In:
International Journal of Materials Research, Walter de Gruyter GmbH, Vol. 112, No. 9 ( 2021-09-30), p. 743-752
Abstract:
Gold-rich rare earth intermetallic compounds (viz. Ce 2 Au 2 Cd and CeAu 4 Cd 2 ) show unusual magnetic and physical properties, and they have extensive applications in electronic and mechanical industries due to their good electronic and thermal behavior with high mechanical strength. In the present research article, to take full advantage of technological importance of these materials, we have investigated the structural, electronic and thermodynamic properties of Ce 2 Au 2 Cd and CeAu 4 Cd 2 ternary intermetallic compounds using density functional theory (DFT). The electronic band structure and density of state calculations show that Ce-f orbital electrons provide metallic character to both the compounds with strong hybridization of Au-p and Cd-p orbitals at the Fermi level. The effect of temperature has been studied on the various thermodynamic parameters using the quasi-harmonic Debye model. Thermodynamic properties show that CeAu 4 Cd 2 compound has larger mechanical resistance (or high mechanical strength or hardness) and smaller randomness compared to Ce 2 Au 2 Cd with respect to temperature.
Type of Medium:
Online Resource
ISSN:
2195-8556
,
1862-5282
DOI:
10.1515/ijmr-2020-7955
Language:
English
Publisher:
Walter de Gruyter GmbH
Publication Date:
2021
detail.hit.zdb_id:
2232675-3
detail.hit.zdb_id:
2128058-7
detail.hit.zdb_id:
203021-4
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