COMPUTER-SIMULATION OF THE ELASTIC AND FRACTURE-BEHAVIOR OF SODIUM-CHLORIDE CRYSTAL

Molecular statics calculations of mechanical properties have been carr ied out for NaCl using the Born-Mayer-Huggins pair potential and perio dic boundary conditions. Three truncation techniques are utilized. For each, calculations have been performed as a function of the truncatio n distance. The stress-strain curve, the fracture strength, and the fr acture strain are found to be much more sensitive to the truncation te chnique and to variations in the truncation distance than other proper ties such as the elastic constants, the cohesive energy, or the lattic e parameter.