Study of Glass Forming on Cu60.0Zr32.5Ti7.5 Alloy by Molecular Dynamics Simulation

This paper presents the results of Molecular Dynamics (MD) simulations of Cu60.0Zr32.5Ti7.5 alloy through the open source code LAMMPS. Amorphous samples were produced by quenching the molten metal from 2300 to 300 K. The pair distribution functions of the liquid and solid were calculated. Moreover, the atomic short-range order at 800, 700 and 300 K was obtained by using the Voronoi tesselation method. Cu-centered icosahedral clusters were the prevailing configuration. The tensile stress-strain curve showed that the material present plastic deformation, however, shear bands were not observed in the MD simulation. The evolution of viscosity in temperatures higher than its glass transition temperature was also determined. Furthermore, the fragility of the alloy at glass temperature was evaluated.本文报道了采用开源代码LAMMPS对Cu₆₀.₀Zr₃₂.₅Ti₇.₅合金开展分子动力学（Molecular Dynamics）模拟的研究结果。研究人员通过将熔融金属从2300 K淬火至300 K的方法制备了非晶试样，计算了该合金液态与固态的对分布函数。此外，采用沃罗诺伊镶嵌（Voronoi tesselation）方法获取了800 K、700 K与300 K下的原子短程有序结构，其中以铜为中心的二十面体团簇为优势构型。拉伸应力-应变曲线结果表明该材料表现出塑性变形特征，但本次MD模拟未观察到剪切带。本研究还测定了该合金在高于其玻璃转变温度区间的黏度演化行为，并评估了该合金在玻璃转变温度下的玻璃转变脆性。