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physics.comp-ph2014
Calculation of Cauchy stress tensor in molecular dynamics system with a generalized Irving-Kirkwood formulism
Jerry Zhijian Yang, Shukai Du
Irving and Kirkwood formulism (IK formulism) provides a way to compute continuum mechanics quantities at certain location in terms of molecular variables. To make the approach more…
physics.comp-ph2013
Accurate Evaluations of Strain and Stress in Atomistic Simulations of Crystalline Solids
Jerry Zhijian Yang, Xiaojie Wu, Xiantao Li
In this paper, we study the accuracy of Irving-Kirkwood type of formulas for the approximation of continuum quantities from atomistic simulations. Such formulas are derived by expr…