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math-ph2013
On the Cauchy-Born Approximation at Finite Temperature
Jerry Z. Yang, Chao Mao, Xiantao Li +1
We address several issues regarding the derivation and implementation of the Cauchy-Born approximation of the stress at finite temperature. In particular, an asymptotic expansion i…
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…