Site Occupation of Nb in gamma-TiAl: Beyond the Point Defect Gas Approximation
文献类型：期刊论文
| 作者 | Diao, Wei1,2; Ye, Li-Hua1; Ji, Zong-Wei1,3; Yang, Rui1; Hu, Qing-Miao1 |
| 刊名 | ACTA METALLURGICA SINICA-ENGLISH LETTERS
 |
| 出版日期 | 2019-12-01 |
| 卷号 | 32期号:12页码:1511-1520 |
| ISSN号 | 1006-7191 |
| 关键词 | Site preference Titanium aluminides Special quasi-random structures First principles method |
| DOI | 10.1007/s40195-019-00925-z |
| 通讯作者 | Hu, Qing-Miao(qmhu@imr.ac.cn) |
| 英文摘要 | Microalloying is an effective approach to improve the mechanical properties of gamma -TiAl intermetallic compound. Knowledge about the site occupancy of the ternary alloying element in the crystal lattice of gamma -TiAl is highly demanded in order to understand the physics underlying the alloying effect. Previous first-principle methods-based thermodynamic models for the determination of the site occupancy were based on the point defect gas approximation with the interaction between the point defects neglected. In the present work, we include the point defect interaction energy in the thermodynamic model, which allows us to predict the site occupancy of the ternary alloying element in gamma -TiAl beyond the point defect gas approximation. The model is applied to the gamma -TiAl-Nb alloy. We show that, at low temperature, the site occupancy of Nb atoms depends on the composition of the alloy: Nb atoms occupy the Al sublattice for the Ti-rich alloy but occupy Ti sublattice for the Al-rich alloy. The fraction of Nb atoms occupying Al sublattice in the Ti-rich alloy decreases drastically, whereas the fraction of Nb atoms on the Ti sublattice in the Al-rich alloy decreases slightly with increasing temperature. At high temperature, Nb atoms occupy dominantly the Ti sublattice for both the Ti-rich and Al-rich alloys. The interaction between the point defects makes the Ti sublattice more favorable for the Nb atoms to occupy. |
| 资助项目 | National Key Research and Development Program of China[2016YFB0701301] ; National Natural Science Foundation of China[91860107] |
| WOS研究方向 | Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| 出版者 | CHINESE ACAD SCIENCES, INST METAL RESEARCH |
| WOS记录号 | WOS:000495116000008 |
| 资助机构 | National Key Research and Development Program of China ; National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/137030]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Hu, Qing-Miao |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Anhui, Peoples R China 3.Univ Chinese Acad Sci, Yuquan Rd 19A, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Diao, Wei,Ye, Li-Hua,Ji, Zong-Wei,et al. Site Occupation of Nb in gamma-TiAl: Beyond the Point Defect Gas Approximation[J]. ACTA METALLURGICA SINICA-ENGLISH LETTERS,2019,32(12):1511-1520. |
| APA | Diao, Wei,Ye, Li-Hua,Ji, Zong-Wei,Yang, Rui,&Hu, Qing-Miao.(2019).Site Occupation of Nb in gamma-TiAl: Beyond the Point Defect Gas Approximation.ACTA METALLURGICA SINICA-ENGLISH LETTERS,32(12),1511-1520. |
| MLA | Diao, Wei,et al."Site Occupation of Nb in gamma-TiAl: Beyond the Point Defect Gas Approximation".ACTA METALLURGICA SINICA-ENGLISH LETTERS 32.12(2019):1511-1520. |
入库方式： OAI收割
来源：金属研究所
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