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

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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

16 Citationer (Scopus)

Resumé

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.

OriginalsprogEngelsk
TidsskriftJournal of Non-Crystalline Solids
Vol/bind498
Sider (fra-til)294-304
Antal sider11
ISSN0022-3093
DOI
StatusUdgivet - 15 okt. 2018

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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

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    Wang, Mengyi ; Krishnan, N. M. Anoop ; Wang, Bu ; Smedskjær, Morten Mattrup ; Mauro, John C. ; Bauchy, Mathieu. / A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses. I: Journal of Non-Crystalline Solids. 2018 ; Bind 498. s. 294-304.
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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.",
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    A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses. / Wang, Mengyi; Krishnan, N. M. Anoop; Wang, Bu; Smedskjær, Morten Mattrup; Mauro, John C.; Bauchy, Mathieu.

    I: Journal of Non-Crystalline Solids, Bind 498, 15.10.2018, s. 294-304.

    Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

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    AU - Wang, Mengyi

    AU - Krishnan, N. M. Anoop

    AU - Wang, Bu

    AU - Smedskjær, Morten Mattrup

    AU - Mauro, John C.

    AU - Bauchy, Mathieu

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    AB - 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.

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    KW - Molecular dynamics

    KW - Structure

    KW - Viscosity

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