关键词: ZrV₂, 弹性, 热力学性质, 第一性原理

Abstract: Structure and elastic property of ZrV₂ under high pressure are investigated with first-principles calculations based on plane-wave pseudo-potetial in the framework of density functional theory within generalized gradient approximation (GGA). With a quasi-harmonic Debye model, in which phonon effects are considered, we calculated thermodynamic properties of ZrV₂ in a pressure range from 0 to 20 GPa and temperature range from 0 to 1200 K. Pressure dependence of elastic constants, bulk modulus and heat capacity, and thermal expansion with pressure and temperature are presented. It shows that calculated lattice parameters of ZrV₂ are in good agreement with existing experimental data and other theoretical results. Elastic constants, Debye temperature and bulk modulus increases with increasing pressure. Relative volume, heat capacity decreases with increasing pressure. Temperature effect is weaker than pressure effect in thermal expansion of ZrV₂ under high pressures.

Key words: ZrV₂, elastic properties, thermodynamic properties, first-principles