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论文类型： 期刊论文

发表时间： 2012-10-01

发表刊物： JOURNAL OF NUCLEAR MATERIALS

收录刊物： SCIE、EI、Scopus

卷号： 429

期号： 1-3

页面范围： 216-220

ISSN号： 0022-3115

摘要： First-principles calculations were performed to illustrate the trapping mechanism of multiple hydrogen atoms in a monovacancy of vanadium solid in terms of the stability of hydrogen-vacancy (mH-VA) complexes and H-H interactions. The preferential site for single H is not vacancy center but close to octahedral interstitial site with solution energy of -0.67 eV. Lower electron density in the presence of vacancy explains why H impurities can be easily trapped at vacancy. Among the possible mH-VA complexes, the 2H-VA conjuration is the most stable complex energetically. According to computed trapping energies, up to six H atoms can be trapped in one monovacancy inside vanadium solid. We also found that H-2 molecule is extremely difficult to survive in a small vacancy complex. The present results provide an elementary picture of the H trapping mechanism as well as H bubble formation in vanadium solid. (C) 2012 Elsevier B.V. All rights reserved.