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Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5

Stability, magnetic properties, electric field gradients and hyperfine fields of YCo5Hx compounds were investigated by using DFT based calculations. Two computational approaches were 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. Inclusion of zero-point correction reduces agreement between theoretical values of enthalpy of formation obtained from spin-polarized calculations and experimental value. Comparison of theoretical and experimental spin magnetic moments of different YCo5Hx compounds resulted in a reasonable agreement between 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.

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

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