Bollada, PC, Men, H, Fang, C et al. (3 more authors) (2019) A novel route to the coupling of molecular dynamics and phase-field simulations of crystal growth. In: IOP Conference Series : Materials Science and Engineering. Joint 5th International Conference on Advances in Solidification Processes (ICASP-5) & 5th International Symposium on Cutting Edge of Computer Simulation of Solidification, Casting and Refining (CSSCR-5), 17-21 Jun 2019, Salzburg, Austria. IOP Publishing
Abstract
Molecular dynamic simulations, ab initio (DFT) calculations and experimental evidence suggests that there is a liquid-solid transition region which may be characterised by an order parameter. In this interface region the order parameter is not observed to be symmetrical, rather it tends to be steep on the solid side and exponentially decreasing on the liquid side. The order parameter in phase field computations is, to date, always assumed to give a symmetrical interface region. Hence, we ask how to extend the phase field model to give a profile that fits this data, and how such a model affects the simulation.
Metadata
Item Type: | Proceedings Paper |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | Published under licence by IOP Publishing Ltd. Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. To view a copy of this license, visit https://creativecommons.org/licenses/by/3.0/. |
Keywords: | crystal formation; diffuse interface; alloy solidification |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Computing (Leeds) |
Funding Information: | Funder Grant number EPSRC EP/N007638/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 09 Apr 2019 09:53 |
Last Modified: | 25 Jun 2023 21:47 |
Status: | Published |
Publisher: | IOP Publishing |
Identification Number: | 10.1088/1757-899X/529/1/012032 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:144677 |
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