Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations
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2019
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© 2019, Springer Nature Switzerland AG
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
Intermetallic compound Zr 7 Ni 10 has been studied by perturbed angular correlation (PAC) spectroscopy to determine the electric field gradient and site occupation of Hf dopant in the compound. A mixture of phase components were found in this sample. The component with V zz = 6.6(1)× 10 21 V/m 2 and η = 0.71(1) at room temperature has been assigned to Zr 7 Ni 10 phase. In this sample, Zr 2 Ni 7 and Zr 8 Ni 21 phases were also found to be present along with Zr 7 Ni 10 . No phase transition is observed in the temperature range 77-1073 K in this sample. The electric field gradient (V zz ) for Zr 7 Ni 10 phase was found to decrease linearly with temperature. The phase components in Zr 7 Ni 10 have been determined also from X-ray powder diffraction (XRD) measurement. Theoretical calculations of EFG have been performed in Ta-doped Zr 7 Ni 10 using all electron full potential (linearized) augmented plane wave [FP-(L)APW] method, within the framework of the density functional theory (DFT) to c...ompare the results with the values obtained from PAC measurements and to know the site preference of 181 Ta probe in the host matrix.
Ključne reči:
Zr7Ni10 intermetallic alloy / Perturbed angular correlation spectroscopy / X-ray diffraction / ab initio calculationsIzvor:
Hyperfine Interactions, 2019, 240, 1, 25-Finansiranje / projekti:
- Department of Atomic Energy, Government of India [12-RD-SIN-5.02-0102]
- Istraživanje intermetalika i poluprovodnika i moguća primena u obnovljivim izvorima energije (RS-171001)
Napomena:
- This article is part of the Topical Collection on Proceedings of the International Conference on Hyperfine Interactions and their Applications (HYPERFINE 2019), Goa, India, 10-15 February 2019
- Erratum: http://dx.doi.org/10.1007/s10751-019-1613-8
- Erratum 2: http://dx.doi.org/10.1007/s10751-019-1644-1
DOI: 10.1007/s10751-019-1568-9
ISSN: 0304-3843; 1572-9540
WoS: 000462006500002
Scopus: 2-s2.0-85063156648
URI
http://link.springer.com/10.1007/s10751-019-1568-9https://vinar.vin.bg.ac.rs/handle/123456789/8104
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Dey, Sourav Kumar AU - Dey, Chandi Charan AU - Saha, Satyajit AU - Banerjee, Debashis AU - Toprek, Dragan PY - 2019 UR - http://link.springer.com/10.1007/s10751-019-1568-9 UR - https://vinar.vin.bg.ac.rs/handle/123456789/8104 AB - Intermetallic compound Zr 7 Ni 10 has been studied by perturbed angular correlation (PAC) spectroscopy to determine the electric field gradient and site occupation of Hf dopant in the compound. A mixture of phase components were found in this sample. The component with V zz = 6.6(1)× 10 21 V/m 2 and η = 0.71(1) at room temperature has been assigned to Zr 7 Ni 10 phase. In this sample, Zr 2 Ni 7 and Zr 8 Ni 21 phases were also found to be present along with Zr 7 Ni 10 . No phase transition is observed in the temperature range 77-1073 K in this sample. The electric field gradient (V zz ) for Zr 7 Ni 10 phase was found to decrease linearly with temperature. The phase components in Zr 7 Ni 10 have been determined also from X-ray powder diffraction (XRD) measurement. Theoretical calculations of EFG have been performed in Ta-doped Zr 7 Ni 10 using all electron full potential (linearized) augmented plane wave [FP-(L)APW] method, within the framework of the density functional theory (DFT) to compare the results with the values obtained from PAC measurements and to know the site preference of 181 Ta probe in the host matrix. T2 - Hyperfine Interactions T1 - Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations VL - 240 IS - 1 SP - 25 DO - 10.1007/s10751-019-1568-9 ER -
@article{ author = "Dey, Sourav Kumar and Dey, Chandi Charan and Saha, Satyajit and Banerjee, Debashis and Toprek, Dragan", year = "2019", abstract = "Intermetallic compound Zr 7 Ni 10 has been studied by perturbed angular correlation (PAC) spectroscopy to determine the electric field gradient and site occupation of Hf dopant in the compound. A mixture of phase components were found in this sample. The component with V zz = 6.6(1)× 10 21 V/m 2 and η = 0.71(1) at room temperature has been assigned to Zr 7 Ni 10 phase. In this sample, Zr 2 Ni 7 and Zr 8 Ni 21 phases were also found to be present along with Zr 7 Ni 10 . No phase transition is observed in the temperature range 77-1073 K in this sample. The electric field gradient (V zz ) for Zr 7 Ni 10 phase was found to decrease linearly with temperature. The phase components in Zr 7 Ni 10 have been determined also from X-ray powder diffraction (XRD) measurement. Theoretical calculations of EFG have been performed in Ta-doped Zr 7 Ni 10 using all electron full potential (linearized) augmented plane wave [FP-(L)APW] method, within the framework of the density functional theory (DFT) to compare the results with the values obtained from PAC measurements and to know the site preference of 181 Ta probe in the host matrix.", journal = "Hyperfine Interactions", title = "Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations", volume = "240", number = "1", pages = "25", doi = "10.1007/s10751-019-1568-9" }
Dey, S. K., Dey, C. C., Saha, S., Banerjee, D.,& Toprek, D.. (2019). Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations. in Hyperfine Interactions, 240(1), 25. https://doi.org/10.1007/s10751-019-1568-9
Dey SK, Dey CC, Saha S, Banerjee D, Toprek D. Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations. in Hyperfine Interactions. 2019;240(1):25. doi:10.1007/s10751-019-1568-9 .
Dey, Sourav Kumar, Dey, Chandi Charan, Saha, Satyajit, Banerjee, Debashis, Toprek, Dragan, "Local structure study of 181Hf dopants in Zr7Ni10 by perturbed angular correlation spectroscopy and first principles calculations" in Hyperfine Interactions, 240, no. 1 (2019):25, https://doi.org/10.1007/s10751-019-1568-9 . .