Ti100-xAlx合金快速凝固的分子动力学模拟

    Molecular Dynamics Simulation on Rapid Solidification of Ti100-xAlx Alloy

    • 摘要: 应用分子动力学对液态Ti100-xAlxx=10,25,50,75,90)合金的快速凝固过程进行了模拟,并通过双体分布函数和HA键型指数法分析了凝固过程中熔体微观结构的演变特性。合金平均原子体积随温度变化的曲线表明,在5×1012K/s冷速下,合金都形成了非晶结构;合金在降温过程中的双体分布函数显示出非晶的典型特征;合金成分对于微观结构和非晶形成能力有显著影响,Ti25Al75合金的非晶形成能力最强,同时含有最多的表征二十面体结构的键对。

       

      Abstract: The rapid solidification process of liquid Ti100-xAlxx=10,25,50,75,90) alloys was simulated by using molecular dynamics.And the evolution characteristics of melt microstructure during solidification were analyzed by the double body distribution function and HA (Honeycutt-Anderson) bond type index method.The curves of the average atomic volume with temperature show that at the cooling rate of 5×1012K/s,all rapidly solidified alloys are amorphous.The double-body distribution function of the alloy during cooling shows the typical characteristics of amorphous.The alloy composition has significant influence on microstructure and amorphous forming ability.The Ti25Al75 alloy has the strongest amorphous forming ability and contains the most bond pairs that characterize the icosahedral structure.

       

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