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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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Published in: | RSC advances 2016, Vol.6 (81), p.78028-78035 |
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Main Authors: | , , |
Format: | Article |
Language: | English |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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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. |
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ISSN: | 2046-2069 2046-2069 |
DOI: | 10.1039/C6RA17401A |