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,wh...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.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 51101135)
文摘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.
