New insights into the structure of sodium silicate glasses by force-enhanced atomic refinement

Qi Zhou, Tao Du, Lijie Guo, Morten Mattrup Smedskjær, Mathieu Bauchy*

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Abstrakt

Atomistic simulations can offer direct access to the atomic structure of glasses, which is otherwise invisible from conventional experiments. However, molecular dynamics (MD) simulations of glasses based on the melt-quenching technique remain plagued by the use of high cooling rates, while reverse Monte Carlo (RMC) modeling can yield non-unique solutions. Here, we adopt the force-enhanced atomic refinement (FEAR) method to overcome these limitations and decipher the atomic structure of a sodium silicate glass. We show that FEAR offers an unprecedented description of the atomic structure of sodium silicate, wherein the simulated configuration simultaneously exhibits enhanced agreement with experimental diffraction data and higher energetic stability as compared to those generated by MD or RMC. This result allows us to reveal new insights into the atomic structure of sodium silicate glasses. Specifically, we show that sodium silicate glasses exhibit a more ordered medium-range order structure than previously suggested by MD simulations. These results pave the way toward an increased ability to accurately describe the atomic structure of glasses.

OriginalsprogEngelsk
Artikelnummer120006
TidsskriftJournal of Non-Crystalline Solids
Vol/bind536
Antal sider10
ISSN0022-3093
DOI
StatusUdgivet - 15 maj 2020

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