Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model

doi:10.1016/j.ssc.2017.01.028

	Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model
	Liu, Z. J.1,2; Song, T.1,3; Sun, X. W.1; Ma, Q.3; Wang, T.1; Guo, Y.2
刊名	Solid State Communications
	2017-03-01
卷号	253 页码:19-23
关键词	Calculations Density functional theory Expansion Harmonic analysis Iridium compounds Phonons Specific heat Temperature Thermal expansion Time varying systems A. Ir2P Constant pressures First-principles calculation Generalized gradient approximations Harmonic approximation Quasi-harmonic Debye model Thermal expansion coefficients Whole pressure ranges
ISSN号	00381098
DOI	10.1016/j.ssc.2017.01.028
英文摘要	Thermal expansion coefficient, heat capacity, and Grüneisen parameter of iridium phosphide Ir2P are reported by means of quasi-harmonic Debye model for the first time in the current study. This model combines with first-principles calculations within generalized gradient approximation using pseudopotentials and a plane-wave basis in the framework of density functional theory, and it takes into account the phononic effects within the quasi-harmonic approximation. The Debye temperature as a function of volume, the Grüneisen parameter, thermal expansion coefficient, constant-volume and constant-pressure heat capacities, and entropy on the temperature T are also successfully obtained. All the thermodynamic properties of Ir2P in the whole pressure range from 0 to 100 GPa and temperature range from 0 to 3000 K are summarized and discussed in detail. © 2017 Elsevier Ltd
资助项目	Natural Science Foundation for Distinguished Young Scholars of Gansu Province[145RJDA323]
WOS研究方向	Physics
语种	英语
出版者	Elsevier Ltd
WOS记录号	WOS:000397375500005
状态	已发表
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/114933]
专题	材料科学与工程学院
通讯作者	Liu, Z. J.
作者单位	1.Lanzhou Jiao Tong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China 2.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China 3.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Liu, Z. J.,Song, T.,Sun, X. W.,et al. Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model[J]. Solid State Communications,2017,253:19-23.
APA	Liu, Z. J.,Song, T.,Sun, X. W.,Ma, Q.,Wang, T.,&Guo, Y..(2017).Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model.Solid State Communications,253,19-23.
MLA	Liu, Z. J.,et al."Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model".Solid State Communications 253(2017):19-23.