Ministry of Education, Science and Technological Development of the Republic of Serbia through the Agreement with Vinča Institute of Nuclear Sciences

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Ministry of Education, Science and Technological Development of the Republic of Serbia through the Agreement with Vinča Institute of Nuclear Sciences

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Publications

Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants

Kapidžić, Ana; Belošević-Čavor, Jelena; Koteski, Vasil J.

(2022) 

TY  - JOUR
AU  - Kapidžić, Ana
AU  - Belošević-Čavor, Jelena
AU  - Koteski, Vasil J.
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10205
AB  - By means of a density functional theory (DFT) based augmented plane waves plus local orbitals (APW ​+ ​lo) method, we study the electric field gradients (EFG) in Ta and Cd-doped Zr–Al intermetallics. Comparing the obtained results with the experimental data obtained from the perturbed angular correlation (PAC) measurements, we conclude that Ta atoms always replace Zr in all the investigated compounds. Our results confirmed the previous experimental assumption that Cd substitutes exclusively for Al in ZrAl3 and Zr2Al3. In the case of Zr2Al our calculations suggest that Cd can probably substitute on both Zr and Al lattice sites, while in Zr3Al, it is most likely to occupy Al position. The effects of the distance between the impurity atoms in the supercells and the deviation of the c/a ratio are also discussed.
T2  - Journal of Solid State Chemistry
T2  - Journal of Solid State ChemistryJournal of Solid State Chemistry
T1  - Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants
VL  - 310
SP  - 123042
DO  - 10.1016/j.jssc.2022.123042
ER  - 
@article{
author = "Kapidžić, Ana and Belošević-Čavor, Jelena and Koteski, Vasil J.",
year = "2022",
abstract = "By means of a density functional theory (DFT) based augmented plane waves plus local orbitals (APW ​+ ​lo) method, we study the electric field gradients (EFG) in Ta and Cd-doped Zr–Al intermetallics. Comparing the obtained results with the experimental data obtained from the perturbed angular correlation (PAC) measurements, we conclude that Ta atoms always replace Zr in all the investigated compounds. Our results confirmed the previous experimental assumption that Cd substitutes exclusively for Al in ZrAl3 and Zr2Al3. In the case of Zr2Al our calculations suggest that Cd can probably substitute on both Zr and Al lattice sites, while in Zr3Al, it is most likely to occupy Al position. The effects of the distance between the impurity atoms in the supercells and the deviation of the c/a ratio are also discussed.",
journal = "Journal of Solid State Chemistry, Journal of Solid State ChemistryJournal of Solid State Chemistry",
title = "Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants",
volume = "310",
pages = "123042",
doi = "10.1016/j.jssc.2022.123042"
}
Kapidžić, A., Belošević-Čavor, J.,& Koteski, V. J.. (2022). Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants. in Journal of Solid State Chemistry, 310, 123042.
https://doi.org/10.1016/j.jssc.2022.123042
Kapidžić A, Belošević-Čavor J, Koteski VJ. Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants. in Journal of Solid State Chemistry. 2022;310:123042.
doi:10.1016/j.jssc.2022.123042 .
Kapidžić, Ana, Belošević-Čavor, Jelena, Koteski, Vasil J., "Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants" in Journal of Solid State Chemistry, 310 (2022):123042,
https://doi.org/10.1016/j.jssc.2022.123042 . .