TY - JOUR
T1 - A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses
AU - Wang, Mengyi
AU - Anoop Krishnan, N. M.
AU - Wang, Bu
AU - Smedskjaer, Morten M.
AU - Mauro, John C.
AU - Bauchy, Mathieu
N1 - Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/10/15
Y1 - 2018/10/15
N2 - 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.
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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U2 - 10.1016/j.jnoncrysol.2018.04.063
DO - 10.1016/j.jnoncrysol.2018.04.063
M3 - Article
AN - SCOPUS:85046689325
SN - 0022-3093
VL - 498
SP - 294
EP - 304
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
ER -