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 PublicationTRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
ISSN1003-6326; 2210-3384
Volume23Issue:12Pages:CONCATENATE(Sheet1!I196,-Sheet1!J196)
Abstract118 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 BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000330049000027
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://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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