Paper Titles

Preparation and Photoluminescence of Red, Green and Blue Fluorescent Dyes Co-Doped Nanoporous Silica by a Sol-Gel Method
p.48

Research on Distribution Regularity of Nano-Sized WC in Cast Steel
p.52

Research on Electrical Discharge Grinding of Polycrystalline Cubic Boron Nitride Cutting Tool
p.56

Simulation of Fiber Orientation in Dumbbell-Shaped Injection Cavity
p.60

Structural Phase Stability and Electronic Properties of Magnesium under High Pressure from First-Principles Calculations
p.64

Study of the Mechanical Properties of Ceramics Modified Composite Insulator Materials
p.70

Study on the Critical Control of Foam Insulation Materials Produced by Waste TFT-LCD Glass
p.74

Synthesis of a Cholesterylated Compound Containing Carboxyl Functional with PEG2000 Chain for Hepatic Targeting Liposome Ligand
p.79

The Analysis for Crystallization of Sn-Pb Alloys Using Acoustic Emission Testing about Wind Turbine Root Materials
p.83

HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 668-669Structural Phase Stability and Electronic...

Structural Phase Stability and Electronic Properties of Magnesium under High Pressure from First-Principles Calculations

Article Preview

Abstract:

First-principles pseudopotential calculations have been performed to investigate the structural stability and electronic properties of magnesium considering three possible structures under high pressure. The results show that magnesium crystallizes in the hcp structure is to be the most stable structure at the ground state, because of the lowest total energy. Magnesium undergoes a pressure-induced phase transition from the hcp structure to bcc structure at 65 GPa. And no further transition is found up to 220 GPa. The electronic structure properties of three structures of magnesium are also calculated and discussed. The structural stability mechanism is also explained through the electronic structures of three phases.

You might also be interested in these eBooks

Mechanical Components and Control Engineering III

Info:

Periodical:

Applied Mechanics and Materials (Volumes 668-669)

Pages:

64-69

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.668-669.64

Citation:

Cite this paper

Online since:

October 2014

Authors:

Qiu Xiang Liu*, Rui Jun Zhang, Fang Zhang

Keywords:

Electronic Properties, First-Principles Calculations, High Pressure, Structural Stability

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2014 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

* - Corresponding Author

[1] H.X. Liu, Q. Xu, D.M. Xiong, B. Lin and C.L. Meng: Vacuum 89 (2013), p.233.

[2] X. Tian, L.M. Wang, J.L. Wang, Y.B. Liu, J. An and Z.Y. Cao: J. Alloy. Compd. 465 (2008), p.412.

[3] J. Zhang, W.G. Li and Z.X. Guo: J. Magnesium Alloy. 1 (2013) p.31.

[4] M. Sumida: J. Alloy. Compd. 460 (2008) p.619.

[5] Q. Li, Q.D. Wang, Y.X. Wang, X.Q. Zeng and W.J. Ding: J. Alloy. Compd. 427 (2007), p.115.

[6] S.H. Zhang, Y. Zhu, X.Y. Zhang, S.L. Zhang, L. Qi and R.P. Liu: Comp. Mater. Sci. 50 (2010) p.179.

[7] F. Yu, J.X. Sun and T.H. Chen: Physica B 406 (2011) p.1789.

[8] C.P. Liang and H.R. Gong: J. Alloy. Compd. 489 (2010), p.130.

[9] A. K. McMahan and J. A. Moriarty: Phys. Rev. B 27 (1983), p.3235.

[10] F. Jona and P.M. Marcus: J. Phys.: Condens. Matter 15 (2003), p.7727.

[11] J. A. Moriarty and A. K. McMahan: Phys. Rev. Lett. 48, (1982) p.809.

[12] Q.X. Liu, C.Z. Fan and R.J. Zhang. J. Appl. Phys. 105 (2009) p.123505.

[13] H. Olijnyk and W. B. Holzapfel: Phys. Rev. B 31 (1985) p.4628.

[14] M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Hasnip, S.J. Clark and M.C. Payne: J. Phys.: Condens. Matter 14 (2002) p.2717.

DOI: 10.1088/0953-8984/14/11/301

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

[16] D. Vanderbilt. Rhys. Rev. B Vol. 41 (1990) p.7892.

[17] T.H. Fischer and J. Almlof. J. Phys. Chem. Vol. 96 (1992) p.9768.

[18] H.J. Tao, J. Yin, Z.M. Yin, C.F. Zhang, J. Li, B.Y. Huang: The Chinese Journal of Nonferrous Metal 18 (2008) p.2230.

[19] F. Jona and P.M. Marcus: Phys. Rev. B 66 (2002) p.094104.

[20] Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.Q. Chen and Z.K. Liu: Calphad 28 (2004) p.79.

DOI: 10.1016/j.calphad.2004.05.002

[21] P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey: Comp. Mater. Sci. 59 (1990) p.399.