论文标题
使用交换Monte Carlo的Kob-Andersen模型的稳定玻璃构造
Stable glassy configurations of the Kob-Andersen model using swap Monte Carlo
论文作者
论文摘要
交换蒙特卡洛算法允许为多种玻璃形式制备高度稳定的玻璃配置，但对于某些型号，例如研究了众多研究的二进制Kob-Andersen（KA）混合物，效率低下。我们最近开发了对KA模型的概括，在该模型中交换可能非常有效。在这里，我们表明，这些模型又可以用来以无计算成本在原始KA模型中大大增强玻璃配置的稳定性。我们成功地在均衡中成功地制定了几种数值策略，以实现这一目标，并展示如何优化它们。我们提供了几种物理测量值，表明所提出的算法在KA模型中大大提高了机械和热力学稳定性，包括向脆性屈服行为的过渡。因此，我们的结果为使用KA模型对稳定眼镜的未来研究铺平了道路。
The swap Monte Carlo algorithm allows the preparation of highly stable glassy configurations for a number of glass-formers, but is inefficient for some models, such as the much studied binary Kob-Andersen (KA) mixture. We have recently developed generalisations to the KA model where swap can be very effective. Here, we show that these models can in turn be used to considerably enhance the stability of glassy configurations in the original KA model at no computational cost. We successfully develop several numerical strategies both in and out of equilibrium to achieve this goal and show how to optimise them. We provide several physical measurements indicating that the proposed algorithms considerably enhance mechanical and thermodynamic stability in the KA model, including a transition towards brittle yielding behaviour. Our results thus pave the way for future studies of stable glasses using the KA model.
