Zirconium aluminides studied with first principles calculations: Hyperfine interactions and site preference of dopants
Само за регистроване кориснике
2022
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
First principles calculations / Hyperfine interactions / Impurity atoms / Zirconium aluminidesИзвор:
Journal of Solid State Chemistry, 2022, 310, 123042-Финансирање / пројекти:
- Ministry of Education, Science and Technological Development of the Republic of Serbia through the Agreement with Vinča Institute of Nuclear Sciences
DOI: 10.1016/j.jssc.2022.123042
ISSN: 0022-4596
WoS: 00078027050000
Scopus: 2-s2.0-85125912714
Институција/група
VinčaTY - 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 . .