期刊
JOURNAL OF NON-CRYSTALLINE SOLIDS
卷 498, 期 -, 页码 294-304出版社
ELSEVIER
DOI: 10.1016/j.jnoncrysol.2018.04.063
关键词
Empirical potential; Molecular dynamics; Borosilicate glasses; Structure; Viscosity
资金
- Corning Incorporated
- National Science Foundation [1562066]
- Independent Research Fund Denmark [7017-00019]
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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