Pressure and temperature induced phase transition of ZnS from first-principles calculations

IMR OpenIR

	Pressure and temperature induced phase transition of ZnS from first-principles calculations
	C. E. Hu; L. L. Sun; Z. Y. Zeng; X. R. Chen
	2008
发表期刊	Chinese Physics Letters
ISSN	0256-307X
卷号	25 期号:2 页码:675-678
摘要	The pressure induced phase transition of ZnS from the wurtzite (WZ) and the zincblende (ZB) structures to the rocksalt (RS) structure and the temperature induced phase transition from the ZB structure to the WZ structure axe investigated by ab initio plane-wave pseudopotential density-functional theory (I)FT), together with the quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from the WZ-ZnS and the ZB-ZnS to the RS-ZnS are 17.20 and 17.37 GPa, respectively. The zero-pressure transition temperature from the ZB-ZnS to the WZ-ZnS is 1199 K. All these results are consistent with the available experimental data. Moreover, the dependences of the normalized primitive cell volume V/V-0 on pressure and thermal expansion coefficient alpha on temperature are also obtained successfully.
部门归属	[hu cui-e; sun li-li; zeng zhao-yi; chen xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [hu cui-e; chen xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Elastic-constants Wurtzite Energy Transformations Nanocrystalline Fabrication Nanobelts Crystals
URL	查看原文
WOS记录号	WOS:000253316600087
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32810
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. E. Hu,L. L. Sun,Z. Y. Zeng,et al. Pressure and temperature induced phase transition of ZnS from first-principles calculations[J]. Chinese Physics Letters,2008,25(2):675-678.
APA	C. E. Hu,L. L. Sun,Z. Y. Zeng,&X. R. Chen.(2008).Pressure and temperature induced phase transition of ZnS from first-principles calculations.Chinese Physics Letters,25(2),675-678.
MLA	C. E. Hu,et al."Pressure and temperature induced phase transition of ZnS from first-principles calculations".Chinese Physics Letters 25.2(2008):675-678.