Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters

结晶 元动力学 成核 材料科学 偏压 工作(物理) 热力学 Crystal(编程语言) 化学物理 统计物理学 计算机科学 分子动力学 物理 化学 计算化学 电压 量子力学 程序设计语言
作者
Federica Lodesani,Maria Cristina Menziani,Shingo Urata,Alfonso Pedone
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:156 (19) 被引量:5
标识
DOI:10.1063/5.0089183
摘要

Metadynamics (MetaD) is a useful technique to study rare events such as crystallization. It has been only recently applied to study nucleation and crystallization in glass-forming liquids such as silicates, but the optimal set of parameters to drive crystallization and obtain converged free energy surfaces is still unexplored. In this work, we systematically investigated the effects of the simulation conditions to efficiently study the thermodynamics and mechanism of crystallization in highly viscous systems. As a prototype system, we used fused silica, which easily crystallizes to β-cristobalite through MetaD simulations, owing to its simple microstructure. We investigated the influence of the height, width, and bias factor used to define the biasing Gaussian potential, as well as the effects of the temperature and system size on the results. Among these parameters, the bias factor and temperature seem to be most effective in sampling the free energy landscape of melt to crystal transition and reaching convergence more quickly. We also demonstrate that the temperature rescaling from T > Tm is a reliable approach to recover free energy surfaces below Tm, provided that the temperature gap is below 600 K and the configurational space has been properly sampled. Finally, albeit a complete crystallization is hard to achieve with large simulation boxes, these can be reliably and effectively exploited to study the first stages of nucleation.
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