B2FeAl合金晶格动力学的嵌入原子模型计算

Lattice Dynamics Study of B2 FeAl Alloy by Using the Embedded Atom Method

摘要:

应用改进分析型EAM模型，系统计算了B2FeAl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、比热、德拜温度和热膨胀系数等，并将计算结果与已有实验数据及其他理论计算结果进行了比较。总的来说，仅从合金组成元素的性质出发，不涉及合金本身性质而构建的改进分析型EAM模型成功地描述了B2FeAl合金原子间的相互作用，所得计算结果与实验值符合很好。

Abstract:

Using the modified analytical embedded atom method (MAEAM), the lattice dynamical properties of B2 FeAl alloy, including the lattice constant, formation heat, elastic constants, phonon dispersion curves, density of states, specific heat, Debye temperature and linear expansion coefficient, have been calculated. The results are compared with the experimental data, as well as with the existing theoretical calculations. The present calculated results are in good agreement with the experimental data and those calculated by others.