作者
Tatiana Seletskaia, Yuri Osetsky, Roger E Stoller, George Malcolm Stocks
发表日期
2008/10/6
期刊
Physical Review B
卷号
78
期号
13
页码范围
134103
出版商
American Physical Society
简介
Helium defect properties in V, Nb, Ta, Mo, and W were studied using first-principles electronic structure calculations. The most stable position for the He in all bcc metals is a substitutional site; the tetrahedral interstitial position is more favorable than the octahedral position. The formation energy of He substitutional defect is nearly the same for all the metals, while the formation energy of He interstitial defect strongly depends on the electronic structure of the host and insignificantly on its atomic size. The obtained He formation energies were used to calculate He binding energy to the vacancy. For V, Nb, and Ta He-vacancy binding energy is about one-half of the vacancy formation energy; for Mo and W it is about 40% higher than the vacancy formation energy. Both pair potentials and effective-medium theory fall to reproduce the preference order or the relationship between the formation energies. Calculated He …
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