Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures

doi:10.1016/j.jpcs.2017.05.028

CORC > 兰州理工大学 > 兰州理工大学

	Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures
	Tian, J. H.1,2; Song, T.1,3; Sun, X. W.1; Wang, T.1; Jiang, G.2,4
刊名	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
	2017-11
卷号	110 页码:70-75
关键词	ZnN Phase transition Thermodynamic property High pressure
ISSN号	0022-3697
DOI	10.1016/j.jpcs.2017.05.028
英文摘要	In the current work, the aim is to report systematic results from first-principles calculations with density functional theory (DFT) on three cubic structures, rock salt (NaCl-type), zinc blende (ZnS-type), and cesium chloride (CsCl-type), of ZnN under high pressure. From the enthalpy versus pressure relations, we find that the NaCl-type phase of ZnN is more stable than the ZnS-type phase when the pressure higher than 2.55 GPa and high-pressure NaCl-type phase will stabilize up to 150 GPa. Through the careful evaluation with the quasi-harmonic Debye model, a complete set of thermodynamic data up to 2000 K, including PVT equation of state, isothermal bulk modulus, Debye temperature, Gruneisen parameter, thermal expansivity, heat capacity, and entropy for the ZnN with high-pressure NaCl-type structure is achieved. This set of data is considered as the useful information to understand the high-temperature and high-pressure properties of ZnN.
资助项目	Young Scholars Science Foundation of Lanzhou Jiaotong University[2014022]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000407660700010
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/33047]
专题	兰州理工大学材料科学与工程学院
通讯作者	Jiang, G.
作者单位	1.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Gansu, Peoples R China 2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China 3.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Gansu, Peoples R China 4.Minist Educ, Key Lab High Energy Dens Phys & Technol, Chengdu 610065, Sichuan, Peoples R China
推荐引用方式 GB/T 7714	Tian, J. H.,Song, T.,Sun, X. W.,et al. Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2017,110:70-75.
APA	Tian, J. H.,Song, T.,Sun, X. W.,Wang, T.,&Jiang, G..(2017).Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,110,70-75.
MLA	Tian, J. H.,et al."Theoretical investigation on the high-pressure physical properties of ZnN in cubic zinc blende, rock salt, and cesium chloride structures".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 110(2017):70-75.