Abstract
Alkali halide crystals having the NaCl-type structure are generally brittle at low temperatures, but AgCl with the same structure is much more ductile than the other alkali halide crystals. In order to address this issue, first-principles calculations were performed to analyze energetics of slip deformation in NaCl and AgCl. We evaluated slip deformation resistance by using GSF energy and surface energy. In NaCl, only the GSF energy of the {100}<011> slip system was lower than twice the surface energy of {100}, which indicates that the slip system can be activated in NaCl. In case of AgCl, on the other hand, the GSF energies along several slip planes including {100} are lower than twice the surface energy of {100} and {110}. It can be said, therefore, that the several slip systems can be activated in AgCl, which may bring about the specific ductility of AgCl.
