Application of the seeding approach to nucleation in a CaO-SiO₂ system for obtaining the parameters for the Classical Nucleation Theory

A valuable numerical tool for screening potential glassmaking recipes

Master thesis (2023)

Authors

W.J.B. Nederstigt Mechanical Engineering

Contributors

M.J.M. Hermans Team Marcel Hermans - Mechanical, Maritime and Materials Engineering (supervisor 1)
F.A. Veer Architectural Technology - Architecture and the Built Environment (supervisor 1)
M.H.F. Sluiter Team Marcel Sluiter - Mechanical, Maritime and Materials Engineering (supervisor 2)
J.A. Minkels (coach)
Faculty
Mechanical Engineering
Copyright: © 2023 Wouter Nederstigt
Molecular Dynamics Glass Seeding Crystallisation LAMMPS Classical Nucleation Theory Wollastonite
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Published Date

30-06-2023

Language

English

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Faculty

Mechanical Engineering

Abstract

For the use of screening potential glassmaking recipes the seeding method has been applied to a Molecular Dynamics simulated CaO-SiO₂ system in order to attain the parameters for the Classical Nucleation Theory and construct a Time-Temperature-Transformation (TTT) diagram. Using this TTT diagram, the non-crystallisation temperature and the critical cooling rate of the material was determined, two quantities important for the prevention of crystallisation during the glassmaking process. The implementation of the seeding method on the CaO-SiO₂ system involved creating a novel local bond order based detection method for distinguishing the crystalline structure of Wollastonite-1A from the glass melt. Regrettably this method had less than desirable precision which resulted in results for the nucleation rate that can only be used qualitatively. In contrast the results for the crystalline growth rate can be used quantitatively, while the resulting TTT diagram again can only be used qualitatively.