Hydrogen occupancy in the RNi{sub 4}Mg (R=Y, La, Ce, and Nd) intermetallic compounds and hydrides

Journal Article · Thu Oct 15 00:00:00 EDT 2009 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.80.165118· OSTI ID:21287091

Hahn-Herrera, Otto; Orgaz, Emilio ^[1]; Aburto, Andrea ^[2]

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1. Departamento de Fisica y Quimica Teorica, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, 04510 Mexico, Distrito Federal (Mexico)
2. Departamento de Fisica, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, 04510 Mexico, Distrito Federal (Mexico)

We have investigated the effect of hydrogen on the electronic strtucture of the RNi{sub 4}Mg (R=Y, La, Ce, Pr, and Nd) intermetallics. By means of a two-step approach, the projected plane-wave and linearized plane-waves methods, we studied the hydrogen-insertion energetics on the intermetallic matrix and the H-vacancy formation in the hydride compound. We found that particular interstitial sites in the intermetallics are suitable to allocate hydrogen and form a solid solution. The effect of these interstitials on the electronic structure is discussed. In the other hand, the hydrogen-occupied sites in the hydride are found to be energetically equivalent.

• OSTI ID: 21287091
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 80, Issue 16; Other Information: DOI: 10.1103/PhysRevB.80.165118; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CERIUM ALLOYS
CRYSTALS
ELECTRONIC STRUCTURE
HYDRIDES
HYDROGEN
INTERMETALLIC COMPOUNDS
INTERSTITIALS
LANTHANUM ALLOYS
MAGNESIUM ALLOYS
MATRIX MATERIALS
NEODYMIUM ALLOYS
NICKEL ALLOYS
PRASEODYMIUM ALLOYS
SOLID SOLUTIONS
VACANCIES
WAVE PROPAGATION
YTTRIUM ALLOYS