Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α-and β-Si3N4 ceramics: ab initio and quasi-harmonic Debye modeling

doi:10.1088/1674-1056/21/6/060508

Abstract The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α- and β-Si₃N₄. The ground-state parameters accord quite well with the experimental data. Our calculation reveals that α-Si₃N₄ can retain its stability to at least 40 GPa when compressed at 300 K. The α → βphase transformation would not occur in a pressure range of 0–40 GPa and a temperature range of 0–300 K. Actually, the α → βtransition occurs at 1600 K and 7.98 GPa. For α- and β-Si₃N₄, the c axes are slightly more incompressible than the a axes. We conclude that β-Si₃N₄ is a hard material and ductile in nature. On the other hand, α-Si₃N₄ is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0–10 GPa. Besides, the thermodynamic properties such as entropy, heat capacity, and Debye temperature of α- and β-Si₃N₄ are determined at various temperatures and pressures. Significant features in these properties are observed at high temperature. The calculated results are in good agreement with available experimental data and previous theoretical values. Many fundamental solid-state properties are reported at high pressure and high temperature. Therefore, our results may provide useful information for theoretical and experimental investigations of the Si₃N₄ polymorphs.

Keywords: ab initio elastic constants phase transition Poisson ratio

Received: 24 October 2011
Revised: 03 December 2011
Accepted manuscript online:

PACS:	05.70.Fh	(Phase transitions: general studies)
	21.60.De	(Ab initio methods)
	62.20.dq	(Other elastic constants)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11105115 and 11005088) and the Project of Basic and Advanced Technology of Henan Province, China (Grant No. 112300410021).

Corresponding Authors: Chen Dong
E-mail: chchendong2010@163.com

Cite this article:

Yu Ben-Hai(余本海) and Chen Dong(陈东) Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α-and β-Si₃N₄ ceramics: ab initio and quasi-harmonic Debye modeling 2012 Chin. Phys. B 21 060508

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Predictions of pressure-induced structural transition, mechanical and thermodynamic properties of α-and β-Si₃N₄ ceramics: ab initio and quasi-harmonic Debye modeling

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