Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory
Само за регистроване кориснике
2017
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr8Ni21 and Hf8Ni21 by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using Hf-181 probe, two non-equivalent Zr/Hf sites have been observed in both Zr8Ni21 and Hf8Ni21 compounds. From present PAC measurements in Zr8Ni21, a component due to the production of Zr7Ni10 by eutectic reaction from the liquid metals is also observed. The phase Zr7Ni10, however, is not found from the XRD measurement. In Zr8Ni21, while the results do not change appreciably up to 973 K exhibit drastic changes at 1073 K. In Hf8Ni21, similar results for the two non-equivalent sites have been found but site fractions are in reverse order. In this alloy, a different contaminating phase, possibly due to HfNi3, has been found from PAC measurem...ents but is not found from XRD measurement. Density functional theory (DFT) based calculations of electric field gradient (EFG) and asymmetry parameter (eta) at the sites of Ta-181 probe nucleus allowed us to assign the observed EFG fractions to the various lattice sites in (Zr/Hf)(8)Ni-21 compounds. (C) 2017 Elsevier Ltd. All rights reserved.
Кључне речи:
Intermetallics (miscellaneous) / Density functional theory / Mechanical alloying / Site occupancy / ab initio calculations / Hydrogen storageИзвор:
Intermetallics, 2017, 84, 112-120Финансирање / пројекти:
- Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (RS-MESTD-Basic Research (BR or ON)-171001)
- Department of Atomic Energy, Government of India [12-RD-SIN-5.02-0102]
DOI: 10.1016/j.intermet.2016.12.023
ISSN: 0966-9795; 1879-0216
WoS: 000399380300014
Scopus: 2-s2.0-85009761488
Колекције
Институција/група
VinčaTY - JOUR AU - Dey, Sandhya K. AU - Dey, Chandi Charan AU - Saha, Saibal AU - Belošević-Čavor, Jelena PY - 2017 UR - https://vinar.vin.bg.ac.rs/handle/123456789/1511 AB - Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr8Ni21 and Hf8Ni21 by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using Hf-181 probe, two non-equivalent Zr/Hf sites have been observed in both Zr8Ni21 and Hf8Ni21 compounds. From present PAC measurements in Zr8Ni21, a component due to the production of Zr7Ni10 by eutectic reaction from the liquid metals is also observed. The phase Zr7Ni10, however, is not found from the XRD measurement. In Zr8Ni21, while the results do not change appreciably up to 973 K exhibit drastic changes at 1073 K. In Hf8Ni21, similar results for the two non-equivalent sites have been found but site fractions are in reverse order. In this alloy, a different contaminating phase, possibly due to HfNi3, has been found from PAC measurements but is not found from XRD measurement. Density functional theory (DFT) based calculations of electric field gradient (EFG) and asymmetry parameter (eta) at the sites of Ta-181 probe nucleus allowed us to assign the observed EFG fractions to the various lattice sites in (Zr/Hf)(8)Ni-21 compounds. (C) 2017 Elsevier Ltd. All rights reserved. T2 - Intermetallics T1 - Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory VL - 84 SP - 112 EP - 120 DO - 10.1016/j.intermet.2016.12.023 ER -
@article{ author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Belošević-Čavor, Jelena", year = "2017", abstract = "Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr8Ni21 and Hf8Ni21 by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using Hf-181 probe, two non-equivalent Zr/Hf sites have been observed in both Zr8Ni21 and Hf8Ni21 compounds. From present PAC measurements in Zr8Ni21, a component due to the production of Zr7Ni10 by eutectic reaction from the liquid metals is also observed. The phase Zr7Ni10, however, is not found from the XRD measurement. In Zr8Ni21, while the results do not change appreciably up to 973 K exhibit drastic changes at 1073 K. In Hf8Ni21, similar results for the two non-equivalent sites have been found but site fractions are in reverse order. In this alloy, a different contaminating phase, possibly due to HfNi3, has been found from PAC measurements but is not found from XRD measurement. Density functional theory (DFT) based calculations of electric field gradient (EFG) and asymmetry parameter (eta) at the sites of Ta-181 probe nucleus allowed us to assign the observed EFG fractions to the various lattice sites in (Zr/Hf)(8)Ni-21 compounds. (C) 2017 Elsevier Ltd. All rights reserved.", journal = "Intermetallics", title = "Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory", volume = "84", pages = "112-120", doi = "10.1016/j.intermet.2016.12.023" }
Dey, S. K., Dey, C. C., Saha, S.,& Belošević-Čavor, J.. (2017). Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory. in Intermetallics, 84, 112-120. https://doi.org/10.1016/j.intermet.2016.12.023
Dey SK, Dey CC, Saha S, Belošević-Čavor J. Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory. in Intermetallics. 2017;84:112-120. doi:10.1016/j.intermet.2016.12.023 .
Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Belošević-Čavor, Jelena, "Electric field gradients in Zr8Ni21 and Hf8Ni21 intermetallic compounds; results from perturbed angular correlation measurements and first-principles density functional theory" in Intermetallics, 84 (2017):112-120, https://doi.org/10.1016/j.intermet.2016.12.023 . .