Computer Simulation of the Elastic and Fracture Behavior of Sodium Chloride Crystal (original) (raw)

Journal of the American Ceramic Society, 1993

Abstract

Molecular statics calculations of mechanical properties have been carried out for NaCI using the Born–Mayer–Huggins pair potential and periodic boundary conditions. Three truncation techniques are utilized. For each, calculations have been performed as a function of the truncation distance. The stress–strain curve, the fracture strength, and the fracture strain are found to be much more sensitive to the truncation technique and to variations in the truncation distance than other properties such as the elastic constants, the cohesive energy, or the lattice parameter.

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