Hydrogen Embrittlement Resistance and Hydrogen Barrier Mechanism of Atomically Doped Cr2 O3 Coatings on Heat-Resistant Steel

WANG Hao; ZHANG Rongyi; XI Kenan; LÜ Youjun

doi:10.7652/xjtuxb202510018

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Hydrogen Embrittlement Resistance and Hydrogen Barrier Mechanism of Atomically Doped Cr2 O3 Coatings on Heat-Resistant Steel

更新时间：2025-09-28

- Hydrogen Embrittlement Resistance and Hydrogen Barrier Mechanism of Atomically Doped Cr2 O3 Coatings on Heat-Resistant Steel
- Journal of Xi'an Jiaotong University Vol. 59, Issue 10, Pages: 189-199(2025)
- 作者机构：
- 作者简介：
- 基金信息：
- DOI：10.7652/xjtuxb202510018
  CLC： TB37
- Received：22 February 2025，
  
  Published：10 October 2025
- 稿件说明：
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WANG Hao, ZHANG Rongyi, XI Kenan, et al. Hydrogen Embrittlement Resistance and Hydrogen Barrier Mechanism of Atomically Doped Cr2 O3 Coatings on Heat-Resistant Steel[J]. Journal of Xi'an Jiaotong University, 2025, 59(10): 189-199.
DOI：

WANG Hao, ZHANG Rongyi, XI Kenan, et al. Hydrogen Embrittlement Resistance and Hydrogen Barrier Mechanism of Atomically Doped Cr2 O3 Coatings on Heat-Resistant Steel[J]. Journal of Xi'an Jiaotong University, 2025, 59(10): 189-199. DOI： 10.7652/xjtuxb202510018.

摘要

针对高温高压临氢环境中氢脆现象导致的耐热钢性能退化问题，提出一种原子稳定掺杂的Cr

复合抗氢脆涂层，并通过第一性原理方法阐明了该涂层提升其抗氢脆性能与强化阻氢作用的机制。首先，构建Cr

晶格结构，并将Cr原子替换为Al、Mn、Ni、Ti、Y、Si原子；继而，研究了不同原子掺杂对H原子在表面和亚表面的吸附能、H原子在表面吸附的电子性质以及H原子的扩散行为对Cr

薄膜阻氢性能的影响机理。仿真模拟结果表明：Al、Ti、Si原子的掺杂使得H原子的吸附能提高，在表面的吸附难度增加；掺杂后Al、Mn、Ti、Y原子的电负性小于Cr的电负性，可减弱H原子在薄膜表面A位的吸附能；Al、Mn、Ti、Si原子的掺杂使得H原子沿表面向亚表面的扩散能垒提高，H原子从表面向亚表面的扩散行为起到了阻碍作用。该研究揭示了掺杂原子对Cr

涂层抗氢脆作用机制，并提出了提高阻氢性能的原子掺杂策略。

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 Cr

composite anti-hydrogen embrittlement coating and elucidates the mechanism underlying its enhanced hydrogen embrittlement resistance and hydrogen barrier effect using first-principles calculations. First

a Cr

bulk structure is constructed and a Cr atom is then substituted with Al

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 Cr

films are investigated. Simulation results demonstrate that doping with Al

and Si atoms increases the adsorption energy of H atoms

making surface adsorption more difficult. The electronegativity of Al

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

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 Cr

coatings and proposes an atomic doping strategy to improve hydrogen barrier performance.

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references

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