Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1559681 | Computational Condensed Matter | 2015 | 8 Pages |
Abstract
Using a first-principles method, we present the effect of the alloying element Ti on the behaviors of He in vanadium. Away from Ti atom, He migrates from one tetrahedral site to another with a barrier of 0.06 eV. When He moves towards the Ti, its energy barrier increases to â¼0.19 eV. With the presence of Ti in vacancy vicinity, the binding energies of He to Henâ1-vacancy cluster decrease compared with that in pure vanadium, indicating that the alloying element Ti can diminish the binding of He with vacancy in vanadium. This confirms that the He retention in vanadium can be suppressed by doping Ti in experiments. All the interactions between a tetrahedral He and Henâ1-vacancym (n/m = 1, 2, 3, 4) cluster are attractive in the vicinity of Ti. For a given value of m/n, the He binding energies to the cluster decreases/increases with the increasing number of He/vacancies.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Juan Hua, Yue-Lin Liu, Heng-Shuai Li, Ming-Wen Zhao, Xiang-Dong Liu,