Molecular dynamics simulations of liquid silica crystallization
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Date
2018-05-22
Publication Type
Journal Article
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yes
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Abstract
Silica is one of the most abundant minerals on Earth and is widely used in many fields. Investigating the crystallization of liquid silica by atomic simulations is of great importance to understand the crystallization mechanism; however, the high crystallization barrier and the tendency of silica to form glasses make such simulations very challenging. Here we have studied liquid silica crystallization to β-cristobalite with metadynamics, using X-ray diffraction (XRD) peak intensities as collective variables. The frequent transitions between solid and liquid of the biased runs demonstrate the highly successful use of the XRD peak intensities as collective variables, which leads to the convergence of the free-energy surface. By calculating the difference in free energy, we have estimated the melting temperature of β-cristobalite, which is in good agreement with the literature. The nucleation mechanism during the crystallization of liquid silica can be described by classical nucleation theory.
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published
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Volume
115 (21)
Pages / Article No.
5348 - 5352
Publisher
National Academy of Sciences
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Subject
silica; crystallization; metadynamics; free-energy calculations; classical nucleation theory
Organisational unit
03575 - Parrinello, Michele (ehemalig) / Parrinello, Michele (former)