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Computer Simulation of the Elastic and Fracture Behavior of Sodium Chloride Crystal
Author(s) -
Iwagoshi Thawi,
Gupta Prabhat K.,
Dregia Suliman A.
Publication year - 1993
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1993.tb03808.x
Subject(s) - truncation (statistics) , statics , potential energy , materials science , periodic boundary conditions , elastic energy , boundary value problem , fracture (geology) , thermodynamics , mathematical analysis , composite material , physics , mathematics , classical mechanics , statistics
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.