dotted lines use the original SC. The dots
represent the experimental data.60

FIG. 6. The calculated shear viscosity of Copper at various temperatures and shear rates. Open
symbols represent the calculated values, lled symbols are the zero shear rate experimental values.

22
 FIG. 7. Glass transition temperature as a function of cooling rate for Ag6Cu4 . The cooling rates
are B = 4  1012K=s, C = 2  1012K=s, and D = 4  1014K=s. The variation of Wendt-Abraham
parameter, R = rmin =rmax, displays a discontinuity at T = Tg , is used to determine the Tg ,
TgD = 700K , TgB = 500K , and TgC = 450K .

23
 TABLES
TABLE I. Parameters sets for the Sutton-Chen many-body potential for fcc transition metals.
Here (q-sc) denotes QSC, the new parameters using quantum corrections; (c-sc) denotes SC-new,
new parameters developed using the classical approach; (sc) denotes the original parameters by
Sutton and Chen15 as revised by Rai-Tabar and Sutton.16
n m (eV) c a(A)
Ni (q-sc) 10 5 7.3767E-3 84.745 3.5157
(c-sc) 10 5 7.5144E-3 83.073 3.5157
(sc) 9 6 1.5714E-2 39.756 3.5200
Cu (q-sc) 10 5 5.7921E-3 84.843 3.6030
(c-sc) 10 5 5.9066E-3 83.073 3.6030
(sc) 9 6 1.2351E-2 39.756 3.6100
Rh (q-sc) 13 5 2.4612E-3 305.499 3.7984
(c-sc) 13 5 2.5027E-3 299.946 3.7984
(sc) 12 6 4.9371E-3 145.658 3.8000
Pd (q-sc) 12 6 3.2864E-3 148.205 3.8813
(c-sc) 12 6 3.3401E-3 145.658 3.8813
(sc) 12 7 4.1260E-3 108.526 3.8900
Ag (q-sc) 11 6 3.9450E-3 96.524 4.0691
(c-sc) 11 6 4.0072E-3 94.948 4.0691
(sc) 12 6 2.5330E-3 145.658 4.0900
Ir (q-sc) 13 6 3.7674E-3 224.815 3.8344
(c-sc) 13 6 3.8060E-3 222.348 3.8344
(sc) 14 6 2.4524E-3 337.831 3.8400
Pt (q-sc) 11 7 9.7894E-3 71.336 3.9163
(c-sc) 11 7 9.8721E-3 70.743 3.9163
(sc) 10 8 1.9768E-2 34.428 3.9200
Au (q-sc) 11 8 7.8052E-3 53.581 4.0651
(c-sc) 11 8 7.8863E-3 53.082 4.0651
(sc) 10 8 1.2896E-2 34.428 4.0800

24
 TABLE II. Comparison of calculated and experimental (exper) values for cohesive energy
(Ecoh ), lattice constant (a) , and elastic constants (Cij ), and phonon modes ( ). Same notation as
in Table I. The cohesive energy is for zero temperature, including vibrational energy (experimental
values are from reference 48). The experimental lattice parameters at room temperature are from
reference 49. The values at zero temperature were corrected by integrating the data for thermal
expansion.50 The bulk modulus (B ) and elastic constants are at zero temperature (experimental
data are from reference 51). Here Xi and Li are the phonon frequencies at the X-point and
L-point, respectively, at room temperature (experimental data are from reference 52). i = T and
L denote transverse and longitudinal polarization, respectively.
a0K a300K Ecoh B c11 c12 c44 XT XL LT LL
(
A) (
A) (eV) (GPa) (GPa) (GPa) (GPa) (THz) (THz) (THz) (THz)
Al (exper) 4.032 4.050 3.39 88.19 122.96 70.80 30.90 9.64 5.66 9.53 4.04
(q-sc) 4.032 4.054 3.39 81.52 100.15 72.20 40.98 8.67 5.77 8.70 3.71
(sc) 4.066 4.123 3.37 82.30 92.45 77.19 20.02 5.70 3.73 5.74 2.37
(irgl) 4.050 3.34 81.00 95.00 74.00 37.00
Ni (exper) 3.516 3.524 4.44 187.60 261.20 150.80 131.70 8.55 6.17 8.88 4.24
(q-sc) 3.516 3.529 4.44 179.74 225.37 156.92 97.30 8.47 5.67 8.48 3.68
(sc) 3.529 3.544 4.41 190.12 226.05 172.15 77.46 7.45 5.03 7.44 3.27
(ea) 3.520 4.45 180.33 233.00 154.00 128.00 9.90 6.78 9.77 4.52
(rgl) 3.520 4.44 195.67 257.00 165.00 93.00
(irgl) 3.523 4.44 189.00 257.00 155.00 136.00 9.88 6.78 9.80 4.49
Cu (exper) 3.603 3.615 3.49 142.03 176.20 124.94 81.77 7.19 5.08 7.40 3.37
(q-sc) 3.603 3.622 3.49 131.16 164.47 114.51 71.01 6.94 4.66 6.95 3.03
(sc) 3.620 3.641 3.46 138.34 164.51 125.26 56.39 6.07 4.11 6.06 2.68
(ea) 3.615 3.54 138.33 167.00 124.00 76.00 7.58 5.02 7.49 3.12
(rgl) 3.610 3.50 136.67 182.00 114.00 68.00
(irgl) 3.615 3.54 142.00 176.00 125.00 82.00 7.75 5.21 7.71 3.34
Rh (exper) 3.798 3.804 5.75 268.63 422.10 191.90 194.00 N/A N/A N/A N/A
(q-sc) 3.798 3.808 5.75 240.44 314.97 203.17 146.44 8.11 5.52 8.11 3.66
(sc) 3.806 3.816 5.72 263.22 334.56 227.55 140.34 7.91 5.42 7.89 3.60
(rgl) 3.800 5.75 274.67 384.00 220.00 165.00
(irgl) 3.803 5.75 288.67 392.00 237.00 199.00
Pd (exper) 3.881 3.891 3.89 195.47 234.12 176.14 71.17 6.70 4.56 6.86 3.21
(q-sc) 3.881 3.897 3.89 168.60 214.32 145.74 89.92 6.17 4.23 6.15 2.82
(sc) 3.897 3.913 3.86 192.61 239.89 168.97 90.20 6.10 4.23 6.06 2.84
(ea) 3.890 3.91 195.33 218.00 184.00 65.00 5.91 4.09 5.88 2.66
(rgl) 3.890 3.94 189.33 236.00 166.00 69.00
(irgl) 3.887 3.94 196.00 232.00 178.00 73.00 5.77 4.02 5.72 2.67
Ag (exper) 4.069 4.086 2.95 108.72 131.49 97.33 51.09 4.94 3.45 5.05 2.25
(q-sc) 4.069 4.095 2.95 101.69 126.98 89.05 51.13 4.64 3.18 4.62 2.10
(sc) 4.099 4.123 2.93 107.69 136.92 93.08 57.46 4.93 3.39 4.90 2.26
(ea) 4.090 2.85 103.67 129.00 91.00 57.00 5.22 3.59 5.06 2.29
(rgl) 4.090 2.96 105.33 132.00 92.00 40.00
(irgl) 4.085 2.96 108.67 132.00 97.00 51.00 4.80 3.31 4.75 2.17
Ir (exper) 3.834 3.839 6.94 370.37 599.47 255.82 268.82 N/A N/A N/A N/A

25
 (q-sc) 3.834 3.842 6.94 339.51 437.89 290.32 188.98 6.76 4.65 6.75 3.11
(sc) 3.844 3.852 6.91 361.06 471.69 305.75 207.92 7.08 4.88 7.06 3.28
(rgl) 3.840 6.93 367.00 505.00 298.00 207.00
(irgl) 3.839 6.93 414.67 554.00 345.00 261.00
Pt (exper) 3.916 3.924 5.84 288.40 358.00 253.60 77.40 5.80 3.84 5.85 2.90
(q-sc) 3.916 3.928 5.84 264.49 321.93 235.77 112.72 5.17 3.56 5.14 2.37
(sc) 3.925 3.941 5.82 271.03 308.10 252.50 72.41 3.96 2.76 3.93 1.85
(ea) 3.920 5.77 283.00 303.00 273.00 68.00
(rgl) 3.920 5.86 261.00 329.00 227.00 102.00
(irgl) 3.924 5.85 295.67 341.00 273.00 91.00 4.95 3.94 4.87 2.25
Au (exper) 4.065 4.079 3.81 180.32 201.63 169.67 45.44 4.61 2.75 4.70 1.86
(q-sc) 4.065 4.088 3.81 175.53 207.06 159.76 59.87 3.59 2.51 3.56 1.70
(sc) 4.086 4.117 3.80 156.24 177.63 145.54 41.78 2.87 2.01 2.83 1.36
(ea) 4.080 3.93 167.00 183.00 159.00 45.00
(rgl) 4.080 3.78 174.67 192.00 166.00 39.00
(irgl) 4.079 3.78 165.00 187.00 154.00 45.00 3.20 1.51 3.24 2.27

26
 TABLE III. Comparison of calculated and experimental values for vibrational frequencies,
vacancy energies, and surface energies. Same notation as in Table I. Evf is the vacancy formation
energy at zero temperature (experimental data are from reference 53). hkl is the surface energy
at zero temperature for the (hkl) plane. The experimental surface energies are averaged over all
surfaces (from reference 54). The calculated values for Evf and hkl are both with and without
relaxation.
Vacancy Energies (eV) Surface Energies (mJ=m2)
Unrelaxed Relaxed Unrelaxed Relaxed
100 110 111 100 110 111
Al (exper) 0.60-0.77 1140 1140 1140
(q-sc) 1.11 1.06 1181 1247 1125 1174 1235 1119
(sc) 0.43 0.38 577 630 521 543 560 497
(mea) 0.67 897 969 618
Ni (exper) 1.45-1.80 (2380) (2380) (2380)
(q-sc) 1.55 1.49 2105 2225 2003 2100 2213 1997
(sc) 1.19 1.14 1560 1677 1446 1533 1625 1425
(ea) 1.63 1580 1730 1450
(rgl) 1.46 1440 1530 1190
(mea) 1.46 2435 2384 2036
Cu (exper) 1.04-1.31 1790 1790 1790
(q-sc) 1.22 1.17 1577 1667 1500 1572 1657 1495
(sc) 0.93 0.89 1166 1254 1081 1145 1214 1065
(ea) 1.28 1280 1400 1170
(rgl) 1.20 1100 1200 940
(mea) 1.14 1651 1642 1409
Rh (exper) N/A 2659 2659 2659
(q-sc) 2.26 2.21 2478 2622 2344 2475 2615 2341
(sc) 1.99 1.95 2039 2187 1886 2027 2162 1877
(rgl) 2.49 1330 1410 1080
(mea) 2.70 2902 2921 2598
Pd (exper) N/A 2003 2003 2003
(q-sc) 1.36 1.33 1337 1434 1237 1328 1416 1229
(sc) 1.21 1.19 1129 1225 1017 1109 1190 1003
(ea) 1.44 1370 1490 1220
(rgl) 1.00 850 900 680
(mea) 1.40 1659 1670 1381
Ag (exper) 1.09-1.19 1246 1246 1246
(q-sc) 0.97 0.95 890 955 824 882 940 818
(sc) 1.03 0.99 903 969 836 897 957 830
(ea) 0.97 705 770 620
(rgl) 0.78 590 620 490
(mea) 1.02 1271 1222 1087
Ir (exper) N/A 3048 3048 3048
(q-sc) 2.52 2.48 2499 2680 2309 2490 2657 2300
(sc) 2.61 2.55 2530 2713 2334 2522 2693 2326

27
 (rgl) 2.70 1980 2130 1650
(mea) 3.50 2907 3058 2835
Pt (exper) 1.15-1.60 2489 2489 2489
(q-sc) 1.66 1.62 1580 1717 1423 1551 1660 1404
(sc) 1.09 1.02 1116 1236 961 1035 1093 913
(ea) 1.68 1650 1750 1440
(rgl) 1.28 1310 1400 1080
(mea) 1.30 2167 2131 1656
Au (exper) 0.89-1.00 1506 1506 1506
(q-sc) 0.89 0.87 793 872 691 757 808 670
(sc) 0.71 0.66 673 746 580 623 658 550
(ea) 1.03 918 980 790
(rgl) 0.60 525 550 525
(mea) 0.90 1084 1115 886

TABLE IV. Fractional root mean square (RMS) deviation from experimental values for various
potentials. The sampling number N indicates the available data points for each item.
Type Elastic Constants Phonon Frequencies EV F Surface Energies
N 9 4 5 6
(q-sc) 0.306 0.163 0.120 0.565
(sc) 0.279 0.277 0.253 0.792
(ea) 0.135 0.185 0.132 0.629
(rgl) 0.234 0.223 0.910
(irgl) 0.096 0.196 0.179

TABLE V. Pressure (GPa) in compression (V=Vo = 0:80) for fcc metals. The rst row (exper)
presents experimental data (Ni, Cu, Ag from referenced 55, Pd from reference 56, Pt from reference
57, Au from reference 58). No experimental data is available for Rh and Ir. The second row (u)
presents calculated value from the universal equation of state by Rose et al.46
Al Ni Cu Rh Pd Ag Ir Pt Au
(exper) 27.6 71.5 55.0 N/A 74.7 44.3 N/A 120.4 78.5
(u-eos) 33.1 71.5 54.5 110.6 83.2 44.4 186.6 123.4 78.9
(q-sc) 32.6 75.6 53.7 116.0 77.0 42.9 159.3 121.0 77.2
(sc) 22.9 77.5 54.7 124.2 89.4 47.4 168.3 118.0 63.5

28
 TABLE VI. Specic heat (in kB units) at 100K for fcc metals . The rst row (exper) presents
experimental data from reference 59. The second row (q-sc) is our work and the third row (sc) is
calculated by the Sutton-Chen original parameters.
Al Ni Cu Rh Pd Ag Ir Pt Au
(exper) 1.64 1.64 1.93 1.82 2.15 2.43 2.09 2.35 2.59
(q-sc) 1.65 1.70 2.00 1.76 2.15 2.48 2.03 2.36 2.68
(sc) 2.46 1.88 2.17 1.79 2.15 2.42 1.97 2.59 2.83

29
View publication stats