Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation

CAS OpenIR > 中科院上海应用物理研究所2011-2019年

	Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation
	Bai, Xue; Li, Jia-hao; Dai, Ye; Liu, Bai-xin
	2013
Source Publication	TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
ISSN	1003-6326; 2210-3384
Volume	23 Issue:12 Pages:CONCATENATE(Sheet1!I196,-Sheet1!J196)
Abstract	118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.
Indexed By	SCI
Language	英语
Funding Project	应物所项目组
WOS ID	WOS:000330049000027
Citation statistics	Cited Times:2[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.sinap.ac.cn/handle/331007/13808
Collection	中科院上海应用物理研究所2011-2019年
Recommended Citation GB/T 7714	Bai, Xue,Li, Jia-hao,Dai, Ye,et al. Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation[J]. TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA,2013,23(12):CONCATENATE(Sheet1!I196,-Sheet1!J196).
APA	Bai, Xue,Li, Jia-hao,Dai, Ye,&Liu, Bai-xin.(2013).Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation.TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA,23(12),CONCATENATE(Sheet1!I196,-Sheet1!J196).
MLA	Bai, Xue,et al."Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation".TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA 23.12(2013):CONCATENATE(Sheet1!I196,-Sheet1!J196).

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