Calculation of stress in atomistic simulation

By J. Zimmerman, E B WebbIII, J J Hoyt, R. Jones, P. A. Klein, D. Bammann. 2004

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How researchers see this paper

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A Unified Interpretation of Stress in Molecular Systems (2010, background): “There are currently at least three definitions for the stress tensor which are commonly used in atomistic simulations: th e virial stress, the Tsai traction, and the Hardy stress [68].”
Continuum interpretation of virial stress in molecular simulations (2008, background): “A detailed discussion was given by Zimmerman et al. (2004).”
A surface Cauchy–Born model for nanoscale materials (2006, methodology): “Due to known issues with the virial stress at free surfaces [53], what is important to note here is that quadratic elements can capture high gradients, both in pressure and in energy, near atomistic free surfaces, leading to the improved results seen in this section.”
Theoretical and computational hierarchical nanomechanics of protein materials: Deformation and fracture (2008, methodology): “The virial stress tensor can be used to calculate the Cauchy stress tensor directly from atomistic data [79,80,93].”