Continuum interpretation of virial stress in molecular simulations
Subramaniyan, AK (Subramaniyan, Arun K.); Sun, CT (Sun, C. T.)
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 45 (14-15): 4340-4346 JUL 2008
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.
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