New interaction potentials for alkaline earth silicate and borate glasses

Shih, Yueh-Ting; Sundararaman, Siddharth; Ispas, Simona; Huang, Liping

doi:10.1016/j.jnoncrysol.2021.120853

New interaction potentials for alkaline earth silicate and borate glasses

Journal Article · Fri Apr 16 00:00:00 EDT 2021 · Journal of Non-Crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2021.120853· OSTI ID:1830639

^[1]; Sundararaman, Siddharth ^[2]; Ispas, Simona ^[3]; Huang, Liping ^[1]

Rensselaer Polytechnic Inst., Troy, NY (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
University of Montpellier (France)

New interaction potentials were developed for molecular dynamics simulations to study the role of Mg and Ca in modifying the structure and properties of alkaline earth silicates and borates. Competition between the depolymerization of the silica network and the formation of new bonds between oxygen atoms and modifiers leads to the enhancement of the elastic moduli with increasing modifier content in alkaline earth silicate glasses. Compared with calcium silicate, the higher elastic moduli of magnesium silicate result from a higher connectivity of the overall glass network due to the incorporation of fourfold coordinated magnesium and a more rigid connection between oxygen atoms and modifiers. In contrast to the silicates, the effect of modifier on the elastic moduli of alkaline earth borates is dominated by the formation of fourfold coordinated boron (N₄). Calcium borate with higher N₄ shows a more rigid network structure and higher elastic moduli.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1830639

Journal Information:: Journal of Non-Crystalline Solids, Journal Name: Journal of Non-Crystalline Solids Vol. 565; ISSN 0022-3093

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
alkaline earth borate
alkaline earth silicate
elastic properties
interaction potential
molecular dynamics simulation
structure

New interaction potentials for alkaline earth silicate and borate glasses

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