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材料导报  2026, Vol. 40 Issue (3): 24120202-5    https://doi.org/10.11896/cldb.24120202
  金属与金属基复合材料 |
氢在CoNiV中熵合金中溶解和扩散的第一性原理研究
李杰1,2, 王海燕1,2,3,*, 邢磊1, 于洋1, 高雪云1,2
1 内蒙古科技大学材料科学与工程学院,内蒙古 包头 014010
2 内蒙古自治区新金属材料重点实验室,内蒙古 包头 014010
3 轻稀土资源绿色提取与高效利用教育部重点实验室(内蒙古科技大学),内蒙古 包头 014010
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
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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摘要 通过第一性原理计算研究了H原子在FCC-CoNiV中的占位倾向,以及溶解后对合金力学性能的影响。结果表明,H原子的稳定占位为八面体间隙,H原子溶入对CoNiV弹性常数和体积模量的影响较小。基于H的八面体间隙稳定占位计算了H在CoNiV中最近邻八面体间隙位置间跃迁的最小能量路径,并对跃迁过程中体系的差分电荷密度和态密度进行分析。结果显示,氢原子在CoNiV中熵合金中的扩散过程中,能量势垒出现在从初始状态到最终状态之间的四面体间隙位置。由于合金原子化学成分的高度无序性,H在移动过程中发生了显著的键合变化,使能量演变起伏较大。这种能量变化的不稳定性有利于增强CoNiV合金对氢脆的抵抗力。
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李杰
王海燕
邢磊
于洋
高雪云
关键词:  CoNiV  氢  扩散  弹性模量  第一性原理    
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.
Key words:  CoNiV    hydrogen    diffusion    elastic modulus    first-principles calculations
发布日期:  2026-02-13
ZTFLH:  TG13  
基金资助: 国家自然科学基金(52361012;52161008);阳江市合金材料与五金刀剪重点产业人才振兴计划专项基金(RCZX2022020);内蒙古自治区直属高校基本科研业务费项目(2023QNJS006);内蒙古自然科学基金(2025QN05075)
通讯作者:  *王海燕,内蒙古科技大学教授、博士研究生导师,主要从事稀土金属材料强韧化设计及应用基础研究。   
作者简介:  李杰,内蒙古科技大学材料科学与工程学院博士研究生,目前主要研究领域为金属材料强韧化与有序结构调控。
引用本文:    
李杰, 王海燕, 邢磊, 于洋, 高雪云. 氢在CoNiV中熵合金中溶解和扩散的第一性原理研究[J]. 材料导报, 2026, 40(3): 24120202-5.
LI Jie, WANG Haiyan, XING Lei, YU Yang, GAO Xueyun. First-principles Study on the Dissolution and Diffusion of Hydrogen in CoNiV Medium-entropy Alloy. Materials Reports, 2026, 40(3): 24120202-5.
链接本文:  
https://www.mater-rep.com/CN/10.11896/cldb.24120202  或          https://www.mater-rep.com/CN/Y2026/V40/I3/24120202
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