Crystalline phases in Zr9Ni11 and Hf9Ni11 intermetallics; Investigations by perturbed angular correlation spectroscopy and ab initio calculations
Autori
Dey, Sandhya K.Dey, Chandi Charan
Saha, Saibal
Bhattacharjee, G.
Belošević-Čavor, Jelena
Toprek, Dragan
Članak u časopisu (Nerecenzirana verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
Intermetallics / Hydrogen absorbing materials / Perturbed angular correlation / Phase stability / Site occupancy / Density functional theoryIzvor:
Journal of Solid State Chemistry, 2019, 269, 476-485Finansiranje / projekti:
- Istraživanje intermetalika i poluprovodnika i moguća primena u obnovljivim izvorima energije (RS-MESTD-Basic Research (BR or ON)-171001)
- Department of Atomic Energy (DAE), Government of India (12-R&D-SIN-5.02-0102)
Napomena:
- 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
Kolekcije
Institucija/grupa
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 . .