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Periodic DFT calculation of the pressure-induced phase transition and thermodynamical properties of magnesium silicide polymorphs
- Source :
-
Physica B . May2011, Vol. 406 Issue 11, p2070-2076. 7p. - Publication Year :
- 2011
-
Abstract
- Abstract: The plane-wave pseudo-potential method within the framework of first-principles is used to investigate the structural and elastic properties of Mg2Si in its low pressure phase (Fm-3m) and intermediate pressure phase (Pnma). The high-pressure lattice constants, the elastic constants, the elastic moduli and the anisotropy factors of the anti-cotunnite Mg2Si are presented and discussed. The results show that our system is mechanically stable. The reversible phase transition from anti-fluorite to anti-cotunnite structure is successfully reproduced through the quasi-harmonic Debye model. The phase boundary can be described as P=4.06826−6.95×10−3 T+5.08838×10−5 T 2−4.24073×10−8 T 3. To complete the fundamental characteristics of these compounds we have analysed the thermodynamic properties such as thermal expansion, bulk modulus, isochoric heat capacity and Debye temperature in a pressure range 0–21GPa and a temperature range 0–1200K. The obtained results tend to support the experimental data when available. Therefore, the present results indicate that the combination of first-principles and quasi-harmonic approximations is an efficient scheme to simulate the high-temperature behaviours of semiconductors like Mg2Si. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 09214526
- Volume :
- 406
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Physica B
- Publication Type :
- Academic Journal
- Accession number :
- 60159923
- Full Text :
- https://doi.org/10.1016/j.physb.2011.01.054