First-principles prediction of the equation of state for TcC with rocksalt structure

被引：4
|
作者：
Sun, Xiao-Wei [1 ]
Chu, Yan-Dong [1 ]
Liu, Zi-Jiang [1 ,2 ]
Song, Ting [1 ]
Tian, Jun-Hong [1 ,3 ]
Wei, Xiao-Ping [1 ]
机构：
[1] Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China
[2] Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China
[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2014年 / 614卷
基金：
中国国家自然科学基金;
关键词：
TECHNETIUM CARBIDE; HIGH-PRESSURE; TRANSITION;
D O I：
10.1016/j.cplett.2014.09.027
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 equation of state of TcC with rocksalt structure is investigated by means of first-principles density functional theory calculations combined with the quasi-harmonic Debye model in which the phononic effects are considered. Particular attention is paid to the predictions of the compressibility, the isothermal bulk modulus and its first pressure derivative which play a central role in the formulation of approximate equations of state for the first time. The properties of TcC with rocksalt structure are summarized in the pressure range of 0-80 GPa and the temperature up to 2500 K. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：167 / 170
页数：4
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