Monte Carlo simulation of borosilicate glass dissolution using molecular dynamics-generated glass structures

Kerisit, Sebastien; Du, Jincheng

doi:10.1016/j.jnoncrysol.2019.119601

Monte Carlo simulation of borosilicate glass dissolution using molecular dynamics-generated glass structures

Journal Article · Mon Aug 12 00:00:00 EDT 2019 · Journal of Non-Crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2019.119601· OSTI ID:1600992

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Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Pacific Northwest National Laboratory
Univ. of North Texas, Denton, TX (United States)

Atomic-scale insights into borosilicate glass dissolution are vital to the development of waste form corrosion models. While Monte Carlo (MC) simulations have been instrumental in advancing the state of knowledge, all simulations to date have relied on lattices to represent the glass structure, potentially introducing artifacts. A new approach (amorphous MC approach) was developed whereby glass structures generated from molecular dynamics simulations were used as starting points for MC simulations. Correlations between dissolution rate and structural features were revealed in MC simulations of sodium borosilicate glasses that covered a wide compositional range. Notably, the lattice MC approach predicted the fraction of tetrahedral boron to have a lesser influence on the dissolution rate than computed with the amorphous MC approach. The lattice MC simulations further overestimated the dissolution rate for a given glass composition. These findings illustrate the importance of using truly amorphous structures in MC simulations of glass corrosion.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Univ. of North Texas, Denton, TX (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE); USDOE Office of Electricity Delivery and Energy Reliability (OE), Power Systems Engineering Research and Development (R&D) (OE-10); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division

Grant/Contract Number:: SC0016584; AC05-76RL01830

OSTI ID:: 1600992

Alternate ID(s):: OSTI ID: 1577076
OSTI ID: 1691660

Journal Information:: Journal of Non-Crystalline Solids, Journal Name: Journal of Non-Crystalline Solids Journal Issue: C Vol. 522; ISSN 0022-3093

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
Dissolution mechanisms
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Monte Carlo simulation of borosilicate glass dissolution using molecular dynamics-generated glass structures

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References (34)

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