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DOI10.1038/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
ISSN2041-1723
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
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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
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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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