| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Vacancy and H Interactions in Nb |
| RAO Jian-Ping1, OUYANG Chu-Ying2**, LEI Min-Sheng2, JIANG Feng-Yi1
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1Institute of Materials Science and Engineering, Nanchang University, Nanchang 330029
2Department of Physics, Jiangxi Normal University, Nanchang 330022
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| Cite this article: |
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RAO Jian-Ping, OUYANG Chu-Ying, LEI Min-Sheng et al 2011 Chin. Phys. Lett. 28 127101 |
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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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| Keywords:
71.55.Ak
61.72.J-
64.75.Op
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Received: 01 August 2011
Published: 29 November 2011
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| PACS: |
71.55.Ak
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(Metals, semimetals, and alloys)
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61.72.J-
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(Point defects and defect clusters)
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64.75.Op
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(Phase separation and segregation in alloying)
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