Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations

Lu, Xiaonan; Deng, Lu; Du, Jincheng

doi:10.1016/j.jnoncrysol.2018.04.013

Effect of ZrO₂ on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations

Journal Article · Sat Apr 21 00:00:00 EDT 2018 · Journal of Non-Crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2018.04.013· OSTI ID:1902972

Lu, Xiaonan ^[1]; Deng, Lu ^[2]; ^[2]

Univ. of North Texas, Denton, TX (United States); University of North Texas
Univ. of North Texas, Denton, TX (United States)

Zirconia-containing soda-lime silicate glasses with compositions of xZrO₂-(75-x)SiO₂-15Na₂O-10CaO, where x = 0, 1, 3, 5 and 7, were studied using classical molecular dynamics (MD) simulations to understand the effect of ZrO₂/SiO₂ substitution on the short-, medium-range glass structures, and properties such as ionic diffusion and mechanical behaviors of these glasses. Local environments of Zr⁴⁺ and other cations such as bond distance and cation–oxygen coordination number as a function of composition were systematically analyzed from pair distribution function and bond angle distribution calculations. It was found that Zr—O bond distance is around 2.12 Å and zirconium coordination number is around 6, forming slightly distorted [ZrO₆] octahedron, with both showing little changes with composition. Silicon maintains perfectly four-fold coordinated with a Sisingle bondO bond distance of 1.61 Å throughout the glass series. Medium-range structural information (e.g., Qn distribution, network connectivity and polyhedral linkages) was also studied as a function of ZrO₂ substitution. It was found that [ZrO₆] enters the glass-forming network through corner-sharing with [SiO₄]. Both Na⁺ and Ca²⁺ act as charge compensators of [ZrO₆] with slightly higher preference of the latter. Addition of zirconia was found to impact the properties of the glasses: it increases both the low and high temperature diffusion energy barriers of modifier cations and increases the elastic moduli of the glasses. Furthermore, these changes of properties can be explained by the enhanced glass network due to zirconia incorporation.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of North Texas, Denton, TX (United States)

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

Grant/Contract Number:: SC0016584

OSTI ID:: 1902972

Alternate ID(s):: OSTI ID: 1548414
OSTI ID: 1470567

Journal Information:: Journal of Non-Crystalline Solids, Journal Name: Journal of Non-Crystalline Solids Vol. 491; ISSN 0022-3093

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations

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Effect of ZrO₂ on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations