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Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh 3 Nb: first-principles calculations

The structural, electronic, and elastic properties and Debye temperature ( Θ D ) of the L1 2 -type intermetallic compound Rh 3 Nb ranging from 0 to 45 GPa have been systemically investigated using first-principles calculations. Lattice parameters, band structure and elastic constants of Rh 3 Nb are...

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Bibliographic Details
Published in:RSC advances 2016, Vol.6 (81), p.78028-78035
Main Authors: Zhao, Chunyang, Wang, Xueye, Peng, Jiayun
Format: Article
Language:English
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Summary:The structural, electronic, and elastic properties and Debye temperature ( Θ D ) of the L1 2 -type intermetallic compound Rh 3 Nb ranging from 0 to 45 GPa have been systemically investigated using first-principles calculations. Lattice parameters, band structure and elastic constants of Rh 3 Nb 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 Rh 3 Nb decrease, while the bulk modulus ( B ), Young's modulus ( E ), shear modulus ( G ) and Poisson's ratio ( ν ) of Rh 3 Nb 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 ( Θ D ) is calculated along with the pressure.
ISSN:2046-2069
2046-2069
DOI:10.1039/C6RA17401A