耐热钢表面 Cr₂O₃ 涂层原子掺杂后的抗氢脆性能与阻氢机理

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关键词：第一性原理；阻氢；涂层；原子掺杂；抗氢脆

中图分类号：TB37文献标志码：A

DOI：10.7652/xjtuxb202510018 文章编号：0253-987X（2025）10-0189-11

Hydrogen Embrittlement Resistance and Hydrogen Barrier Mechanism of Atomically Doped Cr2O3 Coatings on Heat-Resistant Steel

WANG Hao1，ZHANG Rongyi1'²，XI Kenan1'³，LU Youjun1 （1.State KeyLaboratory of Multiphase Flowin Power Engineering，Xi'an Jiaotong University，Xi'an71o049，China; 2. Xi'an Shaangu Power Co.，Ltd.，Xi'an，710075，China;3. Northwest Institute of Nuclear Technology， Xi'an，710024，China）

Abstract： To address the performance degradation of heat-resistant steel caused by hydrogen embrittlement in high-temperature and high-pressure hydrogen environments，this study proposes an atomically stabilized doped Cr2O3 composite anti-hydrogen embrittlement coating and elucidates the mechanism underlying its enhanced hydrogen embritlement resistance and hydrogen barrier effect using first-principles calculations. First，a Cr2O3 bulk structure is constructed and a Cr atomis then substituted with Al， Mn ，Ni，Ti，Y，or Si atoms.Subsequently，the effects of different atomic dopants on the adsorption energy of H atoms at the surface and subsurface，the electronic properties of H atom adsorption on the surface，and the diffusion behavior of H atoms on the hydrogen barrier performance of Cr2O3 films are investigated. Simulation results demonstrate that doping with Al，Ti，and Si atoms increases the adsorption energy of H atoms，making surface adsorption more difficult. The electronegativity of Al， Mn ，Ti，and Y dopants is lower than that of Cr ， weakening the adsorption energy of H atoms at the surface A-site. Additionally，doping with Al， Mn ，Ti，and Si atoms increases the diffusion energy barrier for H atoms migrating from the surface to the subsurface，thereby hindering hydrogen penetration. This study reveals the mechanism by which dopant atoms enhance the hydrogen embrittlement resistance of Cr2O3 coatings and proposes an atomic doping strategy to improve hydrogen barrier performance.

Keywords： first principles； hydrogen barrier； composite coating； atomic doping； hydrogenembrittlement resistance

耐热钢是超临界水煤气化制氢技术[]的常用反应器材料。（剩余19125字）