液态合金NiAl_3冷却过程中的分子动力学模拟

MOLECULAR DYNAMICS SIMULATIONS OF LIQUID NiAl_3 IN THE COOLING PROCESSES

采用反映原子间多体相互作用的F-S势模型.对液态NiAl3在不同冷却速率下的微观结构及其转变机制进行了分子动力学模拟,得到了不同温度、不同冷速下NiAl3的偶关联函数.结构分析采用键取向序和对分析技术.计算结果表明,冷却速率对液态NiAl3的结构转变有重要影响.给出了不同冷却速率下液态NiAl3结构转变的微观信息.

Using the many-body potential, the rapid cooling processes of the liquid alloy NiAl3 under different velocities were studied by means of molecular dynamics simulation technique. The orientation order parameters and pair analysis technique are used to reveal the structural features. The calculated results indicate that the cooling rate is very important when the liquid NiAl3 solidifies.