Structure and thermodynamic properties of Li₈Al₃Si₅

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• 作者：Haiying Wu ; Hong Zhang ; Xinlu Cheng ; Lingcang Cai
• 关键词：Compound Li₈Al₃Si₅ ; Structure ; Thermodynamic properties
• 刊名：Journal of Alloys and Compounds
• 出版年：2006
• 期刊代码：45_09258388
• 类别：ms
• 出版时间：21 December 2006
• 卷：426
• 期：1-2
• 页码：57-63
• 文件大小：658 K

摘要

The equilibrium structure of the compound Li₈Al₃Si₅ has been obtained via the minimization of the total energy within local spin density approximation (LSDA) based on density functional theory (DFT). The calculated lattice constant and bond length are in good agreement with available experimental values, and the phonon band structure is also described. In the meantime, the thermodynamic properties are investigated applying Debye model combining with the first principle theory in the quasi-harmonic approximation. The evaluated lattice constant and bulk modulus using this model both well agree with the values from ab intio and from the experiment. Our results demonstrate that this method can provide reliable predictions for the temperature and pressure dependence of these quantities, such as the equation of state, the bulk modulus, the Debye temperature, the heat capacity and the thermal expansion in detail.