Pressure-induced phase transition in silicon nitride material

doi:10.1088/1674-1056/22/2/023104

Abstract The equilibrium crystal structures, lattice parameters, elastic constants, and elastic moduli of the polymorphs α-, β-, and γ-Si₃N₄, have been calculated by first-principles method. β-Si₃N₄ is ductile in nature and has an ionic bonding. γ-Si₃N₄ is found to be a brittle material and has covalent chemical bonds, especially at high pressures. The phase boundary of the β → γ transition is obtained and a positive slope is found. This indicates that at higher temperatures it requires higher pressures to synthesize γ-Si₃N₄. On the other hand, the α → γ phase boundary can be described as P=14.37198+3.27×10^-3T-7.83911×10^-7T²-3.13552×10¹⁰T³. The phase transition from α- to γ-Si₃N₄ occurs at 16.1~GPa and 1700~K. Then, the dependencies of bulk modulus, heat capacity, and thermal expansion on the pressure P are obtained in the ranges of 0~GPa-30~GPa and 0~K-2000~K. Significant features in these properties are observed at high temperatures. It turns out that the thermal expansion of γ-Si₃N₄ is larger than that of α-Si₃N₄ over wide pressure and temperature ranges. The evolutions of the heat capacity with temperature for the Si₃N₄ polymorphs are close to each other, which are important for possible applications of Si₃N₄.

Keywords: density functional theory semiconductor heat capacity bulk modulus

Received: 21 April 2012
Revised: 16 July 2012
Accepted manuscript online:

PACS:	31.15.E-
	61.72.uj	(III-V and II-VI semiconductors)
	65.40.Ba	(Heat capacity)
	62.20.d

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11005088 and 11105115); the Project of Basic and Advanced Technology of Henan Province of China (Grant No. 112300410021); and the Key Project of Henan Educational Committee (Grant No. 12A140010).

Corresponding Authors: Yu Ben-Hai
E-mail: chchendong2010@163.com

Cite this article:

Chen Dong (陈东), Yu Ben-Hai (余本海) Pressure-induced phase transition in silicon nitride material 2013 Chin. Phys. B 22 023104

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Pressure-induced phase transition in silicon nitride material

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