ArticleProceedings of the National Academy of Sciences of the United States of America2018
Molecular dynamics simulations of liquid silica crystallization.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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23 citing papers in PubMed.
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- The role of fluctuations in the nucleation process.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
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- Maximum Entropy-Mediated Liquid-to-Solid Nucleation and Transition.Journal of chemical theory and computation · 2025Article
- Layer-by-layer phase transformation in TiNature communications · 2024Article
- Symmetries and asymmetries in the neural encoding of 3D space.Philosophical transactions of the Royal Society of London. Series B, Biological sciences · 2023Review
- Collective Variables for Crystallization Simulations-from Early Developments to Recent Advances.ACS omega · 2023Review
- Thermal conductivity of glasses: first-principles theory and applications.npj computational materials · 2023Article
- Article
- Multistep nucleation of anisotropic molecules.Nature communications · 2021Article
- Temperature-dependent kinetic pathways of heterogeneous ice nucleation competing between classical and non-classical nucleation.Nature communications · 2021Article
- A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbIScience advances · 2021Article
- Physical origin of glass formation from multicomponent systems.Science advances · 2020Article
- Disclosing crystal nucleation mechanism in lithium disilicate glass through molecular dynamics simulations and free-energy calculations.Scientific reports · 2020Article
- Ab initio phase diagram and nucleation of gallium.Nature communications · 2020Article
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4 authors.
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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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