Reaction Pathway Analysis of Homogeneous Dislocation Nucleation in a Perfect Molybdenum Crystal

摘要

Reaction pathway analysis was carried out for homogeneous dislocation nucleation in perfect crystal Mo. The reaction sampling method employed was based on the Nudged Elastic Band algorithm and other extended schemes. Results obtained were compared with corresponding results for Cu and Si. The stress range for activation energies less than 5 eV is found to be considerably higher for Mo than those for Cu as well as Si. Stresses in excess of 12 GPa make homogeneous dislocation nucleation in Mo an unrealistic transition. The results also show the dislocation cores under this stress range to be diffused, with shear displacement of particles being considerably less than the Burgers vector. Depending on the applied stress, displacement of extra slip-plane atoms can be considerable in Mo. This is in contrast to Cu, in which dislocation nucleation is essentially a two-plane phenomenon.