| 金属铝高压下热力学性质的第一原理研究 |
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| 引用本文： | 乔月凤,陈 东.金属铝高压下热力学性质的第一原理研究[J].信阳师范学院学报(自然科学版),2014(2):185-188. |
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| 作者姓名： | 乔月凤 陈 东 |
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| 作者单位： | 信阳师范学院物理电子工程学院; |
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| 基金项目： | 河南省教育厅科学技术研究重点项目(12A140010);信阳师范学院青年骨干教师资助计划项目 |
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| 摘 要： | 采用第一原理框架下的赝势平面波方法,计算研究了立方Al晶体的点阵常数、体积和能带.计算结果与实验值及前人的理论结果一致.采用准谐波近似模型研究了Al的热容、热膨胀系数和德拜特征温度等热力学性质.结果表明:Al的价带以孤立带和近自由电子带两种形式存在,表现出典型的金属特征.热容随着温度的升高快速增大,逐渐达到最大值24.68 J·mol-1·K-1.
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| 关 键 词： | 铝 第一性原理 热容 德拜温度 |
First-principles Investigation of the Thermodynamic Properties of fcc-Al at High Pressures |
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| Institution: | ,College of Physics and Electronic Engineering,Xinyang Normal University |
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| Abstract: | The lattice constants,cell volume,band structure,heat capacity and some thermal properties of fcc-Al were investigated by applying the first-principles pseudo-potential method in combination with the quasi-harmonic approximation. The agreement between calculated results and other experimental data and theoretical result has verified the validity of our calculation. The results showed that the band structure of Al has metallic characters and the valence band is composed of isolated band and free electron band. The heat capacity increases rapidly with applied temperature and gradually reaches a maximum value of 24. 68 J·mol- 1·K- 1. |
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| Keywords: | aluminum first-principles heat capacity Debye temperature |
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