Yeandel, S. orcid.org/0000-0002-6977-1677, Freeman, C. and Harding, J. orcid.org/0000-0001-8429-3151 (2022) A general method for calculating solid/liquid interfacial free energies from atomistic simulations: application to CaSO4.xH2O. The Journal of Chemical Physics, 157 (8). 084117. ISSN 0021-9606
Abstract
We present a general method for computing interfacial free energies from atomistic simulations, which is particularly suitable for solid/liquid interfaces. Our method uses an Einstein crystal as a universal reference state and is more flexible than previous approaches. Surfaces with dipoles, complex reconstructions, and partially dissolved species are all easily accommodated within the framework. It may also be extended to calculating the relative free energies of different phases and other types of defect. We have applied our method to interfaces of bassanite and gypsum with water and obtained interfacial free energies of the order of 0.15 J/m2, of which approximately 50 % is due to entropic contributions. Our calculations of the interfacial free energy of NaCl with water obtained a value of 0.13 J/m2 of which only 19 % is from entropic contributions. We have also predicted equilibrium morphologies for bassanite and gypsum that compare well with experiments and previous calculations.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/) |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/R018820/1 Engineering and Physical Sciences Research Council EP/R029431/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 10 Jun 2022 16:01 |
Last Modified: | 30 Aug 2022 12:23 |
Status: | Published |
Publisher: | American Institute of Physics |
Refereed: | Yes |
Identification Number: | 10.1063/5.0095130 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:187884 |