Phase transition and high-pressure thermodynamic properties of CdN derived from first-principles and quasi-harmonic Debye model

被引：3
|
作者：
Tian, J. H. [1 ]
Sun, X. W. [1 ]
Song, T. [1 ]
Khenata, R. [2 ]
Bin-Omran, S. [3 ]
Quan, W. L. [1 ]
Zhao, Y. N. [1 ]
Jiang, G. [4 ,5 ]
机构：
[1] Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Gansu, Peoples R China
[2] Univ Mascara, LPQ3M, Mascara 29000, Algeria
[3] King Saud Univ, Dept Phys & Astron, Coll Sci, POB 2455, Riyadh 11451, Saudi Arabia
[4] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China
[5] Minist Educ, Key Lab High Energy Dens Phys & Technol, Chengdu 610065, Sichuan, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1120卷
基金：
中国国家自然科学基金;
关键词：
CdN; Phase transitions; High pressure; Thermodynamic properties; ELECTRONIC-STRUCTURES; ELASTIC PROPERTIES; NITRIDES;
D O I：
10.1016/j.comptc.2017.10.005
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structural phase transition and thermodynamic properties of CdN under high pressure and temperature are investigated by first-principles calculations based on the plane-wave pseudopotential density functional theory method combined with the quasi-harmonic Debye model. It can be found that the rock salt phase of CdN is more stable than the zincblende phase in the pressure range of 0-100 GPa based on the enthalpy versus pressure relations. The variations of the volume, thermal expansion, specific heat, entropy, and Debye temperature with pressure and temperature of CdN in rocksalt structure are obtained systematically for the first time. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：91 / 95
页数：5
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