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

Using a pseudopotential plane-waves method,we calculate the phonon dispersion curves,thermodynamic properties,and hardness values of α-CdP_2 and β-CdP_2 under high pressure.From the studies of the phonon property and enthalpy difference curves,we discuss a phase transform from β-CdP_2 to a-CdP_2 in...

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Published in中国物理B：英文版 Vol. 26; no. 4; pp. 301 - 306
Main Author 冯世全 王伶俐 姜晓旭 李海宁 程新路 苏磊
Format Journal Article
LanguageEnglish
Published 01.04.2017
Subjects
半经验方法
压力范围
热力学性能
热力学性质
硬度值
色散曲线
赝势平面波方法
高压
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ISSN1674-1056
2058-3834
DOI10.1088/1674-1056/26/4/046301

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Summary:Using a pseudopotential plane-waves method,we calculate the phonon dispersion curves,thermodynamic properties,and hardness values of α-CdP_2 and β-CdP_2 under high pressure.From the studies of the phonon property and enthalpy difference curves,we discuss a phase transform from β-CdP_2 to a-CdP_2 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-CdP_2 and β-CdP_2 increase as pressure is increased.The influence mechanism of the pressure effect on the hardness of CdP_2 is also briefly discussed.
Bibliography:Using a pseudopotential plane-waves method,we calculate the phonon dispersion curves,thermodynamic properties,and hardness values of α-CdP_2 and β-CdP_2 under high pressure.From the studies of the phonon property and enthalpy difference curves,we discuss a phase transform from β-CdP_2 to a-CdP_2 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-CdP_2 and β-CdP_2 increase as pressure is increased.The influence mechanism of the pressure effect on the hardness of CdP_2 is also briefly discussed.
Shi-Quan Feng1, Ling-Li Wang1, Xiao-Xu Jiang2, Hai-Nin Li1, Xin-Lu Cheng2, and Lei Su1,3（1 The High Pressure Research Center of Science and Technology, Zhengzhou University of Light Industry, Zhengzhou 450002, China 2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China 3 Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China）
11-5639/O4
high pressure; phase transition; thermodynamic properties; hardness
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/26/4/046301