反萤石结构镁化硅块体材料的结构和热力学性质的周期性密度泛函理论研究

doi:10.11890/1006-7191-114-271

Acta Metallurgica Sinica (English Letters) ›› 2011, Vol. 24 ›› Issue (4): 271-280.DOI: 10.11890/1006-7191-114-271

反萤石结构镁化硅块体材料的结构和热力学性质的周期性密度泛函理论研究

余本海

信阳师范学院

收稿日期:2010-07-16 修回日期:2010-09-27 出版日期:2011-08-25 发布日期:2011-08-18
通讯作者: 余本海

Periodic DFT study on the structural and thermal properties 1mm of bulk anti-fluorite magnesium silicide

Dong CHEN¹, Feng PENG²,Benhai YU¹

1. College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
2. College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China

Received:2010-07-16 Revised:2010-09-27 Online:2011-08-25 Published:2011-08-18
Contact: Benhai YU

摘要/Abstract

摘要： 摘要：本文主要研究了反萤石结构镁化硅材料的平衡结构特征和高温下的热学性质和力学性质。采用密度泛函理论框架下的超软赝势和广义梯度近似计算了Mg2Si的晶胞常数、原胞体积、能带结构和弹性常数等基础性质，该材料在高温下的体积也在本文中给出。计算获得的弹性常数与实验值是相符的。接着，我们采用晶格动力学方法研究了Mg2Si晶体的声子能带，我们发现Mg2Si这种半导体材料的声子能带的光学支和声学支发生了交叠。采用同样的方法还计算得到了0—1300K温度范围和0—7.48GPa压强范围内的部分热学性质，其中性质包括了Debye特征温度。我们的计算结果与已有的实验值和前人的理论研究结果是一致的。

Abstract: The structural and thermoelasticity of antifluorite magnesium silicide at high temperatures were studied by using the plane-wave pseudo-potential method in the framework of density functional theory. The bulk ground-state quantities such as lattice constants, cell volumes, band structures and elastic constants were calculated. It showed that the elastic constants of Mg₂Si were well consistent with the experimental data under ambient conditions. The crystal cell volume and bulk modulus of Mg₂Si as functions of applied temperature were also presented. The lattice dynamics was applied to determine the phonon dispersion curves. To complete the fundamental characterisation of this crystal, the coefficients of thermal expansion (CTE), isochoric heat capacities and Debye temperature of Mg₂Si in the whole temperature range from 0 K to 1300 K and pressure range from 0 GPa to 7.48 GPa were investigated. The results were in favourable agreement with the previous theoretical calculations and the existing experimental data.

Key words: Mg₂Si, Phonon distribution, Mechanical properties, Lattice dynamics

余本海. 反萤石结构镁化硅块体材料的结构和热力学性质的周期性密度泛函理论研究[J]. Acta Metallurgica Sinica (English Letters), 2011, 24(4): 271-280.

Dong CHEN, Feng PENG,Benhai YU. Periodic DFT study on the structural and thermal properties 1mm of bulk anti-fluorite magnesium silicide[J]. Acta Metallurgica Sinica (English Letters), 2011, 24(4): 271-280.

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反萤石结构镁化硅块体材料的结构和热力学性质的周期性密度泛函理论研究

Periodic DFT study on the structural and thermal properties 1mm of bulk anti-fluorite magnesium silicide

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