文献类型：期刊文献

英文题名：A first principles study on H-atom interaction with bcc metals

作者：Fu, Yang[1];Li, Tong[1];Yan, Ya-Bin[1];Wang, Xiao-Yuan[1];Zhu, Ming-Liang[1];Xuan, Fu-Zhen[1]

机构：[1]East China Univ Sci & Technol, Sch Mech & Power Engn, Key Lab Pressure Syst & Safety, Minist Educ, Shanghai 200237, Peoples R China

年份：2023

卷号：48

期号：26

起止页码：9911

外文期刊名：INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

收录：;EI(收录号：20225313324167);WOS:【SCI-EXPANDED(收录号:WOS:000948988800001)】；

基金：Funding Supported by National Natural Science Foundation of China (Grant No. 51922041, 51835003) .

语种：英文

外文关键词：Density functional theory; First principles study; Hydrogen embrittlement; Hydrogen diffusion; Cr-Mo steels

摘要：Solute hydrogen trapping has long been proposed as one of the mechanisms for hydrogen embrittlement in steel. It has been reported that the maximum hydrogen trapping energy of metallic solutes ranged from-0.7 eV to-0.9 eV. In this work, the mechanism of metal-H interaction in Cr-Mo steels was investigated with first principles calculations by modelling the binary alloy Fe-X (X = C, Si, Mn, Cr, Mo) system with reference to the chemical composition of Cr-Mo steels. The formation of hydrogen bonds in the case of H atoms located at different sites in Fe-X crystals was analyzed. Results indicated that various atomic doping had different roles in hydrogen effect in the steel, with C, Si and Mo doping making the solid solution of hydrogen in Fe crystals easier, while Mn and Cr doping was rather more difficult. In Fe-Mn and Fe-Cr crystals, the repulsion between Fe lattices was insignificant when H atoms were located in tetrahedral sites, which considerably reduced the binding energy in the crystal. When H atoms were dissolved into the crystal, the interatomic bonding interactions in Fe-X crystals were weakened, resulting in higher charge density fluctuations. The current work extends the understanding of H-atom diffusion and migration in steel from the microscopic scale to the atomic and electronic scales, which underpins the physics for tailoring chemical elements of bcc metals towards higher resistance to hydrogen embrittlement.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.