嵌入原子模型计算
(湖南大学 应用物理系, 长沙 410082)
摘 要: 应用改进分析型嵌入原子模型, 系统地计算了D03 结构Fe3Al合金的晶格动力学性能, 包括晶格常数、形成热、 弹性常数、 声子谱、 态密度、 摩尔定容热容、 德拜温度和热膨胀系数等, 并将计算结果与已有实验数据和其他理论计算结果进行了比较。 计算所得声子谱相对于其他理论计算结果而言,与实验值的符合程度更好; 计算的热膨胀量在低温区与实验结果基本一致, 而在高温区明显偏低于实验结果。
关键字: 分析型嵌入原子模型; D03 结构Fe3Al合金; 晶格动力学性能
atom method for D03 type Fe3Al alloy
(Department of Applied Physics, Hunan University, Changsha 410082, China)
Abstract:Using the modified analytical embedded atom method (MAEAM), the physical properties of D03 type Fe3Al alloy, including the lattice constant, formation heat, elastic constants, phonon dispersion curves, density of states, molar heat capacity at constant volume, Debye temperature and thermal expansion, were calculated. The calculated results were compared with the experimental data and those obtained by others. The calculated phonon spectra are more reasonable than those obtained by other experimental data. The calculated thermal expansion is in good agreement with the experimental data at low temperature, and lower at high temperature.
Key words: analytical embedded atom method; D03 type Fe3Al alloy; lattice dynamical properties