Abdullah ALKhamees, Hong-Bo Zhou, Yue-Lin Liu
Jun 1, 2013
Citations
0
Influential Citations
14
Citations
Journal
Journal of Nuclear Materials
Abstract
Abstract We have investigated the interaction between oxygen (O) and vacancy in tungsten (W) using a first-principles simulation method. We show that a single O atom prefers to occupy a site of ∼1.28 A off the vacancy center close to an octahedral interstitial site in W with a trapping energy of −3.05 eV. Multi O atoms in W exhibit a repulsive interaction at the vacancy, and a mono-vacancy can hold six and three O atoms via the “ simultaneous way” and the “ sequential way” , respectively, without formation of the O 2 or O 3 molecule. We demonstrate that the stronger W–O bonds form when the O atoms segregate into the vacancy which is similar to the WO 3 compound. All these results suggest the strong vacancy trapping characteristic of O in W.