Trends in transition metal solute diffusion in metals: The case of tungsten
文献类型：期刊论文
| 作者 | Kong, Xiang-shan2,3; He, Kang-ni3; Hou, Jie3,4; Zhang, T.1 ; Liu, C. S.3
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| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2020-06-15 |
| 卷号 | 179 |
| 关键词 | Transition metal solute Tungsten Solute diffusion First-principles |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2020.109638 |
| 通讯作者 | Liu, C. S.(csliu@issp.ac.cn) |
| 英文摘要 | The solute diffusion regulates many properties and phenomena of metal alloys. Decades of research has led to lots of knowledge of interrelationships between diffusion parameters and transition metal (TM) solutes properties in metals. But none has provided a universal relationship to elucidate the underlying physics of TM solute diffusion in metals. In this paper, we systematically study TM solutes diffusion in tungsten using the first-principles calculations coupled with harmonic transition state theory. We found the solute migration energies vary parabolically across the TM series reaching a maximum at V, Mo, and W for 3d, 4d, and 5d, respectively. The correlation factor is temperature-dependent in an Arrhenius-like way, whose fitted correlation energies and pre-factors are inversely proportional to the solute migration energies. Using the database of TM solute diffusion in tungsten developed here and other existing databases, we identify the role of the matrix metals on the law of solute diffusion. When the atomic radii of matrix metals are larger than TM solutes, the solute diffusion is dominated by metallic bonds between the solute and matrix atoms, whose solute migration energy follows a positive correlation to the melting point of the solute element. While for the reverse case, the solute diffusion is controlled by solute-induced lattice distortions and their solute migration energy shows a negative correlation with the solute radius. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; IMPURITY DIFFUSIVITIES ; SELF-DIFFUSION ; 1ST-PRINCIPLES ; COEFFICIENTS ; ELEMENTS ; DATABASE |
| 资助项目 | National Key Research and Development Program of China[2018YFE0308102] ; National Natural Science Foundation of China[11735015] ; National Natural Science Foundation of China[51771185] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000531814100002 |
| 出版者 | ELSEVIER |
| 资助机构 | National Key Research and Development Program of China ; National Natural Science Foundation of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/103255]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Liu, C. S. |
| 作者单位 | 1.GuangZhou Univ, Sch Phys & Elect Engn, Guangzhou, Peoples R China 2.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, PO 4 Box 1129, Hefei 230031, Peoples R China 4.McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A 0C5, Canada |
| 推荐引用方式 GB/T 7714 | Kong, Xiang-shan,He, Kang-ni,Hou, Jie,et al. Trends in transition metal solute diffusion in metals: The case of tungsten[J]. COMPUTATIONAL MATERIALS SCIENCE,2020,179. |
| APA | Kong, Xiang-shan,He, Kang-ni,Hou, Jie,Zhang, T.,&Liu, C. S..(2020).Trends in transition metal solute diffusion in metals: The case of tungsten.COMPUTATIONAL MATERIALS SCIENCE,179. |
| MLA | Kong, Xiang-shan,et al."Trends in transition metal solute diffusion in metals: The case of tungsten".COMPUTATIONAL MATERIALS SCIENCE 179(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
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