采用第一性原理分子动力学模拟对高温55％ Al-Zn合金熔体进行研究,给出熔体的结构和动力学性质.结果表明:计算得到的A1-Zn合金熔体的结构因子与实验结果符合较好.在加入Zn原子后,熔体中Al原子的分布变化不大,而Zn原子是随机均匀分布的;熔体中Al-A1配位数与Al-Zn配位数之比约为3:1,与熔体中原子含量的比值基本一致.同时研究表明,Al原子周围的第一近邻原子形成的笼体对Al原子运动的阻碍作用较强.
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