(中南大學 材料科學與工程學院，長沙 410083)
摘 要: 利用分子動力學研究Ni3Al和NiAl合金在不同冷速下的凝固過程，分析冷卻過程中不同溫度下的偶分布函數(shù)、能量和體積的變化。研究表明：冷卻速率為4×1013 K/s時，Ni3Al形成非晶結(jié)構(gòu)；冷卻速率為4×1011 K/s時，Ni3Al在1 100 K左右結(jié)構(gòu)開始發(fā)生變化，最終形成晶體結(jié)構(gòu)。冷卻速率為4×1013 K/s時，NiAl形成非晶；冷卻速率為4×1011 K/s時，NiAl在810 K形成部分的晶體結(jié)構(gòu)。
關鍵字: Ni3Al與NiAl合金；分子動力學模擬；偶分布函數(shù)
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
