Abstract:

Electronic structure was calculated by the first-principle plane-wave density functional theory pseudo potential method. Lattice constants were obtained by the relationship between energy and volume function of ZrC crystal. Through the quasi-harmonic Debye model, the thermodynamic properties of ZrC was obtained in the temperature range from 0 to 3500K and pressure range from 0 to 200GPa. The thermodynamic properties including the relative volumes, thermal expansion, heat capacities, entropy, Debye temperature and Gruneisen parameter changes with temperature and pressure.

Key words: density functional theory; zirconium carbide; electronic structure; thermodynamic properties