Welcome to Scribd, the world's digital library. Read, publish, and share books and documents. See more
Download
Standard view
Full view
of .
Save to My Library
Look up keyword
Like this
0Activity
0 of .
Results for:
No results containing your search query
P. 1
Atomic Scale Fem

Atomic Scale Fem

Ratings: (0)|Views: 2 |Likes:
Published by Agnitra Ghosh

More info:

Categories:Types, Research, Science
Published by: Agnitra Ghosh on Jun 27, 2012
Copyright:Attribution Non-commercial

Availability:

Read on Scribd mobile: iPhone, iPad and Android.
download as PDF, TXT or read online from Scribd
See more
See less

06/27/2012

pdf

text

original

 
The atomic-scale finite element method
B. Liu, Y. Huang
a,*
, H. Jiang
a
, S. Qu
a
, K.C. Hwang
b
a
Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign, 1206 West Green Street,Urbana, IL 61801, USA
b
Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China
Received 2 June 2003; received in revised form 13 October 2003; accepted 2 December 2003
Abstract
The multiscale simulation is important to the development of nanotechnology and to the study of materials andsystems across multiple length scales. In order to develop an efficient and accurate multiscale computation methodwithin a unified theoretical framework, we propose an order-
 N 
atomic-scale finite element method (AFEM). It is asaccurate as molecular mechanics simulations, but is much faster than the widely used order-
 N 
2
conjugate gradientmethod. The combination of AFEM and continuum finite element method provides a seamless multiscale computationmethod suitable for large scale static problems.
Ó
2004 Elsevier B.V. All rights reserved.
Keywords:
Atomic scale; Finite element method; Order-
; Multiscale computation
1. Introduction
The fastest supercomputer in the world can handle up to a billion atoms today in molecular dynamicssimulations [3,4], which correspond only to a small cube of 1
l
m in size. Even with the rapid advance incomputer power, this size may increase to only 10
l
m in 15 years since the computer power doubles every18 months (Moore
Õ
s law [18]). This size limit of computation is far short to reach the macroscale such thatmolecular dynamics alone cannot predict the properties and response of macroscopic materials directlyfrom their nano- and micro-structures. Other atomistic methods also have difficulties for large systems. Forexample, the widely used conjugate gradient method in molecular mechanics is an order-
 N 
2
method whosecomputational effort increases with the square of system size
. It is therefore not suitable for large systems,nor for the rapid simulation of nanoscale components that are up to a few hundred nanometers in size.On the other hand, the conventional continuum methods such as the finite element method (FEM) arenot applicable to nanoscale components because they are developed for macroscale problems. The mac-roscale material behaviors are incorporated in the conventional continuum FEM via the constitutive
*
Corresponding author. Tel.: +1-217-2655072; fax: +1-217-2446534.
E-mail address:
huang9@uiuc.edu(Y. Huang).0045-7825/$ - see front matter
Ó
2004 Elsevier B.V. All rights reserved.doi:10.1016/j.cma.2003.12.037Comput. Methods Appl. Mech. Engrg. 193 (2004) 1849–1864www.elsevier.com/locate/cma
 
models of solids, which are usually empirical and are determined from macroscale experiments such assimple tension tests. These constitutive models represent the collective behavior of many atoms, and cannotaccurately predict the response of discrete atoms. For example, for a uniform deformation on the macro-scale (as in a simple tension test), the atomic motion may not be uniform at the atomic scale even for aperfect atomic structure without defects [30,31]. Furthermore, most atomistic interactions are multi-body innature, i.e., the energy in an atomic bond between a pair of atoms depends on the positions of atoms bothin and outside the pair (e.g., [6,7]). This ‘‘non-local’’ dependence of energy is inconsistent with the macro-scopic, local constitutive model in the conventional FEM.Since the atomistic simulations and continuum FEM have difficulties to ‘‘scale up’’ and ‘‘scale down’’,respectively, multiscale computation methods have emerged as a viable means to study materials andsystems across different length scales (e.g., [2,8–10,16,20,21,26,28]). The basic idea is to combine theatomistic simulation methods which capture the nanoscale physics laws with the continuum FEM whichrepresents the collective behavior of atoms but significantly reduces the degrees of freedom. One approachis to use the atomistic simulation methods for domains in which the discrete motion of atoms is importantand must be accounted for, and use the continuum FEM for the rest where the response of materials andsystems can be represented by the continuum models [9,10,16,20,21,28]. Such an approach involves arti-ficially introduced interfaces between domains of atomistic and continuum simulation methods. It requiresthe interface conditions, which add significant computational efforts, and may lead to computation errors.Another approach in the atomistic–continuum linkage is quasicontinuum method [22–24]. The interatomicpotential is directly incorporated into the continuum FEM method via the Cauchy–Born rule (e.g., [5]) toobtain the continuum strain energy density from the energy stored in atomic bonds. The quasicontinuummethod involves both discrete atoms and continuum solids, and the method can also account for the non-local effect [22,24], i.e., the multi-body atomistic interactions. However, the spurious or ‘‘ghost’’ forceappears at the interface between the domains of (local) continuum and (non-local) atomistic simulations inthe quasicontinuum method [22]. The quasicontinuum analysis uses the conjugate gradient method [23],which is an order-
 N 
2
method and is not suitable for large problems. Recently, Wagner and Liu [26] coupledthe atomistic and continuum simulations using a bridging scale decomposition.In this paper we develop an order
, atomic-scale finite element method (AFEM) that is as accurate asmolecular mechanics simulations. It can be linked seamlessly with the continuum FEM since they arewithin the same theoretical framework (of FEM). The AFEM can handle discrete atoms and account forthe multi-body interactions among atoms. It is an order-
 N 
method (i.e., the computation scales linearlywith the system size), and is therefore much faster than the (order-
 N 
2
) conjugate gradient method widelyused in atomistic studies. The vast increase in speed of AFEM makes it possible to study large scaleproblems that would take unbearable amount of time with the existing methods. Furthermore, the seamlesslinkage between AFEM and FEM provides a powerful multiscale computation method that significantlyreduces the degree of freedom and enables the computation for a much larger scale (possibly macroscale)static systems.The paper is structured in the following way. We present the AFEM elements for a one-dimensionalatomic chain and for carbon nanotubes in Section 2. The order-
 N 
nature and the stability of AFEM arediscussed in Sections 3 and 4, respectively. Section 5 presents the AFEM/FEM multiscale computationmethod. A transitional element between AFEM and continuum FEM elements is also developed. TheAFEM is used to study a carbon nanotube knot, and the vibration of a carbon nanotube in Section 7.
2. Atomic-scale finite elements
The equilibrium configuration of solids corresponds to a state of minimal energy. The basic idea of conventional continuum finite element method is to divide a continuum solid into finite number of ele-
1850
B. Liu et al. / Comput. Methods Appl. Mech. Engrg. 193 (2004) 1849–1864
 
ments, and each element is characterized by a finite set of discrete nodes. The positions of all nodes aredetermined by minimizing the energy in the solid. This is similar to the molecular mechanics calculations of atom positions, which is based on the energy minimization with respect to discrete atoms. Therefore, thecontinuum FEM and molecular mechanics share a common ground of energy minimization, with respect tothe nodes and to the discrete atoms, respectively.For a system of 
atoms, the energy stored in the atomic bonds is denoted by
tot
ð
x
1
;
x
2
;
. . .
;
x
 N 
Þ
, where
x
i
is the position of atom
i
. An example of 
tot
is
tot
¼
X
 N i
<
 j
ð
x
 j
À
x
i
Þ ð
1
Þ
for atoms characterized by a pair interatomic potential
such as the Lennard-Jones potential. For a multi-body interatomic potential (e.g., [6,7]), the energy
in an atomic bond also depends on atoms outside thebond.The total energy is
 E 
tot
ð
x
Þ ¼
tot
ð
x
Þ À
X
 N i
¼
1
i
Á
x
i
;
ð
2
Þ
where
x
¼ ð
x
1
;
x
2
;
. . .
;
x
 N 
Þ
T
, and
i
is the external force (if there is any) exerted on atom
i
. The state of minimal energy corresponds to
o
 E 
tot
o
x
¼
0
:
ð
3
Þ
The Taylor expansion of 
tot
around an initial guess
x
ð
0
Þ
¼ ð
x
ð
0
Þ
1
;
x
ð
0
Þ
2
;
. . .
;
x
ð
0
Þ
 N 
Þ
T
of the equilibrium state gives
 E 
tot
ð
x
Þ %
tot
ð
x
ð
0
Þ
Þ þ
o
 E 
tot
o
x
x
¼
x
ð
0
Þ
Á ð
x
À
x
ð
0
Þ
Þ þ
12
ð
x
À
x
ð
0
Þ
Þ
T
Á
o
2
 E 
tot
o
x
o
x
x
¼
x
ð
0
Þ
Á ð
x
À
x
ð
0
Þ
Þ
:
ð
4
Þ
Its substitution into Eq. (3) yields the following governing equation for the displacement
u
¼
x
À
x
ð
0
Þ
,
Ku
¼
;
ð
5
Þ
where
¼
o
2
 E 
tot
o
x
o
x
x
¼
x
ð
0
Þ
¼
o
2
tot
o
x
o
x
x
¼
x
ð
0
Þ
is the stiffness matrix,
¼ À
o
 E 
tot
o
x
x
¼
x
ð
0
Þ
¼
À
o
tot
o
x
x
¼
x
ð
0
Þ
is the non-equilibrium force vector, and
¼ ð
1
;
2
;
. . .
;
 N 
Þ
T
. Except for a linear system, Eq. (5) is solvediteratively until
reaches zero,
¼
0. It is observed that the governing equation in FEM is identical to Eq.(5) if the FEM nodes are taken as atoms.The stiffness matrix
and non-equilibrium force vector
are evaluated in each iteration step. Inconventional continuum FEM, the total energy is partitioned into elements. The energy in each element isobtained in terms of only the nodes in the element. For atomistic interactions characterized by a pairpotential (1),
and
can be obtained straightforwardly via the continuum conventional FEM since the
B. Liu et al. / Comput. Methods Appl. Mech. Engrg. 193 (2004) 1849–1864
1851

You're Reading a Free Preview

Download
/*********** DO NOT ALTER ANYTHING BELOW THIS LINE ! ************/ var s_code=s.t();if(s_code)document.write(s_code)//-->