| 高压下AuCu3热动力学性质的第一性原理研究 |
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| 引用本文： | 杨印,李旭升,王海燕,历长云,米国发. 高压下AuCu3热动力学性质的第一性原理研究[J]. 原子与分子物理学报, 2013, 30(6): 318-322 |
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| 作者姓名： | 杨印 李旭升 王海燕 历长云 米国发 |
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| 作者单位： | 河南理工大学材料学院 |
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| 摘 要： | 利用平面波赝势密度泛函理论研究了AuCu3的结构性质，得到了晶格常数a、体弹模量 、体弹模量对压强的一阶导数 ，计算结果与实验值相吻合。通过准谐德拜模型成功地获得了高温高压下AuCu3的状态方程、热膨胀系数、热容及德拜温度。
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| 关 键 词： | 密度泛函；AuCu3；热容；德拜温度 |
| 收稿时间： | 2012-07-10 |
| 修稿时间： | 2012-09-20 |
Thermodynamic properties of AuCu3 under high pressure from first-principles calculations |
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| Wang Hai-Yan. Thermodynamic properties of AuCu3 under high pressure from first-principles calculations[J]. Journal of Atomic and Molecular Physics, 2013, 30(6): 318-322 |
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| Authors: | Wang Hai-Yan |
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| Abstract: | The structural properties of the AuCu3 are investigated by the plane-wave pseudoptential density functional theory method. We obtain the lattice constant a, bulk modulus B0 and the pressure derivative of bulk modulus . The calculated results are consistent with the experimental ones. The equation of state, thermal expansion, heat capacities and Debye temperatures of AuCu3 at high temperatures and pressures are successfully obtained through the quasi-harmonic Debye mode. |
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| Keywords: | density functional theory AuCu3 heat capacity Debye temperatures |
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