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_(2)O_(3)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_(2)O_(3)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_(2)O_(3)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_(2)O_(3)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。
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_(2)O_(3) 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_(2)O_(3) bulk structure is constructed and a Cr atom is 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 Cr_(2)O_(3) 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 Cr_(2)O_(3) coatings and proposes an atomic doping strategy to improve hydrogen barrier performance.
作者
王浩
张镕驿
席柯楠
吕友军
WANG Hao;ZHANG Rongyi;XI Kenan;L Youjun(State Key Laboratory of Multiphase Flow in Power Engineering,Xi’an Jiaotong University,Xi’an 710049,China;Xi’an Shaangu Power Co.,Ltd.,Xi’an,710075,China;Northwest Institute of Nuclear Technology,Xi’an,710024,China)
出处
《西安交通大学学报》
北大核心
2025年第10期189-199,共11页
Journal of Xi'an Jiaotong University
基金
国家重点研发计划资助项目(2020YFA0714400)
中国博士后科学基金资助项目(BX20230293)
陕西省自然科学基础研究计划资助项目(2024JC-YBQN-0408)。
关键词
第一性原理
阻氢
涂层
原子掺杂
抗氢脆
first principles
hydrogen barrier
composite coating
atomic doping
hydrogen embrittlement resistance
