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中文摘要：
运用从头算分子动力学法模拟了Ni-Ta二元合金体系的熔体特性,得到了它们的双体分布函数、键角分布函数及键对等结构信息和体系各原子的扩散系数。结果表明,随着Ta原子在Ni熔体中的含量增加,体系结构逐渐发生变化,由二十面体占优的5轴对称结构转变为4轴对称结构,键角分布逐渐由55毅和107毅两个峰值,变化为59毅和111毅。同体系Ta原子的扩散系数均小于Ni原子,而液态Ni随Ta原子含量的增加而增加。
英文摘要：
The properties of Ni-Ta alloys liquid were studied by ab initio molecular dynamics simulations. The properties like pair distribution function, bond pair distribution, angle bond-angle distribution function and diffusion properties were obtained. The microstructure of Ni-Ta alloys changes with the addition of Ta in the liquid. The 151m-type bond pairs decrease and the 141m increases with the Ta addition. The self-diffusion coefficient of Ni is less than that of Ta, and the liquid Ni increases with the increase of Ta in the alloys.
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