Molecular dynamics simulation of the slip systems in VN

Abstract

We calculate the generalized stacking fault (GSF) energies along different slip directions in various slip planes of VN, aimed to probe the mechanical properties of different slip systems of VN. We find that the 〈110〉 directions on various slip planes exhibit the lowest maximum GSF energies among the possible slip directions, and the sequence of the maximum GSF energies along the 〈110〉 directions on the possible slip planes is W{110} < W{111} < W{001}, implying that the sequence of the slip planes in VN is {110}, {111} and {001}. We also find that on the {111} planes, the slip can form two Shockley partial dislocations oriented by 〈112〉, resulting in a perfect dislocation on the 〈110〉 directions. The predicted sequence of the slip planes during indentation agrees with that assessed by the maximum GSF energies.