中国物理B ›› 2017, Vol. 26 ›› Issue (4): 46301-046301.doi: 10.1088/1674-1056/26/4/046301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

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)   

  1. 1 The High Pressure Research Center of Science and Technology, Zhengzhou University of Light Industry, Zhengzhou 450002, China;
    2 Institute 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
  • 收稿日期:2016-10-25 修回日期:2016-12-28 出版日期:2017-04-05 发布日期:2017-04-05
  • 通讯作者: Shi-Quan Feng, Lei Su E-mail:fengsq2013@126.com;2014079@zzuli.edu.cn
  • 基金资助:

    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).

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

Shi-Quan Feng(冯世全)1, Ling-Li Wang(王伶俐)1, Xiao-Xu Jiang(姜晓旭)2, Hai-Nin Li(李海宁)1, Xin-Lu Cheng(程新路)2, Lei Su(苏磊)1,3   

  1. 1 The High Pressure Research Center of Science and Technology, Zhengzhou University of Light Industry, Zhengzhou 450002, China;
    2 Institute 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
  • Received:2016-10-25 Revised:2016-12-28 Online:2017-04-05 Published:2017-04-05
  • Contact: Shi-Quan Feng, Lei Su E-mail:fengsq2013@126.com;2014079@zzuli.edu.cn
  • Supported by:

    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).

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摘要：

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.

关键词: high pressure, phase transition, thermodynamic properties, hardness

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.

Key words: high pressure, phase transition, thermodynamic properties, hardness

中图分类号:  (First-principles theory)

  • 63.20.dk
05.70.Fh (Phase transitions: general studies) 67.25.bd (Thermodynamic properties)