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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-

N

; 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

N

. 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:

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

N

, 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-

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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

N

atoms, the energy stored in the atomic bonds is denoted by

U

tot

ð

x

1

;

x

2

;

. . .

;

x

N

Þ

, where

x

i

is the position of atom

i

. An example of

U

tot

is

U

tot

¼

X

N i

<

j

U

ð

x

j

À

x

i

Þ ð

1

Þ

for atoms characterized by a pair interatomic potential

U

such as the Lennard-Jones potential. For a multi-body interatomic potential (e.g., [6,7]), the energy

U

in an atomic bond also depends on atoms outside thebond.The total energy is

E

tot

ð

x

Þ ¼

U

tot

ð

x

Þ À

X

N i

¼

1

F

i

Á

x

i

;

ð

2

Þ

where

x

¼ ð

x

1

;

x

2

;

. . .

;

x

N

Þ

T

, and

F

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

E

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 %

E

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

P

;

ð

5

Þ

where

K

¼

o

2

E

tot

o

x

o

x

x

¼

x

ð

0

Þ

¼

o

2

U

tot

o

x

o

x

x

¼

x

ð

0

Þ

is the stiﬀness matrix,

P

¼ À

o

E

tot

o

x

x

¼

x

ð

0

Þ

¼

F

À

o

U

tot

o

x

x

¼

x

ð

0

Þ

is the non-equilibrium force vector, and

F

¼ ð

F

1

;

F

2

;

. . .

;

F

N

Þ

T

. Except for a linear system, Eq. (5) is solvediteratively until

P

reaches zero,

P

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

K

and non-equilibrium force vector

P

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),

K

and

P

can be obtained straightforwardly via the continuum conventional FEM since the

B. Liu et al. / Comput. Methods Appl. Mech. Engrg. 193 (2004) 1849–1864

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