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Open AccessArticle

Atomic Structure Modeling of Multi-Principal-Element Alloys by the Principle of Maximum Entropy

Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
Entropy 2013, 15(12), 5536-5548; https://doi.org/10.3390/e15125536
Received: 20 September 2013 / Revised: 19 November 2013 / Accepted: 25 November 2013 / Published: 13 December 2013
(This article belongs to the Special Issue High Entropy Alloys)
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. View Full-Text
Keywords: high-entropy alloys; multi-principal-element alloys; entropic force; atomic structure modeling; Monte Carlo simulation high-entropy alloys; multi-principal-element alloys; entropic force; atomic structure modeling; Monte Carlo simulation
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Wang, S. Atomic Structure Modeling of Multi-Principal-Element Alloys by the Principle of Maximum Entropy. Entropy 2013, 15, 5536-5548.

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