摘要
采用基于密度泛函理论的第一性原理方法,计算氢原子在Zr(Cr,Fe)2(Fe/Cr=1∶7)晶体中的稳定间隙形成能.采用基于过渡态搜索理论的CI-NEB(climbing image nudged elastic band)方法预测氢原子在该晶体中的扩散路径及扩散势垒.研究结果表明,间隙氢原子在Zr(Cr,Fe)2(Fe/Cr=1∶7)晶体中存在7种四面体间隙位(分别定义为ABCDEFG),7个间隙位均可稳定占据,其中G位点系统最稳定;最可能的扩散路径为B→C→D→E→F→G.
The formation energies of hydrogen interstitial in stable positions in Zr(Cr,Fe)2(Fe/Cr=1∶7)crystals is evaluated with first-principles calculations based on density functional theory.The climb image nudged elastic band(CI-NEB)method is used to search the diffusion paths and energies.The results show that there are 7 kinds of tetrahedral interstitial sites in Zr(Cr,Fe)2 second phase crystals,and the interstitial hydrogen is stable in the 7 sites(all of them are defined as ABCDEFG),and the G site is the most stable for hydrogen to occupy.The most likely diffusion path is B→C→D→E→F→G.
作者
杨云龙
王登京
YANG Yunlong;WANG Dengjing(Department of Applied Physics,Wuhan University of Science and Technology,Wuhan 430081,China)
出处
《湖北大学学报（自然科学版）》
CAS
2020年第2期192-196,共5页
Journal of Hubei University：Natural Science
关键词
第一性原理
Zr(Cr
Fe)2晶体
间隙
形成能
扩散
first-principles
Zr(Cr
Fe)2 second phase crystals
interstitial
formation energies
diffusion
