玻璃形成NiZr -体系的分子动力学模拟：扩散系数和临界温度
Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature
摘要：
通过分子动力学（MD）模拟计算，得到了Ni DNi和Zr DZr的扩散系数以及系统的临界温度Tc。采用基于Hausleitner和Hafner的第一原理电子谱结果的NiZr体系参数，采用Stillinger-Weber势模型，在L ~ 26.2埃的盒子中模拟了648个原子的NPT包绕.本模拟是通过数值积分牛顿原子方程来进行的，积分采用五阶预估-校正算法，时间步长dt = 2.5 × 10 ~（-15）s。然后根据模式耦合理论定性地分析了扩散系数和玻璃化转变的临界温度。MCT预测的结果之一是扩散系数的温度依赖性遵循幂律，即Di ~（？）|t-TC|从分析结果发现，Tc ~ 950 K，Ni原子的γ ~ 1.8，Zr原子的γ ~ 2.0。
英文摘要：
The diffusion coefficients of Ni DNi and Zr DZr, and also the critical temperature Tc of the system, as results of data analysis from Molecular Dynamics (MD) Simulation, are presented. An NpT-Ensemble of 648 atoms is simulated in a Box with L ~ 26,2 Angstrom by using Stillinger-Weber potential model with adopting paramaters for NiZr-System that based on results of first-principle electron teori from Hausleitner and Hafner. The present simulations are carried out by numerically integrating the Newtonian equation of atoms, and for integrating a fifth order predictor- corrector algorithm is used with time step dt = 2.5 10-15 s. Then diffusion coefficients and a critical temperature Tc are analyzed qualitatively on the basis of mode- coupling theory (MCT) for glass transition (GT). One of MCT-predictions is that temperature dependence of Diffusion coefficients follows a power-law with non- universal exponent parameter gamma, namely Di ~|T-Tc|^gamma From analysis results it is found that Tc ~ 950 K with gamma ~ 1.8 for Ni-atom and gamma ~ 2.0 for Zr-atom.
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