Simulations of tricalcium silicate dissolution at screw dislocations: Effects of finite crystal size and mechanical interaction potentials

Coopamootoo, Kumaran and Masoero, Enrico 2024. Simulations of tricalcium silicate dissolution at screw dislocations: Effects of finite crystal size and mechanical interaction potentials. Cement and Concrete Research 175 , 107384. 10.1016/j.cemconres.2023.107384

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Abstract

For many minerals in solution, the relationship between dissolution rate and saturation index displays two distinct regimes, one of slow dissolution near equilibrium and the other of fast dissolution far from equilibrium, with stresses at crystallographic defects controlling the transition between the two. This leads to a characteristic sigmoidal curve between dissolution rate and supersaturation. Here, we use kinetic simulations to predict both regimes and the transition between them in finite-sized crystals with embedded screw dislocations for tricalcium silicate. The simulations employ rate equations which depend on chemical potentials and mechanical stresses and allows us to capture the whole sigmoidal rate curve. We also propose a parametrisation of the interaction potentials between Ca 3 SiO 5 particles that returns consistent interfacial energies with water for different facet orientations. Lastly, we explore the impact of different interaction potentials on the resulting rate curves, contributing to the current discussion on engineering materials and defects to control reactivity.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Engineering
Additional Information:	License information from Publisher: LICENSE 1: URL: http://creativecommons.org/licenses/by-nc-nd/4.0/, Start Date: 2025-11-18
Publisher:	Elsevier
ISSN:	0008-8846
Date of Acceptance:	14 November 2023
Last Modified:	06 Jan 2024 02:12
URI:	https://orca.cardiff.ac.uk/id/eprint/164121

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