Examining the mechanical equilibrium of microscopic stresses in molecular simulations

Author (s): Torres-Sánchez, A.; Vanegas, J. M.; Arroyo, M.
Journal: Physical Review Letters
Volume: 114
Date: 2015

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 propose an unambiguous and physically sound definition.


  title = {Examining the Mechanical Equilibrium of Microscopic Stresses in Molecular Simulations},
  author = {Torres-S\'anchez, A., Vanegas, J. M. and Arroyo, M.},
  journal = {Phys. Rev. Lett.},
  volume = {114},
  issue = {25},
  pages = {258102},
  numpages = {5},
  year = {2015},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.114.258102},
  url = {http://link.aps.org/doi/10.1103/PhysRevLett.114.258102}