Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds
Abstract
Using ab initio density-functional theory approach the electric field gradients (EFGs) and hyperfine magnetic fields (HMFs) for the isostructural C14 Laves-phase compounds HfCr(2), HfFe(2), HfMn(2), ZrCr(2), and ZrMn(2) are calculated and compared with the available experimental data from time differential perturbed angular-correlation (TDPAC) spectroscopy. In addition, supercell calculations of the hyperfine interaction parameters at the nucleus of the substitutional Ta impurity are used to elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr C14 Laves phases and solve the controversy related to the origin of the HMF in the C14 HfFe(2) compound.
Keywords:
ab initio calculations / chromium alloys / density functional theory / hafnium alloys / hyperfine interactions / impurities / iron alloys / manganese alloys / Mossbauer effect / perturbed angular correlation / zirconium alloysSource:
Physical Review B: Condensed Matter and Materials Physics, 2009, 79, 17
DOI: 10.1103/PhysRevB.79.172407
ISSN: 1098-0121
WoS: 000266501100013
Scopus: 2-s2.0-67049087881
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Institution/Community
VinčaTY - JOUR AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. AU - Radaković, Jana AU - Cekić, Božidar Đ. PY - 2009 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3712 AB - Using ab initio density-functional theory approach the electric field gradients (EFGs) and hyperfine magnetic fields (HMFs) for the isostructural C14 Laves-phase compounds HfCr(2), HfFe(2), HfMn(2), ZrCr(2), and ZrMn(2) are calculated and compared with the available experimental data from time differential perturbed angular-correlation (TDPAC) spectroscopy. In addition, supercell calculations of the hyperfine interaction parameters at the nucleus of the substitutional Ta impurity are used to elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr C14 Laves phases and solve the controversy related to the origin of the HMF in the C14 HfFe(2) compound. T2 - Physical Review B: Condensed Matter and Materials Physics T1 - Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds VL - 79 IS - 17 DO - 10.1103/PhysRevB.79.172407 ER -
@article{ author = "Belošević-Čavor, Jelena and Koteski, Vasil J. and Radaković, Jana and Cekić, Božidar Đ.", year = "2009", abstract = "Using ab initio density-functional theory approach the electric field gradients (EFGs) and hyperfine magnetic fields (HMFs) for the isostructural C14 Laves-phase compounds HfCr(2), HfFe(2), HfMn(2), ZrCr(2), and ZrMn(2) are calculated and compared with the available experimental data from time differential perturbed angular-correlation (TDPAC) spectroscopy. In addition, supercell calculations of the hyperfine interaction parameters at the nucleus of the substitutional Ta impurity are used to elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr C14 Laves phases and solve the controversy related to the origin of the HMF in the C14 HfFe(2) compound.", journal = "Physical Review B: Condensed Matter and Materials Physics", title = "Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds", volume = "79", number = "17", doi = "10.1103/PhysRevB.79.172407" }
Belošević-Čavor, J., Koteski, V. J., Radaković, J.,& Cekić, B. Đ.. (2009). Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds. in Physical Review B: Condensed Matter and Materials Physics, 79(17). https://doi.org/10.1103/PhysRevB.79.172407
Belošević-Čavor J, Koteski VJ, Radaković J, Cekić BĐ. Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds. in Physical Review B: Condensed Matter and Materials Physics. 2009;79(17). doi:10.1103/PhysRevB.79.172407 .
Belošević-Čavor, Jelena, Koteski, Vasil J., Radaković, Jana, Cekić, Božidar Đ., "Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds" in Physical Review B: Condensed Matter and Materials Physics, 79, no. 17 (2009), https://doi.org/10.1103/PhysRevB.79.172407 . .
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