期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 115, 期 21, 页码 5348-5352出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1803919115
关键词
silica; crystallization; metadynamics; free energy calculations; classical nucleation theory
资金
- National Center for Computational Design and Discovery of Novel Materials (MARVEL) - Swiss National Science Foundation
- European Union [ERC-2014-AdG-670227/VARMET]
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 beta-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 beta-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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