Continuum interpretation of virial stress in molecular simulations. (English) Zbl 1169.74328

Summary: 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).


74A25 Molecular, statistical, and kinetic theories in solid mechanics
74A10 Stress


Full Text: DOI


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