First-Principle Calculation of the Static Structure and Phase Transition of Aluminium

HOU Yong; ZHANG Dong-Wen; YUAN Jian-Min

doi:10.11858/gywlxb.2005.04.017

Volume 19 Issue 4

Apr 2015

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Chinese Journal of High Pressure Physics > 2005 > 19(4): 377-380 .

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HOU Yong, ZHANG Dong-Wen, YUAN Jian-Min. First-Principle Calculation of the Static Structure and Phase Transition of Aluminium[J]. Chinese Journal of High Pressure Physics, 2005, 19(4): 377-380 . doi: 10.11858/gywlxb.2005.04.017

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First-Principle Calculation of the Static Structure and Phase Transition of Aluminium

doi: 10.11858/gywlxb.2005.04.017

Department of Applied Physics, National University of Defence Technology, Changsha 410073, China

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Corresponding author: HOU Yong
Received Date: 24 Aug 2004
Rev Recd Date: 26 Nov 2004
Issue Publish Date: 05 Dec 2005

Abstract

Abstract

In the framework of density functional theory, the static structure properties and phase transition of aluminium are calculated using the augmented plane wave plus local orbitals (APW+lo) method with generalized gradient approximation (GGA) for the exchang-correlation energy. The critical values for the phase transitions (fcc－hcp, fcc－bcc, hcp－bcc) are 220 GPa, 300 GPa and 380 GPa, respectively. Our results are in consistent with existing data obtained from different methods and also in good agreement with experiments.
- DFT,
- APW+lo,
- phase transition,
- aluminium,

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References

Mcmhan A K, Moriary J A. Structural Phase Stability in Third-Period Simple Metals [J]. Phys Rev B, 1982, 27(6): 3235.

Lam P K, Cohn M L. Calculation of High-Pressure Phase of Al [J]. Phys Rev B, 1983, 27(10): 5986.

Boettger J C, Trickey S B. High-Precision Calculation of the Equation of State and Crystallographic Phase Stability for Aluminum [J]. Phys Rev B, 1995, 53(6): 3007.

Greene R G, Luo H, Ruoff A L. Al as a Simple Solid: High Pressure Study to 220 GPa (2. 2 Mbar) [J]. Phys Rev Lett, 1994, 73(15): 2075.

Perdew J P, Burke K, Ernzerhof M. Generalized Gradient Approximation Made Simple [J]. Phys Rev Lett, 1996, 77(18): 3865.

Balaha P, Schwarz K, Madsen G, et al. WIEN2K, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties [Z]. Karlheinz Schwarz: Vienna University of Thechnology, 2002.

Janak J F, Moruzzi V L, Williams A R. Ground-State Thermomechanical Properties of Some Cubic Elements in the Local-Density Formalism [J]. Phys Rev B, 1975, 12(4): 1257.

Boettger J C, Trickey S B. Total Energy and Pressure in the Gaussian-Orbitals Technique(Ⅱ): Pressure-Induced Crystallographic Phase Transition and Equilibrium Properties of Aluminum [J]. Phys Rev B, 1984, 29(12): 6434.

Dufek P, Blaha P, Schwarz K. Applications of Engel and Vosko's Generalized Gradient Ａpproximation in Solides [J]. Phys Rev B, 1994, 50(11): 7279.

Juan Y M, Kaxiras E, Gordon R G. Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids [J]. Phys Rev B, 1995, 51(15): 9521.

Lam P K, Cohn M L. Ab initio Calculation of the Static Structural Properties of Al [J]. Phys Rev B, 1981, 24(8): 4224.

Ashcroft N W, Mermin N D. Solid State Physics [Ｍ]. New York: Rinehart and Winston, 1975.

Khein A, Singh D J, Umriger C J. All-Electron Study of Gradient Correntions to the Local-Density Functional in Metallic Systems [J]. Phys Rev B, 1995, 51(7): 4105.

Teter D M, Gibbs G V, Boisen M B Jr, et al. First-Principle Study of Several Hypothetical Silica Framework Structures [J]. Phys Rev B, 1995, 52(11): 8064.

Nellis W J . Metals Physics at Ultrahigh Pressure: Aluminum, Copper, and Lead as Prototype [J]. Phys Rev Lett, 1988, 60(14): 1414.

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First-Principle Calculation of the Static Structure and Phase Transition of Aluminium

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