An informatics guided classification of miscible and immiscible binary alloy systems
文献类型：期刊论文
| 作者 | Zhang, R. F.; Kong, X. F.; Wang, H. T.; Zhang, S. H.; Legut, D.; Sheng, S. H.; Srinivasan, S.; Rajan, K.; Germann, T. C.; Zhang, RF (reprint author), Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China. |
| 刊名 | NATURE PUBLISHING GROUP
 |
| 出版日期 | 2017-08-29 |
| 卷号 | 7页码:- |
| ISSN号 | 2045-2322 |
| 英文摘要 | The classification of miscible and immiscible systems of binary alloys plays a critical role in the design of multicomponent alloys. By mining data from hundreds of experimental phase diagrams, and thousands of thermodynamic data sets from experiments and high-throughput first-principles (HTFP) calculations, we have obtained a comprehensive classification of alloying behavior for 813 binary alloy systems consisting of transition and lanthanide metals. Among several physics-based descriptors, the slightly modified Pettifor chemical scale provides a unique two-dimensional map that divides the miscible and immiscible systems into distinctly clustered regions. Based on an artificial neural network algorithm and elemental similarity, the miscibility of the unknown systems is further predicted and a complete miscibility map is thus obtained. Impressively, the classification by the miscibility map yields a robust validation on the capability of the well-known Miedema's theory (95% agreement) and shows good agreement with the HTFP method (90% agreement). Our results demonstrate that a state-of-the-art physics-guided data mining can provide an efficient pathway for knowledge discovery in the next generation of materials design.; The classification of miscible and immiscible systems of binary alloys plays a critical role in the design of multicomponent alloys. By mining data from hundreds of experimental phase diagrams, and thousands of thermodynamic data sets from experiments and high-throughput first-principles (HTFP) calculations, we have obtained a comprehensive classification of alloying behavior for 813 binary alloy systems consisting of transition and lanthanide metals. Among several physics-based descriptors, the slightly modified Pettifor chemical scale provides a unique two-dimensional map that divides the miscible and immiscible systems into distinctly clustered regions. Based on an artificial neural network algorithm and elemental similarity, the miscibility of the unknown systems is further predicted and a complete miscibility map is thus obtained. Impressively, the classification by the miscibility map yields a robust validation on the capability of the well-known Miedema's theory (95% agreement) and shows good agreement with the HTFP method (90% agreement). Our results demonstrate that a state-of-the-art physics-guided data mining can provide an efficient pathway for knowledge discovery in the next generation of materials design. |
| 学科主题 | Multidisciplinary Sciences |
| 语种 | 英语 |
| 资助机构 | National Natural Science Foundation of China (NFSC) [51471018, 51672015]; National Key Research and Development Program of China [2016YFC1102500, 2017YFB0702100]; National Thousand Young Talents Program of China; Fundamental Research Funds for the Central Universities; Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project "IT4 Innovations National Supercomputing Center" [LM2015070]; Grant Agency of the Czech Republic [17-23964 S] |
| 公开日期 | 2018-01-10 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/79135]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhang, RF (reprint author), Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China.; Zhang, RF (reprint author), Beihang Univ, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Zhang, R. F.,Kong, X. F.,Wang, H. T.,et al. An informatics guided classification of miscible and immiscible binary alloy systems[J]. NATURE PUBLISHING GROUP,2017,7:-. |
| APA | Zhang, R. F..,Kong, X. F..,Wang, H. T..,Zhang, S. H..,Legut, D..,...&Zhang, RF .(2017).An informatics guided classification of miscible and immiscible binary alloy systems.NATURE PUBLISHING GROUP,7,-. |
| MLA | Zhang, R. F.,et al."An informatics guided classification of miscible and immiscible binary alloy systems".NATURE PUBLISHING GROUP 7(2017):-. |
入库方式： OAI收割
来源：金属研究所
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