TY - JOUR
T1 - Trapping of multiple hydrogen atoms in a tungsten monovacancy from first principles
AU - Ohsawa, Kazuhito
AU - Goto, Junya
AU - Yamakami, Masahiro
AU - Yamaguchi, Masatake
AU - Yagi, Masatoshi
PY - 2010/11/23
Y1 - 2010/11/23
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.82.184117
DO - 10.1103/PhysRevB.82.184117
M3 - Article
AN - SCOPUS:78649687914
VL - 82
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 18
M1 - 184117
ER -