Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5

Radaković, Jana; Batalović, Katarina; Umićević, Ana; Miletić, Goran I. (2017) Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5. Journal of Alloys and Compounds, 726 . pp. 1085-1091. ISSN 0925-8388

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Abstract

Stability, magnetic properties, electric field gradients and hyperfine fields of YCo5Hx compounds were investigated by using DFT based calculations. Two computational approaches were employed employed in the study-ultrasoft pseudopotentials with plane waves and all-electron FP(L)APW + lo method. It was found that H atoms prefer off-centered or centered octahedral sites. Enthalpies of formation for α→β transition were calculated. Satisfactory agreement was found between theoretical results and previous experimental value of the enthalpy of formation. It was also found that inclusion of spin-polarization reduces stability of the hydrides. Comparison of theoretical and experimental spin magnetic moments of different YCo5Hx compounds resulted in a reasonable agreement betwen present theoretical results and previous experimental and theoretical data. Magnetocrystalline anisotropy energy (MAE) was calculated for intermetallic compound YCo5. Reasonable agreement was found between MAE obtained in the present study and the corresponding theoretical and experimental values obtained in earlier studies.

Item Type:

Article

Uncontrolled Keywords:

DFT calculations; intermetallics; metal hydrides; enthalpy; electronic properties; magnetism A. intermetallics; A. metal hydrides; A. magnetically ordered materials; C. electronic band structure; C. electronic properties; C. enthalpy

Subjects:

NATURAL SCIENCES > Chemistry > Theoretical Chemistry
NATURAL SCIENCES > Chemistry > Inorganic Chemistry

Divisions:

Division of Materials Chemistry

Projects: