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Title | Lattice Dynamic and Thermophysical Properties of AlSi (Silumine) Alloy: A DFT Study |
Authors |
Suthar, R.K.
Pandya, N.Y. Mevada, Adwait D. Gajjar, P.N. |
ORCID | |
Keywords |
AlSi DFT negative pressure phonon dispersion curve electronic band structure thermophysical properties |
Type | Article |
Date of Issue | 2021 |
URI | https://essuir.sumdu.edu.ua/handle/123456789/82586 |
Publisher | Sumy State University |
License | In Copyright |
Citation | R.K. Suthar, N.Y. Pandya, Adwait D. Mevada, P.N. Gajjar, J. Nano- Electron. Phys. 13 No 1, 01013 (2021). DOI: https://doi.org/10.21272/jnep.13(1).01013 |
Abstract |
The present paper reports a comprehensive first-principles calculation of the structural, electronic
and thermophysical properties of B1, B2 and B3 phases of AlSi (Silumine) alloy using plane-wave
pseudopotential density functional theory (DFT). PAW type pseudopotential with the exchange
correlation of Perdew-Burke-Ernzerhof (PBE) are used to compute properties of B1, B2 and B3 phases of
AlSi alloy. Our computed equilibrium lattice constants are in excellent agreement with the reported
results. To investigate the structural phase transitions beween different phases of AlSi alloy, volume
dependence of energy and pressure dependence of enthaply are studied for B1, B2 and B3 phases of AlSi
alloy. Further, the electronic band structure along with the total electronic density of states of B1, B2
and B3 phases of AlSi alloy are calculated at the ground states. Behaviour of the total electronic density
of states of B1, B2 and B3 phases of AlSi is also studied with the increase in pressure up to 100 GPa. In
addition, various finite temperature/pressure thermophysical properties such as the room temperature
thermal equation of state, isothermal bulk modulus, coefficient of thermal expansion, heat capacity at
constant volume and pressure, Debye temperature and Grüneisen parameter are computed for B1, B2
and B3 phases of AlSi alloy using quasi harmonic Debye model. Conclusions based on the structural,
electronic and thermophysical properties of B1, B2 and B3 phases of AlSi alloy are summarized. |
Appears in Collections: |
Журнал нано- та електронної фізики (Journal of nano- and electronic physics) |
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File | Size | Format | Downloads |
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Suthar_jnep_1_2021.pdf | 850,33 kB | Adobe PDF | -1854198365 |
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