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利用分子动力学研究了液态铝基合金Al80Fe20和Al80Cu20在800~2200K温度范围内的微观结构和性质的变化.扩散系数的计算结果显示两合金有着不同的动力学行为.温度大约1400K以下液态Al80Cu20的扩散系数随温度的变化比Arrhenius关系所预期的要慢些,所得结果与Brillo研究小组的实验结果基本一致.当液态铝基合金的动力学发生异常变化时,其微观二十面体短程序的含量和作用也发生相应的变化.因此,熔体的奇特动力学行为可能由于其微观局域结构短程序随着温度的变化而异常地改变而引起的.
The molecular structure and properties of Al80Fe20 and Al80Cu20 were investigated by molecular dynamics in the temperature range of 800 ~ 2200 K. The calculated results of diffusion coefficient show that the two alloys have different kinetic behavior. Diffusion coefficient changes with temperature more slowly than Arrhenius relationship expected, and the results are basically consistent with the experimental results of Brillo research group.When the kinetics of liquid aluminum-based alloy abnormal changes, the content of micro icosahedral short program And the corresponding changes also occur.Therefore, the peculiar dynamic behavior of the melt may be due to its short-range micro-structure of the local structure with the temperature changes caused by abnormal changes.