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Licensed Unlicensed Requires Authentication Published by De Gruyter December 12, 2015

Theoretical Investigations on the Elastic and Thermodynamic Properties of Rhenium Phosphide

  • Qun Wei EMAIL logo , Haiyan Yan , Xuanmin Zhu , Zhengzhe Lin and Ronghui Yao

Abstract

Structural, mechanical, and electronic properties of orthorhombic rhenium phosphide (Re2P) are systematically investigated by using first principles calculations. The elastic constants and anisotropy of elastic properties are obtained. The metallic character of Re2P is demonstrated by density of state calculations. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansion, heat capacities, and Grüneisen parameter on the temperature and pressure have been determined as a function of temperature and pressure in the pressure range from 0 to 100 GPa and the temperature range from 0 to 1600 K.


Corresponding author: Qun Wei, School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China, E-mail:

Acknowledgements

This work was supported by the Fundamental Research Funds for the Central Universities, and the National Natural Science Foundation of China (Grant No. 11204007).

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Received: 2014-11-3
Accepted: 2015-11-13
Published Online: 2015-12-12
Published in Print: 2016-1-1

©2016 by De Gruyter

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