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

29 Citations (Scopus)

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

Fingerprint

Borosilicate glass
borosilicate glass
Molecular dynamics
molecular dynamics
Computer simulation
Radioactive Waste
Silicates
Glass
Atoms
Borates
Boron
Shear viscosity
simulation
glass
radioactive wastes
Radioactive wastes
borates
Chemical analysis
immobilization
coordination number

All Science Journal Classification (ASJC) codes

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

Cite this

Wang, Mengyi ; Anoop Krishnan, N. M. ; Wang, Bu ; Smedskjaer, Morten M. ; Mauro, John C. ; Bauchy, Mathieu. / A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses. In: Journal of Non-Crystalline Solids. 2018 ; Vol. 498. pp. 294-304.
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A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses. / Wang, Mengyi; Anoop Krishnan, N. M.; Wang, Bu; Smedskjaer, Morten M.; Mauro, John C.; Bauchy, Mathieu.

In: Journal of Non-Crystalline Solids, Vol. 498, 15.10.2018, p. 294-304.

Research output: Contribution to journalArticle

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