基于第一性原理的间隙原子掺杂MgAlLiSbAg轻质高熵合金的结构和<br/>性能研究

doi:10.11896/cldb.24090168

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Abstract The effects of C and O interstitial atoms on the phase stability and mechanical properties of the equimolar ratio MgAlLiSbAg lightweight high-entropy alloy were investigated using special quasi-random structure modeling and first-principles calculations. The results show that MgAlLiSbAg tends to form stable BCC solid solution structure. Doping of O atoms at a higher concentration (4.76%, atomic fraction) helps to maintain the BCC structure stability, while doping of C atoms at a higher concentration or O atoms at a lower concentration (2.44%) will induce phase transformation from BCC structure to FCC structure. Doping with C or lower concentrations of O decrease the strength and ductility of the MgAlLiSbAg HEA, while the strength and plasticity of the alloy can be synergistically improved by doping higher concentrations of O atoms in BCC structure.

Key words： lightweight high-entropy alloys interstitial atoms first principles calculation phase stability mechanical property

Published: 25 November 2025 Online: 2025-11-14

CLC number:

V252

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	WU Huilin
	ZHANG Yufei
	DONG Quan
	ZHANG Jing

Cite this article:

WU Huilin,ZHANG Yufei,DONG Quan, et al. Structure and Properties of Interstitial Atom-doped MgAlLiSbAg Lightweight High-entropy Alloys Based on First-principles Study[J]. Materials Reports, 2025, 39(22): 24090168-7.

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https://www.mater-rep.com/EN/10.11896/cldb.24090168 OR https://www.mater-rep.com/EN/Y2025/V39/I22/24090168

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