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采用分子动力学模拟技术研究了液态Ni50 Al50 合金在不同冷速下的凝固特点 ,模拟采用EAM作用势 ,计算了不同温度 ,不同冷速下Ni50 Al50 的偶分布函数。结果表明EAM作用势能很好地描述液态Ni50 Al50 的无序结构 ,在快速凝固条件下 ,液态Ni50 Al50 形成非晶 ,当冷速较慢时 ,液态Ni50 Al50 形成晶体 ,分析了不同冷速下体系的相变热力学及相变动力学特点。最后采用液固两层构型法 ,清楚地观察到Ni50 Al50 晶体生长的全过程。
The molecular dynamics simulations were used to study the solidification behavior of liquid Ni50Al50 alloy under different cooling rates. The potential distribution of Ni50Al50 at different temperatures and cooling rates was simulated using EAM potential. The results show that the potential energy of EAM can well describe the disordered structure of liquid Ni50Al50. Under the condition of rapid solidification, the liquid Ni50Al50 is amorphous. When the cooling rate is slow, the liquid Ni50Al50 forms crystals. Phase transition thermodynamics and kinetics of phase transition. Finally, liquid-solid two-layer configuration method was used to clearly observe the whole process of Ni50Al50 crystal growth.