Elasticity, hardness, and thermal properties of ZrBn (n=1, 2, 12)

Elasticity, hardness, and thermal conductivity of ZrBn (n=1, 2, 12) were studied in this paper by using the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). Deep analysis of elasticity and anisotropy was carried out, indicating that ZrB and ZrB2 are soft (the most anisotropic) and superhard (the least anisotropic) respectively. The transverse wave speed (Vt), longitudinal wave speed (Vl) and the minimum thermal conductivity κmin (both Clark and Cahill model) were calculated. Our investigations show that ZrB is a good heat insulating material and a good lubricant, ZrB12 can be served as a good high-temperature-resistant material and superconducting material, and ZrB2 is a good wear-resistant material.