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Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations

Authorized Users Only
2019
Authors
Dey, Sandhya K.
Dey, Chandi Charan
Saha, Saibal
Bhattacharjee, G.
Belošević-Čavor, Jelena
Toprek, Dragan
Article (Published version)
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© 2018 Elsevier Inc
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Abstract
Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.
Keywords:
Intermetallics / Hydrogen absorbing materials / Perturbed angular correlation / Phase stability / Site occupancy / Density functional theory
Source:
Journal of Solid State Chemistry, 2019, 269, 476-485
Funding / projects:
  • Investigation of intermetallics and semiconductors and possible application in renewable energy sources (RS-171001)
  • Department of Atomic Energy (DAE), Government of India (12-R&D-SIN-5.02-0102)
Note:
  • Preprint version of the article available at http://vinar.vin.bg.ac.rs/123456789/7939 under Creative Commons -Attribution-NonCommercial-NoDerivatives license.

DOI: 10.1016/j.jssc.2018.10.001

ISSN: 0022-4596

WoS: 000452936800066

Scopus: 2-s2.0-85055484497
[ Google Scholar ]
1
1
URI
https://vinar.vin.bg.ac.rs/handle/123456789/7937
Collections
  • Radovi istraživača
Institution/Community
Vinča
TY  - JOUR
AU  - Dey, Sandhya K.
AU  - Dey, Chandi Charan
AU  - Saha, Saibal
AU  - Bhattacharjee, G.
AU  - Belošević-Čavor, Jelena
AU  - Toprek, Dragan
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7937
AB  - Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.
T2  - Journal of Solid State Chemistry
T1  - Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations
VL  - 269
SP  - 476
EP  - 485
DO  - 10.1016/j.jssc.2018.10.001
ER  - 
@article{
author = "Dey, Sandhya K. and Dey, Chandi Charan and Saha, Saibal and Bhattacharjee, G. and Belošević-Čavor, Jelena and Toprek, Dragan",
year = "2019",
abstract = "Crystalline phases formed in stoichiometric Zr9Ni11 and Hf9Ni11 have been studied by perturbed angular correlation (PAC) spectroscopy, XRD and TEM/SAED measurements. In Zr9Ni11, the phases Zr9Ni11 (∼89%) and Zr8Ni21 (∼11%) have been found at room temperature from PAC measurements. At 773 K, Zr9Ni11 partially decomposes to Zr7Ni10 and at 973 K, it is completely decomposed to ZrNi and Zr7Ni10. In Hf9Ni11, a predominant phase (∼81%) due to HfNi is found at room temperature while the phase Hf9Ni11 is produced as a minor phase (∼19%). No compositional phase change at higher temperature is found in Hf9Ni11. Phase components found from XRD and TEM/SAED measurements are similar to those observed from PAC measurements. Electric field gradients in Zr9Ni11 and Hf9Ni11 have been calculated by density functional theory (DFT) using all electron full potential (linearized) augmented plane wave plus local orbitals [FP-(L)APW+lo] method in order to assign the phase components.",
journal = "Journal of Solid State Chemistry",
title = "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations",
volume = "269",
pages = "476-485",
doi = "10.1016/j.jssc.2018.10.001"
}
Dey, S. K., Dey, C. C., Saha, S., Bhattacharjee, G., Belošević-Čavor, J.,& Toprek, D.. (2019). Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry, 269, 476-485.
https://doi.org/10.1016/j.jssc.2018.10.001
Dey SK, Dey CC, Saha S, Bhattacharjee G, Belošević-Čavor J, Toprek D. Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations. in Journal of Solid State Chemistry. 2019;269:476-485.
doi:10.1016/j.jssc.2018.10.001 .
Dey, Sandhya K., Dey, Chandi Charan, Saha, Saibal, Bhattacharjee, G., Belošević-Čavor, Jelena, Toprek, Dragan, "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations" in Journal of Solid State Chemistry, 269 (2019):476-485,
https://doi.org/10.1016/j.jssc.2018.10.001 . .

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