A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses

Mengyi Wang, N. M. Anoop Krishnan, Bu Wang, Morten M. Smedskjaer, John C. Mauro, Mathieu Bauchy

Research output: Contribution to journalArticle

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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 languageEnglish (US)
Pages (from-to)294-304
Number of pages11
JournalJournal of Non-Crystalline Solids
Volume498
DOIs
StatePublished - Oct 15 2018

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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