Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations
Authors
Dey, Sandhya K.Dey, Chandi Charan
Saha, Saibal
Bhattacharjee, G.
Belošević-Čavor, Jelena
Toprek, Dragan
Article (Submitted Version)
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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 theorySource:
Journal of Solid State Chemistry, 2019, 269, 476-485Funding / 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:
- This is the preprint version of the following article: Dey, S. K., C. C. Dey, S. Saha, G. Bhattacharjee, J. Belošević-Čavor, and D. Toprek. "Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; investigations by perturbed angular correlation spectroscopy and ab initio calculations." Journal of Solid State Chemistry (2018). http://dx.doi.org/10.1016/j.jssc.2018.10.001
DOI: 10.1016/j.jssc.2018.10.001
ISSN: 0022-4596
WoS: 000452936800066
Scopus: 2-s2.0-85055484497
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VinčaTY - 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/123456789/7939 UR - https://arxiv.org/pdf/1712.04258.pdf 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 . .