A novel ReaxFF multi-scale method for analyzing the fracture behavior of the CeO2

Huang, Runze; Sun, Yuting; Yang, Zhiqiang; Liu, Yizhi; Yue, Shaofeng

doi:10.1016/j.commatsci.2022.112002

Cited by 4 publications

(2 citation statements)

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“…32 ReaxFF allows for bond breakage and formation through recalibration of partial atomic charges, and has been extensively used for evaluation of fracture. 19,29,30,[36][37][38][39] Use of ReaxFF in this study allows for connection with previous studies on fracture and evaluation of possible reactivity during inelastic relaxation effects. Quasi-2D simulation cells (150 Å x 150 Å x 25 Å) of sodium silicates were created through a melt-and-quench procedure.…”

Section: Methodsmentioning

confidence: 99%

“…The classical MD simulations in this study were performed using a reactive classical MD force field (ReaxFF), 34,35 which was parametrized for amorphous sodium silicates 32 . ReaxFF allows for bond breakage and formation through recalibration of partial atomic charges, and has been extensively used for evaluation of fracture 19,29,30,36–39 . Use of ReaxFF in this study allows for connection with previous studies on fracture and evaluation of possible reactivity during inelastic relaxation effects.…”

Section: Methodsmentioning

confidence: 99%

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Inelastic relaxation processes in amorphous sodium silicates

Rimsza,

Jones

2023

J Am Ceram Soc.

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During fracture amorphous oxides exhibit irreversible processes, including inelastic and non‐recoverable relaxation effects in the process zone surrounding the crack tip. Here, classical molecular dynamics simulations were used with a reactive forcefield to evaluate inelastic relaxation processes in five amorphous sodium silicate compositions. Overall, the 20% Na2O‐SiO2(NS20) composition exhibited the most inelastic relaxation, followed by the 15% Na2O‐SiO2(NS15) composition, the 25% Na2O‐SiO2(NS25) composition, and finally the 10%(NS10) and 30%(NS30) Na2O‐SiO2 compositions. Coordination analysis of the Na+ ions identified that during inelastic relaxation the Na+ ions were increasingly coordinated by non‐bridging oxygens(NBO) for the NS10 and NS15 compositions, which was supported by radial analysis of the O‐Na‐O bond angles surrounding the crack tip. Across the sodium silicate compositional range, two different inelastic relaxation mechanism were identified based on the amount of bridging oxygens(BO) and NBOs in the Na+ ion coordination shell. At lower(NS10) and higher(NS30) sodium compositions, the entire structured relaxed toward the crack tip. In contrast at intermediate sodium concentrations(NS20) the Na+ ion migrates toward the crack tip separately from the network structure. By developing a fundamental understanding of how modified silica systems respond to static stress fields, we will be able to predict how varying amorphous silicate systems exhibit slow crack growth.This article is protected by copyright. All rights reserved

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