Open AccessFirst-principles calculation for elastic constantsof α-ScDx(D=H, He)
Author(s) -
Fan Kai-Min,
Li Yang,
Shuming Peng,
Xinggui Long,
Zhen Wu,
Xihong Zu
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.076201
Subject(s) - scandium , helium , hydrogen , materials science , thermodynamics , metal , atomic physics , chemistry , physics , metallurgy , quantum mechanics
The elastic constants of α-ScH x (x=0, 1/4, 1/8, 1/32) and α-ScHe x (x=0, 1/4, 1/8, 1/32) are studied by the first-principles method. It is found that the addition of hydrogen to the scandium has an effect greatly different from the addition of helium to this rare-earth metal. The elastic constants of the α-ScH x system almost increase with hydrogen concentration increasing, which is in agreement with the experimental observation. Whereas, in the case of α-ScHe x system, the elastic constants almost decrease with the increase of helium concentration.