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

中国物理B ›› 2012, Vol. 21 ›› Issue (6): 60508-060508.doi: 10.1088/1674-1056/21/6/060508

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

余本海, 陈东

College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

收稿日期:2011-10-24 修回日期:2011-12-03 出版日期:2012-05-01 发布日期:2012-05-01
基金资助:
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).

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

Yu Ben-Hai(余本海) and Chen Dong(陈东)^†

College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China

Received:2011-10-24 Revised:2011-12-03 Online:2012-05-01 Published:2012-05-01
Contact: Chen Dong E-mail:chchendong2010@163.com
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: ab initio, elastic constants, phase transition, Poisson ratio

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.

Key words: ab initio, elastic constants, phase transition, Poisson ratio

中图分类号: (Phase transitions: general studies)

05.70.Fh

21.60.De (Ab initio methods) 62.20.dq (Other elastic constants)

余本海, 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[J]. 中国物理B, 2012, 21(6): 60508-060508.

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[J]. Chin. Phys. B, 2012, 21(6): 60508-060508.

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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

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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