Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8153153 | Journal of Magnetism and Magnetic Materials | 2018 | 8 Pages |
Abstract
The stability of binary intermetallic Laves phase YFe2 and its hydride YFe2Hx (xâ¯=â¯0-5) are studied using first-principles calculation. Accompanied with the analysis of the hydrogen binding energy and the formation enthalpy in various interstitial sites in YFe2Hx, a transition of the stability from cubic to orthorhombic phase is found when hydrogen concentration increases to 1.5H/f.u. It is found that the hydrogen binding energy is very sensitive to the magnetic property of neighboring atoms. To get a further insight of the transition, we take into account external strains, as well as chemical substitution at Y site. It turns out that the transition point can be tuned by strain and chemical bonding.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Shu-Rong Yuan, Liuzhang Ouyang, Min Zhu, Yu-Jun Zhao,