Computer simulation of deformation and fracture of small crystals by molecular dynamics method

Abstract

Body-centred cubic iron whiskers having [100] and [110] axes were pulled in a molecular dynamics simulation using a supercomputer. The upper yield stress close to the theoretical strength was found. Above the upper yield stress, phase transformation was observed; at the same time the stress was greatly reduced. A new possible mechanism of twinning is proposed. The whiskers were pulled until they had broken into two pieces. Copper small crystals with and without a notch were sheared. It was observed that the edge dislocations were created at the surface and moved through and escaped from the crystals. Copper small single crystals with a notch were pulled. A half-dislocation was created near the tip of the notch. Sharp yield stress was observed. In medium deformation dislocations on different slip planes were created. Due to the cutting of dislocations the tensile stress increased.