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

Abstract

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 temperaturemore » 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.« less

Authors:

Lu, Xiaonan ^[1]; Deng, Lu ^[1]; Du, Jincheng  ^[1]

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+ Show Author Affiliations

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

Publication Date:

Sat Apr 21 00:00:00 EDT 2018

Research Org.:

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

Sponsoring Org.:

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

OSTI Identifier:

1902972

Alternate Identifier(s):

OSTI ID: 1548414

Grant/Contract Number:  

SC0016584

Resource Type:

Accepted Manuscript

Journal Name:

Journal of Non-Crystalline Solids

Additional Journal Information:

Journal Volume: 491; Journal ID: ISSN 0022-3093

Publisher:

Elsevier

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; soda lime silicate glass; zirconia; glass structure; molecular dynamics simulation; ionic diffusion; mechanical property