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

doi:10.1016/j.materresbull.2014.10.010

	Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa
	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
	2015
发表期刊	Materials Research Bulletin
ISSN	00255408
卷号	61 页码:58-63
摘要	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, thermal expansion coefficient, 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.
关键词	Debye temperature Density functional theory Inorganic compounds Technetium compounds Temperature Thermal expansion Constant-volume heat capacity Density functional theory methods Generalized gradient approximations High pressure Plane wave pseudopotential Pressure and temperature Quasi-harmonic Debye model Thermal expansion coefficients
DOI	10.1016/j.materresbull.2014.10.010
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000347498700011
出版者	Elsevier Ltd
EI入藏号	20144700235747
EI主题词	Specific heat
EI分类号	641.1 Thermodynamics ; 804.2 Inorganic Compounds ; 922.1 Probability Theory
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/150440
专题	材料科学与工程学院
通讯作者	Song, T.
作者单位	1.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China; 2.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Peoples R China; 3.Tianshui Normal Univ, Sch Phys & Informat Sci, Tianshui 741000, Peoples R China
第一作者单位	材料科学与工程学院
通讯作者单位	材料科学与工程学院
推荐引用方式 GB/T 7714	Song, T.,Ma, Q.,Tian, J. H.,et al. Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa[J]. Materials Research Bulletin,2015,61:58-63.
APA	Song, T..,Ma, Q..,Tian, J. H..,Liu, X. B..,Ouyang, Y. H..,...&Su, W. F..(2015).Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa.Materials Research Bulletin,61,58-63.
MLA	Song, T.,et al."Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa".Materials Research Bulletin 61(2015):58-63.