第一原理对铝的静态结构和相变的计算

侯永; 张栋文; 袁建民

doi:10.11858/gywlxb.2005.04.017

第一原理对铝的静态结构和相变的计算

doi: 10.11858/gywlxb.2005.04.017

国防科技大学理学院应用物理系，湖南长沙 410073

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通讯作者:
侯永

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出版历程
- 收稿日期: 2004-08-24
- 修回日期: 2004-11-26
- 发布日期: 2005-12-05

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

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

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Corresponding author: HOU Yong

摘要

摘要: 在密度泛函理论（DFT）和广义梯度近似（GGA）下，用缀加平面波加局域轨道（APW+lo）方法对铝的晶格常数、体弹模量以及在静态高压下的固态相变进行了计算。计算得出面心立方晶格结构（fcc）向六角密堆积结构（hcp）和体心立方结构（bcc）的相变分别发生在220 GPa和330 GPa，hcp向体心结构bcc的相变发生在380 GPa。计算结果和实验数据以及其它理论计算符合较好。
- 密度泛函理论 /
- 缀加平面波加局域轨道方法 /
- 固态相变 /
- 体弹模量 /
- 铝
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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参考文献(15)

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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