(中南大学 材料科学与工程学院，长沙 410083)
摘 要: 利用分子动力学研究Ni3Al和NiAl合金在不同冷速下的凝固过程，分析冷却过程中不同温度下的偶分布函数、能量和体积的变化。研究表明：冷却速率为4×1013 K/s时，Ni3Al形成非晶结构；冷却速率为4×1011 K/s时，Ni3Al在1 100 K左右结构开始发生变化，最终形成晶体结构。冷却速率为4×1013 K/s时，NiAl形成非晶；冷却速率为4×1011 K/s时，NiAl在810 K形成部分的晶体结构。
关键字: Ni3Al与NiAl合金；分子动力学模拟；偶分布函数
solidification process of Ni-Al alloys
（School of Materials Science and Engineering, Central South University, Changsha 410083, China）
Abstract:The solidification processes of Ni3Al and NiAl alloys were studied by molecular dynamics simulation with different cooling rates. The pair correction function at different temperatures, energy and volume changes in the process were analyzed. The results show that with a high cooling rate of 4×1013 K/s, the amorphous structure forms in the Ni3Al alloy; with a lower rate of 4×1011 K/s, the micro structure of the Ni3Al alloy starts to change at about 1 100 K and the crystal structure forms finally. With the cooling rate of 4×1013 K/s, the NiAl alloy is amorphous, while with the cooling rate of 4×1011 K/s, a certain part of crystal structure forms in the NiAl alloy at 810 K.
Key words: Ni3Al and NiAl alloy; molecular dynamics simulation; pair correction function
