在不同压强下Al_(75)Ti_(25)液态合金结构转变的分子动力学模拟

Molecular Dynamics Simulation of Amorphization Kinetics in Different Pressure Al_(75)Ti_(25) Alloy

利用分子动力学研究了液态Al75Ti25合金在不同压强(0GPa、5GPa)下的非晶化能力。通过径向分布函数g(r)、键对、HA和多面体指数分析了Al75Ti25合金体系在不同压强(0GPa、5GPa)下的微观结构随温度的变化关系。结果表明:Al75Ti25合金体系压强分别为5GPa、0GPa时,通过快速冷却液态Al75Ti25合金都能形成非晶态合金;而压强在5GPa时,该合金的非晶化转变温度升高,同时温度降到300K时,表征二十面体的HA指数含量达到8.1%,1551键对的含量为28.5%,因此高压强有助于提高Al75Ti25合金体系的玻璃化转变能力。

Basing on molecular dynamics simulation,we have studied the amorphization of Al75Ti25 alloy under the different pressure （0 GPa,5 GPa）.This work gives the microstructures properties,pair-correlation,Honey-Andersen （HA） and Voronoi indices,and temperature dependence with different pressure.The results show that the liquid Al75 Ti25 systems can shift to the amorphous alloy with the same cooling rate under the different pressure 5 GPa and 0 GPa,respectively.But when the pressure is 5 GPa,transition temperature of the amorphous alloy rises; as the temperature lowered to 300 K,Icosahedron representation of Honey-Andersen （HA） raised to 8.1％,1551 pair-correlation reached 28.5 ％.Therefore,the glass transition ability of the Liquid Al75Ti25 amorphous was inproved in high pressure.