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Abstract
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential that shows a good transferability over a wide range of borosilicate glasses—ranging from pure silicate to pure borate end members—while relying on a simple formulation and a constant set of energy parameters. In particular, we show that our new potential accurately predicts the compositional dependence of the average coordination number of boron atoms, glass density, overall short-range and medium-range order structure, and shear viscosity values for several borosilicate glasses and liquids. This suggests that our new potential could be used to gain new insights into the structure of a variety of advanced borosilicate glasses to help elucidate composition-structure-property relationships—including in complex nuclear waste immobilization glasses.
Original language | English |
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Journal | Journal of Non-Crystalline Solids |
Volume | 498 |
Pages (from-to) | 294-304 |
Number of pages | 11 |
ISSN | 0022-3093 |
DOIs | |
Publication status | Published - 15 Oct 2018 |
Keywords
- Borosilicate glasses
- Empirical potential
- Molecular dynamics
- Structure
- Viscosity
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Dive into the research topics of 'A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses'. Together they form a unique fingerprint.Projects
- 1 Finished
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Tailoring the Structure of Disordered Solids using Statistical Mechanics
Smedskjær, M. M. (PI) & Bødker, M. S. (Project Participant)
01/09/2017 → 31/08/2021
Project: Research