Abstract
The configuration of multiple hydrogen atoms trapped in a tungsten monovacancy is investigated using first-principles calculations. Unlike previous computational studies, which have reported that hydrogen in bcc metal monovacancies occupies octahedral interstitial sites, it is found that the stable sites shift toward tetrahedral interstitial sites as the number of hydrogen atoms increases. As a result, a maximum of twelve hydrogen atoms can become trapped in a tungsten monovacancy.
- Received 20 May 2010
DOI:https://doi.org/10.1103/PhysRevB.82.184117
©2010 American Physical Society
