高熵合金结构及性能的第一性原理模拟预测

doi:10.11896/cldb.24080206

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Abstract High-entropy alloys (HEAs) are characterized by their complex composition, and the multi-principal element effect, exhibiting exceptional comprehensive performance and broad application prospects. However, the design and performance prediction of high-entropy alloys face significant challenges, necessitating the use of effective theoretical models and computational methods. First-principles methods, based on the principles of quantum mechanics, offer a microscopic scale simulation approach that explores the structure and properties of materials from the atomic and electronic levels, providing new insights and tools for the study of high-entropy alloys. This paper summarizes the current computational models in first-principles calculations for high-entropy alloys, including the coherent potential approximation (CPA), locally self-consistent multiple scattering (LSMS), special quasi-random structures (SQS), and virtual crystal approximation (VCA), reviewes the application of first-principles in high-entropy alloys, introduces the prediction of the electronic structure, phase stability, and mechanical properties of high-entropy alloys with first-principles methods, and verifies the reliability of the computational models. Finally, it outlines the limitations of first-principles methods in the modeling, structure, and performance prediction of high-entropy alloys, offering a perspective on their future applications. These findings may provide valuable references and insights for both theoretical research and the practical application of high-entropy alloys.

Key words： high-entropy alloy first-principles mechanical property phase stability electrical property thermodynamic property

Published: 10 August 2025 Online: 2025-08-13

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TB31

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	YAN Su
	DOU Yankun
	CAO Jinli
	HE Xinfu

Cite this article:

YAN Su,DOU Yankun,CAO Jinli, et al. First-principles Simulation Prediction of Structure and Properties of High-entropy Alloys[J]. Materials Reports, 2025, 39(15): 24080206-10.

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https://www.mater-rep.com/EN/10.11896/cldb.24080206 OR https://www.mater-rep.com/EN/Y2025/V39/I15/24080206

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