Anisotropic elastic and thermal properties and damage tolerance of CrH: A first-principles calculation

The elastic properties, thermal properties, and damage tolerance of one cubic (C-CrH) and two hexagonal (H1-CrH and H2-CrH) CrH hydrides were investigated using first-principles calculation based on density functional theory (DFT). The results showed that C-CrH is brittle, while H1-CrH and H2-CrH are ductile. Compared to the hexagonal CrH, C-CrH has the highest hardness, the largest damage tolerance, and the largest fracture toughness values. Three-dimensional (3D) surface configurations and two-dimensional (2D) planar projections were used to estimate the elastic anisotropy, and the elastic anisotropy is in the order of H2-CrH > C-CrH > H1-CrH. In addition, C-CrH has the highest minimum thermal conductivity among these CrH hydrides. CrH hydrides are anisotropic in minimum thermal conductivity with the order of H1-CrH > C-CrH > H2-CrH.