Ab initio study of the electronic, mechanical, and vibrational properties of different Al_2Si_2Sr crystalline phases

A. M. Garay-Tapia; Gerardo Trapaga; Aldo H. Romero; Raymundo Arróyave

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Ab initio study of the electronic, mechanical, and vibrational properties of different Al_2Si_2Sr crystalline phases

机译：从头开始研究不同Al_2Si_2Sr晶相的电子，机械和振动特性

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We report a series of density functional calculations for different crystalline structures in the alloy Al_nSi_mSr family. We perform a complete characterization for different crystalline space groups of the Al_(0.4)Si(0.4)Sr(0.2)alloy by determining the electronic structure and the mechanical and vibrational properties. In particular, we report on studies of Pnma, Cmcm, tll0, and P3ml unit cells based as crystalline structures, as they have been proposed in studies of similar alloys. The calculations show a large diversity of properties, depending on the basic crystalline structure. We determine their elastic properties, energetics, and vibrational stability.

机译：我们报告了一系列针对Al_nSi_mSr合金家族中不同晶体结构的密度泛函计算。通过确定电子结构以及机械和振动性能，我们对Al_（0.4）Si（0.4）Sr（0.2）合金的不同晶体空间群进行了完整的表征。特别是，我们报告了基于晶体结构的Pnma，Cmcm，tll0和P3ml晶胞的研究，因为它们已经在类似合金的研究中提出。根据基本的晶体结构，计算显示出很大的特性差异。我们确定它们的弹性，能量和振动稳定性。

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来源
《Physical review》 |2011年第21期|p.214111.1-214111.11|共11页
作者
A. M. Garay-Tapia; Gerardo Trapaga; Aldo H. Romero; Raymundo Arróyave;
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作者单位

CINVESTAV-Unidad Queretaro, Libramiento Norponiente 2000, CP 76230, Queretaro, Mexico;

CINVESTAV-Unidad Queretaro, Libramiento Norponiente 2000, CP 76230, Queretaro, Mexico;

CINVESTAV-Unidad Queretaro, Libramiento Norponiente 2000, CP 76230, Queretaro, Mexico;

Department of Mechanical Engineering and Materials Science and Engineering Program, Texas A &M University, ENPH 119,Mail Stop 3123, College Station, Texas 77843-3123, USA;

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正文语种 eng
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general studies of phase transitions; density functional theory, local density approximation, gradient and other corrections;

机译：相变的一般研究;密度泛函理论;局部密度近似;梯度和其他校正;

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Ab initio study of the electronic, mechanical, and vibrational properties of different Al_2Si_2Sr crystalline phases

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