Pseudo-Potential Calculations of Structural, Elastic and Thermal Properties of Si₃N₄

Abstract:

The ground-state lattice constants, bulk modulus and six independent elastic constants of β-Si3N4 have been calculated through the framework of density functional theory within the plane-wave pseudopotential method. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the plane-wave pseudo-potential method, is applied to the study of the thermal, elastic and vibrational effects. In the temperature interval 0--1800K, the calculated results agree reasonably with numerous experimental and theoretical data. Other thermal outcomes gained from this method provide overall predictions accurately for the temperature and pressure dependence of different quantities such as the thermal expansion, heat capacity and Debye temperature. The variations of Debye temperature ӨD with temperature are analysed, which show the temperature has hardly any effect on ӨD. Therefore, the present study indicates that first-principles combined with quasi-harmonic Debye model is an effective way to stimulate the behaviors of solids at simultaneously high temperature and pressure.

• Periodical: Advanced Materials Research (Volumes 217-218)
• Pages: 1619-1624
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.217-218.1619
• Online since: March 2011
• Authors: Ben Hai Yu, Dong Chen, Yong Lei Jia
• Keywords: Si₃N₄, Elastic Constant, Heat Capacity, Thermal Expansion

References

[1] J. F. Chen, Z. X. Ren and Z. F. Ding: Acta Phys. Sin. (Overseas Edition) Vol. 4 (1994), p.698.

[2] M. H. Manghnani, S. N. Tkachev, P. V. Zinin, C. Glorieoux, P. Karvankova and S. Veprek: J. Appl. Phys. Vol. 97 (2005), p.054308.

DOI: 10.1063/1.1854209

[3] J. Jiang, H. Lindelov, L. Gerward, K. Stahl, J. M. Recio and P. Mori-Sanchez: Phys. Rev. B Vol. 65 (2002), p. 161202R.

[4] S. D. Mo, L. Z. Ouyang, W. Y. Ching, I. Tanaka, Y. Koyama and R. Riedel: Phys. Rev. Lett. Vol. 83 (1999), p.5046.

[5] D. R. Southworth, R. A. Barton, S. S. Verbridge, B. Iiic, A. D. Fefferman, H. G. Craighead and J. M. Parpia: Phys. Rev. Lett. Vol. 102 (2009), p.225503.

[6] C. Y. Tian, N. Liu and M. H. Lu: J. Mater. Proc. Tech. Vol. 205 (2008), p.411.

[7] A. Kuwabara, K. Matsunaga and I. Tanaka: Phys. Rev. B Vol. 78 (2008), p.064104.

[8] C. Zhang, Y. Sun, R. Tian and S. Zou: Acta Phys. Sin. Vol. 56 (2007), p.5969.

[9] G. A. Slack and I. C. Huseby: J. Appl. Phys. Vol. 53 (1982), p.6817.

[10] G. A. Swift, E. Üstündag, B. Clausen, M. A. M. Bourke and H. T. Lin: Appl. Phys. Lett. Vol. 82 (2003), p.1039.

[11] P. Giannozzi, S. Baroni, n. Bonini, et al. J. Phys.: Condens. Matter Vol. 21 (2009), p.395502.

[12] J. P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. Vol. 77 (1996), p.3865.

[13] D. Vanderbilt: Phys. Rev. B Vol. 41 (1990), p.7892.

[14] H. J. Monkhorst and J. D. Pack, Phys. Rev. B Vol. 13 (1976), p.5188.

[15] M. A. Blanco, E. Francisco and V. Luaňa: Comput. Phys. Commun. Vol. 158 (2004), p.57.

[16] F. D. Murnaghan: Proc. Natl. Acad. Sci. U. S. A. Vol. 30 (1944), p.244.

[17] R. Vogelgesang, M. Grimsditch and J. S. Wallace: Appl. Phys. Lett. Vol. 76 (2000), p.982.

[18] D. du Boulay, N. Ishizawa, T. Atake, V. Streltsov, K. Furuyad and F. Munakata: Acta Crystallogr. Sect. B: Struct. Sci. Vol. 60 (2004), p.388.

DOI: 10.1107/s010876810401393x

[19] S. Ogata, N. Hirosaki, C. Kover and Y. Shibutani: Acta Mater. Vol. 52 (2004), p.233.

[20] C. Sevik and C. Bulutay: J. Mater. Sci. Vol. 42 (2007), p.6555.

[21] W. Y. Ching, L. Ouyang and J. D. Gale: Phys. Rev. B Vol. 61 (2000), p.8696.

[22] D. C. Wallace: Thermodynamics of Crystals (Wiley Press, USA 1972).

[23] M. R. Schwarz: High Pressure Synthesis of Novel Hard Materials: Spinel Si3N4 and Derivates (Kassel university press, Germany 2003) p.181.

[24] R. R. Reeber: Therm. Conduct. Vol. 27 (2005), p.525.

[25] R. J. Bruls, H. T. Hintzen, G. de With, R. Metselaar and J. C. van Miltenburg: J. Phys. Chem. Solids Vol. 62 (2001), p.783.

[26] C. M. B. Henderson and D. Taylor: Trans. Br. Ceram. Soc. Vol. 74 (1975), p.49.

[27] I. C. Huseby, G. A. Slack and R. H. Arendt: Bull. Am. Ceram. Soc. Vol. 60 (1981), p.919.