An adaptive finite element approach to atomic-scale mechanics - the quasicontinuum method
An adaptive finite element approach to atomic-scale mechanics - the quasicontinuum method
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DOI：
10.1016/s0022-5096(98)00051-9
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发表时间：
1999-03-01
影响因子：
5.3
通讯作者：
Ortiz, M
中科院分区：
文献类型：
--
作者：
Shenoy, VB;Miller, R;Ortiz, M
混合原子和连续介质方法提供了在更大的长度尺度和更长的时间比直接原子计算进行模拟的材料性能的可能性。准连续体方法通过有限元方法的装置将原子模型和连续体模型联系起来，有限元方法允许减少原子模型的全部自由度。本文给出了一个完整的描述准连续体方法，特别是参考的方式，该方法可用于模拟晶体与一个以上的单一颗粒。通过对晶界结构和能量的一系列计算，验证了该公式的有效性。然后，该方法被示出在一个步骤的孪晶界的运动，其中的边界运动的临界应力被计算和纳米压痕到一个固体包含一个次表面的晶界，以研究位错与晶界的相互作用。(C)1999 Elsevier Science Ltd.保留所有权利。
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasicontinuum method links atomistic and continuum models through the device of the finite element method which permits a reduction of the full set of atomistic degrees of freedom. The present paper gives a full description of the quasicontinuum method, with special reference to the ways in which the method may be used to model crystals with more than a single grain. The formulation is validated in terms of a series of calculations on grain boundary structure and energetics. The method is then illustrated in terms of the motion of a stepped twin boundary where a critical stress for the boundary motion is calculated and nanoindentation into a solid containing a subsurface grain boundary to study the interaction of dislocations with grain boundaries. (C) 1999 Elsevier Science Ltd. All rights reserved.