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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Nov 23 2010|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics