Nanoindentation of ZrH2 by molecular dynamics simulation

Abstract

Classical molecular dynamics simulations of nanoindentation on the (100) and (110) planes using a spherical indenter are performed to investigate the deformation behavior of ẟ-ZrH2. The Charged Optimized Many Body (COMB) potential is used to describe the interatomic interactions. The effect of the indenter speed and the thickness of the active layer to the nanoindentation are evaluated. We find that the nucleation and movement of {100} <110> dislocations are the main mechanisms of the inelastic deformation during nanoindentation on both the (100) and (110) planes. In addition, the load-displacement curve, hardness and deformation processes extracted from δ-ZrH2 nanoindentation on the (100) and (110) planes are analyzed.