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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Quantitative tests of mode-coupling theory for fragile and strong glass formers
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Quantitative tests of mode-coupling theory for fragile and strong glass formers

机译：易碎和坚固的玻璃成型器的模式耦合理论的定量测试

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We calculate for a binary mixture of Lennard-Jones particles the time dependence of the solution of the mode-coupling equations in which the full wave vector dependence is taken into account. In addition we also take into account the short time dynamics, which we model with a simple memory kernel. We find that the so obtained solution agrees very well with the time and wave vector dependence of the coherent and incoherent intermediate scattering functions as determined from molecular dynamics computer simulations. Furthermore we calculate the wave vector dependence of the Debye-Waller factor for a realistic model of silica and compare these results with the ones obtained from a simulation of this model. We find that if the contribution of the three point correlation function to the vertices of the memory kernel are taken into account, the agreement between theory and simulation is very good. Hence we conclude that mode coupling theory is able to give a correct quantitative description of the caging phenomena in fragile as well as strong glass-forming liquids. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 27]
机译：我们为Lennard-Jones粒子的二元混合物计算了模式耦合方程解的时间相关性，其中考虑了全波矢量相关性。此外，我们还考虑了短时动态特性，我们使用简单的内存内核对其进行建模。我们发现，如此获得的解决方案与从分子动力学计算机仿真确定的相干和非相干中间散射函数的时间和波矢量依赖性非常吻合。此外，对于真实的二氧化硅模型，我们计算了Debye-Waller因子对波矢量的依赖性，并将这些结果与从该模型的仿真中获得的结果进行比较。我们发现，如果考虑到三点相关函数对存储内核顶点的贡献，则理论与仿真之间的一致性非常好。因此，我们得出结论，模式耦合理论能够对脆性和强玻璃形成液体中的笼统现象给出正确的定量描述。 （C）2002 Elsevier Science B.V.保留所有权利。 [参考：27]

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