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The elastic and thermodynamic properties of ZrMo<sub>2</sub> from first principles calculations

Author:
Xian-Kun Liu  Wei Zhou  Zhou Zheng  Shu-Ming Peng  


Journal:
Journal of Alloys and Compounds


Issue Date:
2014


Abstract(summary):

Highlights • Elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are calculated by first principles. • Mechanical stability is testified from elastic constants at zero pressure. • Phonon scattering of ZrMo 2 under different temperature are obtained. Abstract The elastic and thermodynamic properties of ZrMo 2 under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic Debye model. The calculated lattice parameters are in good agreement with the available experimental data. The calculated elastic constants of ZrMo 2 increase monotonically with increasing pressure, and the relationship between the elastic constants and pressure show that ZrMo 2 satisfies the mechanical stability criteria under applied pressure (0–65 GPa). The related mechanical properties such as bulk modulus ( B ), shear modulus ( G ), Young’s modulus ( E ), and Poisson’s ratio ( v ) are also studied for polycrystalline of ZrMo 2 . The calculated B / G value shows that ZrMo 2 behaves in a ductile manner, and higher pressure can significantly improve the ductility of ZrMo 2 . The pressure and temperature dependencies of the relative volume, the bulk modulus, the elastic constants, the heat capacity and the thermal expansion coefficient, as well as the Grüneisen parameters are obtained and discussed by the quasi-harmonic Debye model in the ranges of 0–1800 K and 0–65 GPa.


Page:
975-975


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