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Atomic Structure Modeling of Multi-Principal-Element Alloys by the Principle of Maximum Entropy
S. Q. Wang
2013
Source PublicationEntropy
ISSN1099-4300
Volume15Issue:12Pages:5536-5548
AbstractAtomic 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.
description.departmentchinese 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
KeywordHigh-entropy Alloys Multi-principal-element Alloys Entropic Force Atomic Structure Modeling Monte Carlo Simulation Electronic-properties Microstructures Reconstruction Systems Design Matter
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/72499
Collection中国科学院金属研究所
Recommended Citation
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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