合金元素对α-Fe氢扩散行为影响的第一性原理研究  

Effect of alloy elements on hydrogen diffusion behaviors ofα-Fe investigated by first principles

作　　者：张凤春[1,2] 唐黎明[1] 李元喆 吴沙丽 李春福 文平[2] 罗强[3] ZHANG Feng-Chun;TANG Li-Ming;LI Yuan-Zhe;WU Sha-Li;LI Chun-Fu;WEN Ping;LUO Qiang(School of Materials Engineering,Chengdu Technological University,Chengdu 611730,China;School of Materials Science and Engineering,Southwest Petroleum University,Chengdu 610500,China;School of Science,Southwest Petroleum University,Chengdu 610500,China)

机构地区：[1]成都工业学院材料与环境工程学院,成都611730 [2]西南石油大学材料科学与工程学院,成都610500 [3]西南石油大学理学院,成都610500

出　　处：《原子与分子物理学报》2022年第1期122-129,共8页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅科研基金(17ZB0034)。

摘　　要：本文采用基于密度泛函理论的第一性原理方法,研究了H原子在α-Fe和α-Fe-Me(Me=Cr、Mo、Ni、Cu、Mn)晶胞中的扩散行为,建立了α-Fe和α-Fe-Me中氢扩散系数与温度间的关系表达式,探讨了合金元素Me对α-Fe中H扩散行为的影响作用.研究结果表明:合金原子Me与H原子间存在一定的键合作用,并且这种键合作用主要由Me价电子的d、s轨道与H的1s轨道所贡献;Cr、Ni、Cu、Mn元素将降低H原子扩散激活能,而Mo元素会提高氢扩散激活能,显著降低氢扩散系数,这说明添加适量Mo元素将有利于防止铁素体氢致开裂,这将对抗H_(2)S应力腐蚀新材料的设计提供一定理论依据.The diffusion behaviors of hydrogen atom inα-Fe andα-Fe-Me(Me=Cr,Mo,Ni,Cu,Mn)are studied based on the first principles method of density functional theory(DFT).The relationships between the diffusion coefficient of hydrogen atom and temperature inα-Fe andα-Fe-Me are established.the influences of alloy element Me on hydrogen diffusion behaviors ofα-Fe are disscussed.The results show that there is a certain bond cooperation between alloy atom Me and H atom,and this bond cooperation is mainly contributed by d and s orbitals of Me valence electrons and 1s orbital of H.The elements Cr,Ni,Cu,and Mn will decrease the diffusion activation energy of hydrogen,while the element Mo will increase the diffusion activation energy,and significantly reduces the hydrogen diffusion coefficient,indicating that the appropriate addition of Mo will be beneficial to prevent ferrite hydrogen-induced cracking,which will provide a certain theoretical basis for the design of new materials against H_(2)S stress corrosion.

关 键 词：合金元素 Α-FE 氢扩散 第一性原理 

分 类 号：O469[理学—凝聚态物理]