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Issue 81, 2016
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Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations

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Abstract

The structural, electronic, and elastic properties and Debye temperature (ΘD) of the L12-type intermetallic compound Rh3Nb ranging from 0 to 45 GPa have been systemically investigated using first-principles calculations. Lattice parameters, band structure and elastic constants of Rh3Nb are studied, which are used to evaluate the relationship between these properties and pressure from 0 to 45 GPa. With the increase of pressure, the lattice parameters and volume of Rh3Nb decrease, while the bulk modulus (B), Young's modulus (E), shear modulus (G) and Poisson's ratio (ν) of Rh3Nb increase. In addition, Mulliken charge and electron density difference imply that the ionicity increases between Rh and Nb with a rise in pressure. Finally, the Debye temperature (ΘD) is calculated along with the pressure.

Graphical abstract: Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations

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Article information


Submitted
07 Jul 2016
Accepted
07 Aug 2016
First published
11 Aug 2016

RSC Adv., 2016,6, 78028-78035
Article type
Paper

Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations

C. Zhao, X. Wang and J. Peng, RSC Adv., 2016, 6, 78028
DOI: 10.1039/C6RA17401A

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