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DOI | 10.1038/s41467-017-00437-3 |
A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter | |
Bhattacharyya, Swastibrata1; Sahara, Ryoji2; Ohno, Kaoru1 | |
2019-08-01 | |
发表期刊 | NATURE COMMUNICATIONS
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ISSN | 2041-1723 |
出版年 | 2019 |
卷号 | 10 |
文章类型 | Article |
语种 | 英语 |
国家 | Japan |
英文摘要 | To design tailored materials, it is highly desirable to predict microstructures of alloys without empirical parameter. Phase field models (PFMs) rely on parameters adjusted to match experimental information, while first-principles methods cannot directly treat the typical length scale of 10 mu m. Combining density functional theory, cluster expansion theory and potential renormalization theory, we derive the free energy as a function of compositions and construct a parameter-free PFM, which can predict microstructures in high-temperature regions of alloy phase diagrams. Applying this method to Ni-Al alloys at 1027 degrees C, we succeed in reproducing evolution of microstructures as a function of only compositions without thermodynamic empirical parameter. The resulting patterns including cuboidal shaped precipitations are in excellent agreement with the experimental microstructures in each region of the Ni-Al phase diagram. Our method is in principle applicable to any kind of alloys as a reliable theoretical tool to predict microstructures of new materials. |
领域 | 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000478013400012 |
WOS关键词 | MICROSTRUCTURAL EVOLUTION ; SIMULATION ; DYNAMICS ; KINETICS ; ALLOYS ; NI3AL |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/203430 |
专题 | 资源环境科学 |
作者单位 | 1.Yokohama Natl Univ, Dept Phys, 79-5 Tokiwadai, Yokohama, Kanagawa 2408501, Japan; 2.NIMS, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan |
推荐引用方式 GB/T 7714 | Bhattacharyya, Swastibrata,Sahara, Ryoji,Ohno, Kaoru. A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter[J]. NATURE COMMUNICATIONS,2019,10. |
APA | Bhattacharyya, Swastibrata,Sahara, Ryoji,&Ohno, Kaoru.(2019).A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter.NATURE COMMUNICATIONS,10. |
MLA | Bhattacharyya, Swastibrata,et al."A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter".NATURE COMMUNICATIONS 10(2019). |
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