High-pressure dynamic, thermodynamic properties, and hardness of CdP2

doi:10.1088/1674-1056/26/4/046301

Abstract

Using a pseudopotential plane-waves method, we calculate the phonon dispersion curves, thermodynamic properties, and hardness values of α-CdP₂ and β-CdP₂ under high pressure. From the studies of the phonon property and enthalpy difference curves, we discuss a phase transform from β-CdP₂ to α-CdP₂ in a pressure range between 20 GPa and 25 GPa. Then, the thermodynamic properties, Debye temperatures, and heat capacities are investigated at high pressures. What is more, we employ a semiempirical method to evaluate the pressure effects on the hardness for these two crystals. The results show that the hardness values of both α-CdP₂ and β-CdP₂ increase as pressure is increased. The influence mechanism of the pressure effect on the hardness of CdP₂ is also briefly discussed.

Keywords: high pressure phase transition thermodynamic properties hardness

Received: 25 October 2016
Revised: 28 December 2016
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	05.70.Fh	(Phase transitions: general studies)
	67.25.bd	(Thermodynamic properties)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11547158) and the Doctoral Fund of Zhengzhou University of Light Industry, China (Grant Nos. 2014BSJJ088 and 2015XJJZ022).

Corresponding Authors: Shi-Quan Feng, Lei Su
E-mail: fengsq2013@126.com;2014079@zzuli.edu.cn

Cite this article:

Shi-Quan Feng(冯世全), Ling-Li Wang(王伶俐), Xiao-Xu Jiang(姜晓旭), Hai-Nin Li(李海宁), Xin-Lu Cheng(程新路), Lei Su(苏磊) High-pressure dynamic, thermodynamic properties, and hardness of CdP₂ 2017 Chin. Phys. B 26 046301

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High-pressure dynamic, thermodynamic properties, and hardness of CdP₂