| METALS AND METAL MATRIX COMPOSITES |
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| First-principles Study on the Dissolution and Diffusion of Hydrogen in CoNiV Medium-entropy Alloy |
| LI Jie1,2, WANG Haiyan1,2,3,*, XING Lei1, YU Yang1, GAO Xueyun1,2
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1 School of Materials Science and Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, Inner Mongolia, China
2 Inner Mongolia Key Laboratory of New Metal Material, Baotou 014010, Inner Mongolia, China
3 The Key Laboratory of Green Extraction and Efficient Utilization of Light Rare Earth Resources, Ministry of Education (Inner Mongolia University of Science and Technology), Baotou 014010, Inner Mongolia, China |
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Abstract The site preference of hydrogen atom in CoNiV of face-centered cubic medium-entropy alloys and their effects on the mechanical properties of the alloys were investigated by first-principles calculations. The results indicate that the stable site for hydrogen atom is the octahedral interstice sites; the dissolution of hydrogen atoms exhibits a negligible impact on the elastic constants and bulk modulus of CoNiV. Based on the stable octahedral interstitial site of hydrogen, the minimum energy path for hydrogen transition between nearest-neighbor octahedral interstitial sites in CoNiV was calculated, accompanied by differential charge density and density of states analyses. The results indicate that during the diffusion process of hydrogen atom in the CoNiV medium-entropy alloy, the energy barrier appears at the tetrahedral interstitial sites between the initial state and the final state. Owing to the significant chemical disorder among the alloy atoms, conspicuous alterations in the bonding of hydrogen (H) occur during its movement, leading to substantial fluctuations in the energy barrier. The instability of the energy barriers is conducive to enhancing the resistance of the CoNiV alloy to hydrogen embrittlement.
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Published:
Online: 2026-02-13
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Corresponding Authors:
windflower126@163.com
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2026, Vol. 40 
