Integrated modeling of molar volume of the sigma phase aided by first-principles calculations
文献类型：期刊论文
| 作者 | Liu, Wei2; Lu, Xiao-Gang1,2; Wang, Hao1; Liu, Yi2; Hu, Qing-Miao3 |
| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| 出版日期 | 2019-06-30 |
| 卷号 | 791页码:994-1004 |
| 关键词 | sigma phase molar volume compound energy formalism (CEF) first-principles calculations integrated thermodynamic and molar volume model |
| ISSN号 | 0925-8388 |
| DOI | 10.1016/j.jallcom.2019.03.366 |
| 通讯作者 | Lu, Xiao-Gang(xglu@t.shu.edu.cn) ; Wang, Hao(haowang@i.shu.edu.cn) |
| 英文摘要 | The volume modeling of the sigma phase is an indispensable complement to the integrated computational material design of technologically important materials, such as high-alloy steels and Ni-based superalloys. The molar volume of the sigma phase is influenced by both the atomic mixing (the volume variation affected by this factor is caused by composition alteration rather than site occupation change) and atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal). In the present work, we developed a new integrated thermodynamic and molar volume model to consider physically both mixing and order factors. The integrated model was built within the compound energy formalism (CEF), enabling the thermodynamic calculations to determine equilibrium site occupancies for the subsequent volume calculations. The model parameters of the CEF were assigned by using the first-principles calculated energies and molar volumes of the complete sets of ordered configurations of the sigma phase, as well as the extrapolated molar volumes of the pure elements in the hypothetic sigma phase structure. Such extrapolation for pure elements is based on the experimental data from the literature and the first-principles calculations. We applied the integrated model to study the binary compounds, e.g. Cr-Co, Cr-Fe, Cr-Mn, Mo-Fe, Mo-Mn, Mo-Re, Re-Cr, Re-Fe, Re-Mn, Nb-Al, Ta-Al, V-Fe, V-Ni, and ternary compounds Cr-Fe-X (X= Co and Ni). The integrated thermodynamic and molar volume databases can predict successfully the molar volume of the binary and ternary sigma compounds. As most experimental volume data were measured at room temperature and atmospheric pressure, and the first-principles calculations were performed at 0 K, the present model parameters are valid at about room temperature and atmospheric pressure. (C) 2019 Elsevier B.V. All rights reserved. |
| 资助项目 | National Science Foundation for Young Scientists of China[51801119] ; High Performance Computing Center of Shanghai University, China |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000465282500113 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | National Science Foundation for Young Scientists of China ; High Performance Computing Center of Shanghai University, China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/132760]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Lu, Xiao-Gang; Wang, Hao |
| 作者单位 | 1.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China 2.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Titanium Alloy Lab, Shenyang 110016, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Wei,Lu, Xiao-Gang,Wang, Hao,et al. Integrated modeling of molar volume of the sigma phase aided by first-principles calculations[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2019,791:994-1004. |
| APA | Liu, Wei,Lu, Xiao-Gang,Wang, Hao,Liu, Yi,&Hu, Qing-Miao.(2019).Integrated modeling of molar volume of the sigma phase aided by first-principles calculations.JOURNAL OF ALLOYS AND COMPOUNDS,791,994-1004. |
| MLA | Liu, Wei,et al."Integrated modeling of molar volume of the sigma phase aided by first-principles calculations".JOURNAL OF ALLOYS AND COMPOUNDS 791(2019):994-1004. |
入库方式： OAI收割
来源：金属研究所
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