Development of boron oxide potentials for computer simulations of multicomponent oxide glasses

Deng, Lu; Du, Jincheng

doi:10.1111/jace.16082

Development of boron oxide potentials for computer simulations of multicomponent oxide glasses

Journal Article · 08 October 2018 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.16082· OSTI ID:1566708

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Department of Materials Science and Engineering University of North Texas Denton Texas

Molecular dynamics and related atomistic computer simulations are effective ways in studying the structures and structure–property relations of glass materials. However, simulations of boron oxide (B₂O₃)-containing oxide glasses pose a challenge due to the lack of reliable empirical potentials. This paper reports development of a set of partial charge pairwise composition-dependent potentials for boron-related interactions that enable simulations of multicomponent borosilicate glasses, together with some of the existing parameters. This set of potentials was tested in sodium borate glasses and sodium borosilicate glasses and it is shown capable to describe boron coordination change with glass composition in wide composition ranges. Structure features such as boron N₄ value, density, Q_n species distribution, fraction of non-bridging oxygen around boron and silicon, total correlation function, and bond angle distribution function were calculated and compared with available experimental data. Mechanical properties of the simulated glasses calculated with the new potential also show good agreement with experiments. Therefore, this new set of potential can be used to simulate boron oxide-containing multicomponent glasses including those with wide industrial and technology applications.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD); The Ohio State Univ., Columbus, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0016584

OSTI ID:: 1566708

Journal Information:: Journal of the American Ceramic Society, Vol. 102, Issue 5; ISSN 0002-7820

Publisher:: American Ceramic Society

Country of Publication:: United States

Language:: English

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