Continuum interpretation of virial stress in molecular simulations
Continuum interpretation of virial stress in molecular simulations
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DOI：
10.1016/j.ijsolstr.2008.03.016
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发表时间：
2008-07-01
影响因子：
3.6
通讯作者：
Sun, C. T.
中科院分区：
文献类型：
--
作者：
Subramaniyan, Arun K.;Sun, C. T.
维里应力和柯西应力的等效性进行了审查，使用理论论证和数值模拟。以热弹性力学问题为例，数值证明了维里应力与连续柯西应力的等价性。许多作者最近提出，在维里应力的定义中忽略速度项，可能会导致在高温（T > 0 K）下解释MD模拟结果的重大错误。(C)2008爱思唯尔有限公司保留所有权利。
The equivalence of the virial stress and Cauchy stress is reviewed using both theoretical arguments and numerical simulations. Using thermoelasticity problems as examples, we numerically demonstrate that virial stress is equivalent to the continuum Cauchy stress. Neglecting the velocity terms in the definition of virial stress as many authors have recently suggested, can cause significant errors in interpreting MD simulation results at elevated temperatures (T > 0 K). (C) 2008 Elsevier Ltd. All rights reserved.