Phase transition, structural and thermodynamic properties of Mg2Si polymorphs

doi:10.1088/1674-1056/20/3/030508

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 intermediate pressure (Pnma) and high pressure phases (P6₃/mmc). The lattice constants, the band structures. The bulk moduli of the Mg₂Si polymorphs are presented and discussed. The phase transition from anti-cotunnite to Ni₂In-type Mg₂Si is successfully reproduced using a vibrational Debye-like model. The phase boundary can be described as P=24.02994+3.93×10^-3T-4.66816×10^-5T²-2.2501×10^-9T³+2.33786×10¹¹T⁴. To complete the fundamental characteristics of these polymorphs we have analysed thermodynamic properties, such as thermal expansion and heat capacity, in a pressure range of 0--40 GPa and a temperature range of 0--1300 K. The obtained results tend to support the available experimental data and other theoretical results. Therefore, the present results indicate that the combination of first principles and a vibrational Debye-like model is an efficient scheme to simulate the high temperature behaviours of Mg₂Si.

Keywords: semiconductors thermodynamic properties phase transition band structure

Received: 14 August 2010
Revised: 16 September 2010
Accepted manuscript online:

PACS:	05.70.Fh	(Phase transitions: general studies)
	65.40.Ba	(Heat capacity)
	71.15.Dx	(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11005088 and 11047186), the Basic and Advanced Technology of Henan Province, China (Grant No. 102300410241), and the Science and Technology of Henan Province, China (Grant No. 082300410050).

Cite this article:

Yu Ben-Hai(余本海) and Chen Dong(陈东) Phase transition, structural and thermodynamic properties of Mg₂Si polymorphs 2011 Chin. Phys. B 20 030508

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Phase transition, structural and thermodynamic properties of Mg₂Si polymorphs