Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study
Апстракт
By means of a density functional theory approach, we studied the electric field gradients (EFG) in Ta and Cd-doped Ti-Pd intermetallics. Our results confirmed the previous experimental findings that the TiPd2 low-temperature structure is orthorhombic and established that Ta substitutes for Ti in this structure. The temperature increase above 650 K changes the Ta impurity position in the lattice. Similar changes for the Cd doped system were not confirmed, as Cd is most likely to occupy Pd lattice sites in both low and high-temperature phases. In the case of TiPd, our calculations suggested that Ta substitutes for Ti in the low-temperature phase, while Cd probably can substitute on both Ti and Pd crystallographic sites. (C) 2012 Elsevier Ltd. All rights reserved.
Кључне речи:
Memory shape alloy / Electric field gradient / Density functional calculationИзвор:
Solid State Communications, 2012, 152, 12, 1072-1075Финансирање / пројекти:
- Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (RS-MESTD-Basic Research (BR or ON)-171001)
DOI: 10.1016/j.ssc.2012.03.039
ISSN: 0038-1098
WoS: 000304795500021
Scopus: 2-s2.0-84860723118
Колекције
Институција/група
VinčaTY - JOUR AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. AU - Radaković, Jana PY - 2012 UR - https://vinar.vin.bg.ac.rs/handle/123456789/4872 AB - By means of a density functional theory approach, we studied the electric field gradients (EFG) in Ta and Cd-doped Ti-Pd intermetallics. Our results confirmed the previous experimental findings that the TiPd2 low-temperature structure is orthorhombic and established that Ta substitutes for Ti in this structure. The temperature increase above 650 K changes the Ta impurity position in the lattice. Similar changes for the Cd doped system were not confirmed, as Cd is most likely to occupy Pd lattice sites in both low and high-temperature phases. In the case of TiPd, our calculations suggested that Ta substitutes for Ti in the low-temperature phase, while Cd probably can substitute on both Ti and Pd crystallographic sites. (C) 2012 Elsevier Ltd. All rights reserved. T2 - Solid State Communications T1 - Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study VL - 152 IS - 12 SP - 1072 EP - 1075 DO - 10.1016/j.ssc.2012.03.039 ER -
@article{ author = "Belošević-Čavor, Jelena and Koteski, Vasil J. and Radaković, Jana", year = "2012", abstract = "By means of a density functional theory approach, we studied the electric field gradients (EFG) in Ta and Cd-doped Ti-Pd intermetallics. Our results confirmed the previous experimental findings that the TiPd2 low-temperature structure is orthorhombic and established that Ta substitutes for Ti in this structure. The temperature increase above 650 K changes the Ta impurity position in the lattice. Similar changes for the Cd doped system were not confirmed, as Cd is most likely to occupy Pd lattice sites in both low and high-temperature phases. In the case of TiPd, our calculations suggested that Ta substitutes for Ti in the low-temperature phase, while Cd probably can substitute on both Ti and Pd crystallographic sites. (C) 2012 Elsevier Ltd. All rights reserved.", journal = "Solid State Communications", title = "Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study", volume = "152", number = "12", pages = "1072-1075", doi = "10.1016/j.ssc.2012.03.039" }
Belošević-Čavor, J., Koteski, V. J.,& Radaković, J.. (2012). Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study. in Solid State Communications, 152(12), 1072-1075. https://doi.org/10.1016/j.ssc.2012.03.039
Belošević-Čavor J, Koteski VJ, Radaković J. Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study. in Solid State Communications. 2012;152(12):1072-1075. doi:10.1016/j.ssc.2012.03.039 .
Belošević-Čavor, Jelena, Koteski, Vasil J., Radaković, Jana, "Structure identification and site preference of Ta and Cd in Ti-Pd alloys: A first-principle study" in Solid State Communications, 152, no. 12 (2012):1072-1075, https://doi.org/10.1016/j.ssc.2012.03.039 . .