The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations
文献类型：期刊论文
| 作者 | X. Q. Chen ; C. L. Fu ; J. R. Morris |
| 刊名 | Intermetallics
 |
| 出版日期 | 2010 |
| 卷号 | 18期号:5页码:998-1006 |
| 关键词 | Elastic properties Thermodynamic and thermochemical properties Hydrogen storage Phase transformation Ab initio calculations shape-memory alloy total-energy calculations augmented-wave method martensitic-transformation antiphase boundary transition-metals crystal-structure phase-stability basis-set temperature |
| ISSN号 | 0966-9795 |
| 中文摘要 | Using an ab initio density functional approach, we report on the ground-state phase stabilities, enthalpies of formation, electronic, and elastic properties of the Ti-Pd alloy system. The calculated enthalpies of formation are in excellent agreement with available calorimetric data. We found a linear dependence between the calculated enthalpies of formation of several intermetallic structures and the Pd-concentration, indicating that each of these compounds has a very limited composition range. The elastic constants for many of these Ti-Pd intermetallics were calculated and analyzed. The B2 TiPd phase is found to be mechanically unstable with respect to the transformation into the monoclinic B19' structure. A series of hydrides, Ti(2)PdH(x) (x = 1,1.5, 2, 3, 4), have been investigated in terms of electronic structure, enthalpies of hydrogen absorption, and site preference of H atoms. Our results illustrate the physical mechanism for hydrogen absorption in term of the charge transfer, and explain why TiPd(2) does not form a stable hydride. (C) 2010 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31033]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | X. Q. Chen,C. L. Fu,J. R. Morris. The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations[J]. Intermetallics,2010,18(5):998-1006. |
| APA | X. Q. Chen,C. L. Fu,&J. R. Morris.(2010).The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations.Intermetallics,18(5),998-1006. |
| MLA | X. Q. Chen,et al."The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations".Intermetallics 18.5(2010):998-1006. |
入库方式： OAI收割
来源：金属研究所
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