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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Molecular dynamics computation of the dynamical structure factor of a Lennard-Jones glass: Propagation of acoustic modes at the nm-scale
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Molecular dynamics computation of the dynamical structure factor of a Lennard-Jones glass: Propagation of acoustic modes at the nm-scale

机译：Lennard-Jones玻璃的动力学结构因子的分子动力学计算：纳米级声模的传播。

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摘要

The collective vibrational atomic dynamics of metallic glasses is a longstanding subject of debate. The ori gin of the excess of vibrational modes known as the Boson peak is not clear, though it appears to be con nected to the so-called quasi-localized eigen-modes of the vibrational spectrum. However, it has not yet been shown if this is an universal phenomenon affecting all classes of glasses. Computation of the dynam ical structure factor by molecular dynamics (MD) may allow us to analyse the factors influencing the fea tures of the Boson peak. Here we report a procedure to compute the vibrational density of states (VDOS), which was used to analyse the vibrational spectrum of Lennard-Jones glasses. Via the current-current correlation function, we obtain the dynamic structure factor. In order to reach the momentum values accessible experimentally, MD simulations must be performed in large enough boxes. Furthermore, the atomic dynamics must be recorded for times long enough so as to gain access to the experimental energy spectrum regime, thus implying a large computational effort. Results of this simulation will be compared to those obtained via exact diagonalization methods reported by Derlet et al. [Eur. J. Phys. B 85 (2012) 148] as well as to experimental data from Inelastic Scattering.
机译：金属玻璃的集体振动原子动力学是一个长期争论的话题。虽然被认为与振动谱的所谓准局部本征模有关，但尚无明确的被称为玻色子峰的振动模的起源。但是，这是否是影响所有类型眼镜的普遍现象，尚未得到证实。通过分子动力学（MD）计算动力学结构因子可以使我们分析影响玻色子峰特征的因素。在这里，我们报告了一种计算状态振动密度（VDOS）的过程，该过程用于分析Lennard-Jones眼镜的振动光谱。通过电流-电流相关函数，我们获得了动态结构因子。为了达到实验可访问的动量值，必须在足够大的盒子中执行MD模拟。此外，必须记录原子动力学足够长的时间，以便获得对实验能谱范围的访问，从而意味着需要大量的计算工作。该模拟的结果将与通过Derlet等人报道的精确对角化方法获得的结果进行比较。 [欧元。 J.物理B 85（2012）148]以及非弹性散射的实验数据。

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