Stability, magnetic properties, electric field gradients and hyperfine fields of YCo(5)Hx 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 alpha - GT beta 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 corr...esponding theoretical and experimental values obtained in earlier studies. (C) 2017 Elsevier B.V. All rights reserved.
TY - JOUR
AU - Radaković, Jana
AU - Batalović, Katarina
AU - Umićević, Ana
AU - Miletic, G. I.
PY - 2017
UR - https://vinar.vin.bg.ac.rs/handle/123456789/1772
AB - Stability, magnetic properties, electric field gradients and hyperfine fields of YCo(5)Hx 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 alpha - GT beta 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. (C) 2017 Elsevier B.V. All rights reserved.
T2 - Journal of Alloys and Compounds
T1 - Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5
VL - 726
SP - 1085
EP - 1091
DO - 10.1016/j.jallcom.2017.08.056
ER -
@article{
author = "Radaković, Jana and Batalović, Katarina and Umićević, Ana and Miletic, G. I.",
year = "2017",
abstract = "Stability, magnetic properties, electric field gradients and hyperfine fields of YCo(5)Hx 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 alpha - GT beta 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. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Journal of Alloys and Compounds",
title = "Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5",
volume = "726",
pages = "1085-1091",
doi = "10.1016/j.jallcom.2017.08.056"
}
Radaković, J., Batalović, K., Umićević, A.,& Miletic, G. I.. (2017). Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5. in Journal of Alloys and Compounds, 726, 1085-1091.
https://doi.org/10.1016/j.jallcom.2017.08.056
Radaković J, Batalović K, Umićević A, Miletic GI. Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5. in Journal of Alloys and Compounds. 2017;726:1085-1091.
doi:10.1016/j.jallcom.2017.08.056 .
Radaković, Jana, Batalović, Katarina, Umićević, Ana, Miletic, G. I., "Theoretical investigation of interaction of hydrogen and intermetallic compound YCo5" in Journal of Alloys and Compounds, 726 (2017):1085-1091,
https://doi.org/10.1016/j.jallcom.2017.08.056 . .
