Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
| 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 | 23Issue:12Pages: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 | |
| 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2011-2020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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| Linear correlations （410KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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