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- W2004397316 abstract "With a first-principles method based on density functional theory, the effect of the alloying element titanium ( Ti ) on the thermodynamic stability and electronic structure of hydrogen ( H ) in pure vanadium ( V ) is investigated. The interactions between H and the vacancy and the defect solution energies in a dilute V – Ti binary alloy are calculated. The results show that: (i) a single H atom prefers to reside in a tetrahedral interstitial site in dilute V – Ti binary alloy systems; (ii) H atoms tend to bond at the vacancy sites; a mono-vacancy is shown to be capable of trapping three H atoms; and (iii) the presence of Ti in pure V can increase the H trapping energy and reduce the H trapping capability of the vacancy defects. This indicates that doping with Ti to form dilute V – Ti binary alloys can inhibit the solution for H , and thus suppress the retention of H . These results provide useful insight into V -based alloys as a candidate structural material in fusion reactors." @default.
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- W2004397316 date "2014-11-20" @default.
- W2004397316 modified "2023-09-27" @default.
- W2004397316 title "Effect of the alloying element titanium on the stability and trapping of hydrogen in pure vanadium: A first-principles study" @default.
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- W2004397316 doi "https://doi.org/10.1142/s0217979214502075" @default.
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