Add time:07/29/2019         Source:sciencedirect.com

Density functional theory combined with quasi-harmonic Debye model is applied to research structural, mechanical and thermodynamic properties of ZIRCONIUM BORIDE (cas 12045-64-6) (ZrB) with B1 structure. The structural properties of equilibrium are calculated and compared with other available experimental and theoretical data. The phonon dispersion curves and phonon density of states are calculated to prove the dynamical stability of the ZrB. The triaxial stress–strain relations of ZrB are obtained by increasing the strain of 0.01 each step until the structure collapses and the corresponding stress is treated as the ideal strength. According to the quasi-harmonic Debye model, the Debye temperature, heat capacity and thermal expansion coefficient under temperature of 0–1500 K and pressure of 0–30 GPa are deeply investigated. Particular attention is paid to discuss the rationality of ZrB used as the reinforcement for light metal matrix composites in this paper.

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