D0_3结构Fe_3Al合金晶格动力学的嵌入原子模型计算  

Physical properties calculated by modified analytical embedded atom method for D0_3 type Fe_3Al alloy

作　　者：孔毅[1] 邓辉球[1] 舒小林[1] 王玲玲[1] 胡望宇[1] 

机构地区：[1]湖南大学应用物理系,长沙410082

出　　处：《中国有色金属学报》2003年第5期1227-1231,共5页The Chinese Journal of Nonferrous Metals

基　　金：教育部跨世纪优秀人才基金资助项目 ;湖南省自然科学基金资助项目 (0 0JJY2 0 0 8)

摘　　要：应用改进分析型嵌入原子模型 ,系统地计算了D0 3 结构Fe3 Al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。Using the modified analytical embedded atom method (MAEAM), the physical properties of D0_3 type Fe_3Al 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.

关 键 词：FE3AL合金 D03结构 晶格动力学性能 分析型嵌入原子模型 晶格常数 形成热 弹性常数 声子谱 态密度 

分 类 号：TG111[金属学及工艺—物理冶金]