Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa

被引：0

作者：

Song, T. ^{[1
,2
]}

Ma, Q. ^{[2
]}

Tian, J.H. ^{[1
]}

Liu, X.B. ^{[3
]}

Ouyang, Y.H. ^{[1
]}

Zhang, C.L. ^{[1
]}

Su, W.F. ^{[1
]}

机构：

[1] School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou,730070, China

[2] School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou,730050, China

[3] School of Physics and Information Science, Tianshui Normal University, Tianshui,741000, China

来源：

Materials Research Bulletin | 2015年 / 61卷

关键词：

Debye temperature; thermal expansion coefficient; and heat capacity of ideal stoichiometric TcC in the rocksalt structure have been studied systematically by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation. Through the quasi-harmonic Debye model; in which the phononic effects are considered; the dependences of Debye temperature; constant-volume heat capacity; and constant-pressure heat capacity on pressure and temperature are successfully predicted. All the thermodynamic properties of TcC with rocksalt phase have been predicted in the entire temperature range from 300 to 3000 K and pressure up to 100 GPa. ©2014 Elsevier B.V. All rights reserved;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

引用

页码：58 / 63