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
刊名	Materials Research Bulletin
	2015
卷号	61 页码:58-63
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
ISSN号	00255408
DOI	10.1016/j.materresbull.2014.10.010
英文摘要	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.
WOS研究方向	Materials Science
语种	英语
出版者	Elsevier Ltd
WOS记录号	WOS:000347498700011
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150440]
专题	材料科学与工程学院
作者单位	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
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.