Phase field modelling of crystal growth of NaCl in two dimensions
Date
14/05/2023Metadata
Show full item recordAbstract
Modelling crystal growth is important for example in crystal engineering, materials science, and the life sciences. Molecular modelling techniques can provide fundamental insights into the atomic processes underlying crystal growth but do not always give direct information about growth rates and growth modes on spatial and temporal scales relevant in nature and for applications. The phase-field (PF) approach is a relatively simple model that can provide results on length and time scales directly comparable to experiments, but it has not extensively been employed to investigate crystallization of ionic solids, and not many quantitative results have been reported. In the present study we model the growth of cubic NaCl crystals in two dimensions. We have used small crystal seeds with an appropriate anisotropy term to investigate both the growth speed and the growth mode. Results are compared to experimental data from the literature. The PF model displays the concentration dependent transition from compact to non-compact growth of NaCl reasonably well on spatial and temporal scales that are not easily accessible with other theoretical models.
Citation
Tan , C D & Hähner , G 2023 , ' Phase field modelling of crystal growth of NaCl in two dimensions ' , CrystEngComm , vol. 25 , no. 18 , pp. 2802-2812 . https://doi.org/10.1039/D2CE01640K
Publication
CrystEngComm
Status
Peer reviewed
ISSN
1466-8033Type
Journal article
Description
Funding: Financial support from the University of St. Andrews under a St Leonard's College Scholarship (CDT) is gratefully acknowledged.Collections
Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.