Examining the Mechanical Equilibrium of Microscopic Stresses in Molecular Simulations

The microscopic stress field provides a unique connection between atomistic simulations and mechanics at the nanoscale. However, its definition remains ambiguous. Rather than a mere theoretical preoccupation, we show that this fact acutely manifests itself in local stress calculations of defective g...

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Bibliographic Details
Published inPhysical review letters Vol. 114; no. 25; p. 258102
Main Authors Torres-Sánchez, Alejandro, Vanegas, Juan M, Arroyo, Marino
Format Journal Article
LanguageEnglish
Published United States 23.06.2015
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Summary:The microscopic stress field provides a unique connection between atomistic simulations and mechanics at the nanoscale. However, its definition remains ambiguous. Rather than a mere theoretical preoccupation, we show that this fact acutely manifests itself in local stress calculations of defective graphene, lipid bilayers, and fibrous proteins. We find that popular definitions of the microscopic stress violate the continuum statements of mechanical equilibrium, and we propose an unambiguous and physically sound definition.
ISSN:1079-7114
DOI:10.1103/physrevlett.114.258102