Diffusion behaviors of hydrogen isotopes in niobium from first-principles  

作　　者：LU Wei GAO AnYuan LIU YueLin DAI ZhenHong 

机构地区：[1]Department of Physics,Yantai University,Yantai 264005,China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2012年第12期2378-2382,共5页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 51101135)

摘　　要：We investigate diffusion behaviors of hydrogen(H),deuterium(D),and tritium(T) in bulk niobium(Nb) using first-principles method.The diffusion energy barrier with quantum-correction has been calculated to be 0.12 eV,which is in good agreement with the experimental value of ～0.106 eV.According to diffusion theory presented by Wert and Zener,the diffusion pre-exponential factors of H,D,and T are shown to be 7.74×10-8m 2 s-1,5.47×10-8 m 2 s-1 and 4.48×10-8 m 2 s-1,respectively.These results are also in quantitative agreement with the corresponding experimental values.We investigate diffusion behaviors of hydrogen（H）,deuterium（D）,and tritium（T） in bulk niobium（Nb） using first-principles method.The diffusion energy barrier with quantum-correction has been calculated to be 0.12 eV,which is in good agreement with the experimental value of ～0.106 eV.According to diffusion theory presented by Wert and Zener,the diffusion pre-exponential factors of H,D,and T are shown to be 7.74×10-8m 2 s-1,5.47×10-8 m 2 s-1 and 4.48×10-8 m 2 s-1,respectively.These results are also in quantitative agreement with the corresponding experimental values.

关 键 词：NIOBIUM hydrogen isotopes DIFFUSION FIRST-PRINCIPLES 

分 类 号：TN37[电子电信—物理电子学] P618.51[天文地球—矿床学]