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DU XIAOMING1,* , CHEN RUIQIANG1, LIU LINGLING2
- School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159, China
- Henan Mechnicial and Electrical Engineering College, Xinxiang 453003 , China
The structural, elastic and thermodynamic properties and phase stability of Mg2Sr Laves phase under high pressure have been investigated by means of first-principles method within the framework of density functional theory. The calculated equilibrium structural parameters in present work are in agreement with the available experimental and other theoretical data. The pressure dependence of the elastic constants, polycrystalline elastic moduli, Poisson’s ratio, elastic anisotropy, and Vickers hardness of Mg2Sr are investigated. It is found that the pressure has an important effect on the mechanical properties of Mg2Sr. Further, the dependences of the Debye temperature and melting temperature on pressure of Mg2Sr are predicted on the basis of the elastic properties. It is found that the Debye temperature and melting temperature increases with applied pressure. Finally, the density of state and charge density are investigated to understand the bonding characteristics of Mg2Sr. It is observed that the metallic bonding characteristics becomes stronger with applied pressure..
Mg2Sr, Laves phase, Electronic structure, Elastic property, High pressure.
Submitted at: Sept. 27, 2015
Accepted at: April 5, 2016
DU XIAOMING, CHEN RUIQIANG, LIU LINGLING, Theoretical predictions of the structural and elastic properties of Mg2Sr Laves phase under high pressure, Journal of Optoelectronics and Advanced Materials Vol. 18, Iss. 3-4, pp. 351-359 (2016)
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