Applied electric field to repair metal defects and accelerate dehydrogenation

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-03-08 DOI:10.1088/1361-651x/ad2d67
Yunpeng Gao, Xiangguo Zeng, Minghua Chi
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Abstract

Repairing metal micro-defects at the atomic level is very challenging due to their random dispersion and difficulty in identification. At the same time, the interaction of hydrogen with metal may cause hydrogen damage or embrittlement, endangering structural safety. As a result, it is critical to speed up the dehydrogenation of hydrogen-containing materials. The applied electric field can repair the vacancy defects of the material and accelerate the dehydrogenation of the hydrogen-containing metal. The influence of the external environment on the diffusion coefficient of hydrogen in polycrystalline metals was researched using molecular dynamics in this article, and the mechanism of hydrogen diffusion was investigated. Simultaneously, the mechanical characteristics of Fe3Cr alloy were compared during typical heat treatment and electrical treatment. The effect of temperature, electric field strength, and electric field direction on the diffusion coefficient was investigated using orthogonal test analysis. The results demonstrate that temperature and electric field strength have a significant impact on the diffusion coefficient. The atom vibrates violently as the temperature rises, breaking past the diffusion barrier and completing the atomic transition. The addition of the electric field adds extra free energy, decreases the atom’s activation energy, and ultimately enhances the atom’s diffusion coefficient. The repair impact of vacancy defects under electrical treatment is superior to that of typical annealing treatment for polycrystalline Fe3Cr alloy. The electric field can cause the dislocation to migrate, increasing the metal’s toughness and plasticity. This research serves as a useful reference for the electrical treatment of metal materials and offers a method for the quick dehydrogenation of hydrogen-containing materials.
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应用电场修复金属缺陷并加速脱氢反应
由于金属微缺陷随机分散且难以识别,因此在原子层面修复金属微缺陷非常具有挑战性。同时,氢与金属的相互作用可能导致氢损伤或脆化,危及结构安全。因此,加快含氢材料的脱氢至关重要。外加电场可以修复材料的空位缺陷,加速含氢金属的脱氢。本文采用分子动力学方法研究了外部环境对多晶金属中氢扩散系数的影响,并探讨了氢扩散的机理。同时,比较了典型热处理和电处理过程中 Fe3Cr 合金的机械特性。采用正交试验分析法研究了温度、电场强度和电场方向对扩散系数的影响。结果表明,温度和电场强度对扩散系数有显著影响。随着温度的升高,原子会发生剧烈振动,突破扩散障碍,完成原子转变。电场的加入增加了额外的自由能,降低了原子的活化能,最终提高了原子的扩散系数。对多晶铁三铬合金而言,电处理对空位缺陷的修复效果优于典型的退火处理。电场能使位错迁移,提高金属的韧性和塑性。这项研究为金属材料的电处理提供了有益的参考,并为含氢材料的快速脱氢提供了一种方法。
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来源期刊
CiteScore
3.30
自引率
5.60%
发文量
96
审稿时长
1.7 months
期刊介绍: Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.
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