Study of the High-Pressure HCP Phase of Al: A Computer Aided Design and Simulation

Abstract:

Based on the first-principles scheme, we have built several hcp-Al crystals and have calculated the lattice constants, cell volumes and elastic constants at high pressures using the plane-wave pseudo-potential method within ultrasoft pseudo-potentials. The basic thermal properties of Al are investigated by using the quasi-harmonic Debye model. The results show that the bulk moduli are still very large at high temperatures; hence hcp-Al can retain its stability at high pressure and high temperature. On the other hand, the temperature effects on the heat capacity and thermal expansion are significant. Several interesting phenomena have been observed in these quantities at T> 300K. More importantly, the negative shear moduli of hcp-Al indicate that our calculation results need to be verified by experiments in the near future.

• Periodical: Applied Mechanics and Materials (Volumes 556-562)
• Pages: 412-415
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.556-562.412
• Online since: May 2014
• Authors: Chao Xu, Dong Chen*
• Keywords: Computer Aided Design, Computer Simulation, First-Principle, Modeling

References

[1] K. Hachiya and Y. Ito: J. Alloys. Compd. Vol. 337 (2002), p.53.

[2] P.K. Lam and M.L. Cohen: Phys. Rev. B Vol. 27 (1983), p.5986.

[3] R.G. Greene, H. Huo and A.L. Ruoff: Phys. Rev. Lett. Vol. 73 (1994), p. (2075).

[4] D.W. He, Y.S. Zhao, L.L. Daemen, J. Qian, K. Lokshin, T.D. Shen, J. Zhang and A.C. Lawson: J. Appl. Phys. Vol. 95 (2004), p.4645.

[5] Y. Hou, D.W. Zhang and J.M. Yuan: Chin. J. High Pres. Phys. Vol. 19 (2005) 377.

[6] J.C. Boettger and S.B. Trickey: Phys. Rev. B Vol. 53 (1996) 3007.

[7] G.F. Ji, Y.L. Zhang, H.L. Cui, X.F. Li, F. Zhao, C.M. Meng and Z.F. Song: Acta Phys. Sin. Vol. 58 (2009) 4103.

[8] S. Raju, K. Sivasubramanian and E. Mohandas: Solid State Commun. Vol. 122 (2002), p.671.

[9] D. Gerlich and E.S. Fisher: J. Phys. Chem. Solids Vol. 30 (1969), p.1197.

[10] G.N. Kamm and G.A. Alers: J. Appl. Phys. Vol. 35 (1964), p.327.

[11] S.K. Xiang, L.C. Cai, F.Q. Jing and S.J. Wang: Phys. Rev. B Vol. 70 (2004), p.174102.

[12] F. Baccelli, F.I. Karpelevich, M.Y. Kelbert, A.A. Puhalskii, A.N. Rybko and Y.M. Suhov: J. Stat. Phys. Vol. 66 (1992), p.803.

DOI: 10.1007/bf01055703

[13] W. Zhou, Y. Zhang, H. Sun and C.F. Chen: Phys. Rev. B Vol. 86 (2012), p.054118.

[14] A.M. Iskandarov, S.V. Dmitriev and Y. Umeno: Phys. Rev. B Vol. 84 (2011), p.224118.

[15] N. Troullier and J.L. Martins: Phys. Rev. B Vol. 43 (1991), p. (2006).

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

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

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

[19] M.B. Kanoun, S. Goumri-Said, A.H. Reshak and A.E. Merad: Solid State Sci. Vol. 12 (2010), p.887.

DOI: 10.1016/j.solidstatesciences.2010.01.035

[20] R. Terki, G. Bertrand and H. Aourag: Microelectron. Eng. Vol. 81 (2005), p.514.

[21] H.C. Cheng, C.F. Yu and W.H. Chen: Comput. Mater. Sci. Vol. 81 (2014), p.146.