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Atomic Structure Modeling of Multi-Principal-Element Alloys by the Principle of Maximum Entropy
S. Q. Wang
2013
发表期刊Entropy
ISSN1099-4300
卷号15期号:12页码:5536-5548
摘要Atomic structure models of multi-principal-element alloys (or high-entropy alloys) composed of four to eight componential elements in both BCC and FCC lattice structures are built according to the principle of maximum entropy. With the concept of entropic force, the maximum-entropy configurations of these phases are generated through the use of Monte Carlo computer simulation. The efficiency of the maximum-entropy principle in modeling the atomic structure of random solid-solution phases has been demonstrated. The bulk atomic configurations of four real multi-principal-element alloys with four to six element components in either BCC or FCC lattice are studied using these models.
部门归属chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; sqwang@imr.ac.cn
关键词High-entropy Alloys Multi-principal-element Alloys Entropic Force Atomic Structure Modeling Monte Carlo Simulation Electronic-properties Microstructures Reconstruction Systems Design Matter
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语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/72499
专题中国科学院金属研究所
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GB/T 7714
S. Q. Wang. Atomic Structure Modeling of Multi-Principal-Element Alloys by the Principle of Maximum Entropy[J]. Entropy,2013,15(12):5536-5548.
APA S. Q. Wang.(2013).Atomic Structure Modeling of Multi-Principal-Element Alloys by the Principle of Maximum Entropy.Entropy,15(12),5536-5548.
MLA S. Q. Wang."Atomic Structure Modeling of Multi-Principal-Element Alloys by the Principle of Maximum Entropy".Entropy 15.12(2013):5536-5548.
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