RAO Jian-Ping1, OUYANG Chu-Ying2**, LEI Min-Sheng2, JIANG Feng-Yi1
1Institute of Materials Science and Engineering, Nanchang University, Nanchang 330029 2Department of Physics, Jiangxi Normal University, Nanchang 330022
Vacancy and H Interactions in Nb
RAO Jian-Ping1, OUYANG Chu-Ying2**, LEI Min-Sheng2, JIANG Feng-Yi1
1Institute of Materials Science and Engineering, Nanchang University, Nanchang 330029 2Department of Physics, Jiangxi Normal University, Nanchang 330022
摘要The vacancy and H interactions in bcc Nb are important due to their implication in understanding of the H induced damage of Nb metallic membrane used in H2 separation and purification application. Using density functional theory, the vacancy formation energy and vacancy (Vac)−H interaction energies are calculated. The results show that vacancies have a strong trapping effect on H atoms, which lowers the formation energy of Vac-nH clusters substantially. The concentration of Vac−nH clusters is evaluated using a statistical model and the dependence of the concentration on the H−to-M ratio is obtained. It is shown that the concentration of the Vac-nH clusters can be as high as 10−3 at 573 K, i.e. one Vac-nH cluster per 1000 atoms, in good agreement with the experimental observations.
Abstract：The vacancy and H interactions in bcc Nb are important due to their implication in understanding of the H induced damage of Nb metallic membrane used in H2 separation and purification application. Using density functional theory, the vacancy formation energy and vacancy (Vac)−H interaction energies are calculated. The results show that vacancies have a strong trapping effect on H atoms, which lowers the formation energy of Vac-nH clusters substantially. The concentration of Vac−nH clusters is evaluated using a statistical model and the dependence of the concentration on the H−to-M ratio is obtained. It is shown that the concentration of the Vac-nH clusters can be as high as 10−3 at 573 K, i.e. one Vac-nH cluster per 1000 atoms, in good agreement with the experimental observations.
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