Parameterization of ReaxFF potential of Mg/Al/Si/O interaction and investigation of mechanical properties for S-glass

Jejoon Yeon, Sanjib C. Chowdhury, Chaitanya M. Daksha, Donato Belmonte, Adri van Duin, John W. Gillespie

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

New ReaxFF parameters are developed for the description of Mg/Al/Si/O interaction for the Magnesium Aluminosilicate (MAS) glass structure. The training set contains energy curves from equation of state for various Mg/Al/Si/O crystals, valence angle and bond distance scan, and heat of formation for the Mg/Al/Si/O interactions. A semi-automated Genetic Algorithm assisted by Artificial Neural Network is applied for this parametrization. Validation efforts showed the current ReaxFF parameter set can describe the atomistic structure and property of tectosilicate MAS glass including S-glass. Estimated quasi-static modulus of S-glass structure matches well with experimental value. Analysis shows the key of high modulus of S-glass is numerous Mg-BO (Bridge Oxygen) interactions across the Mg-O-AlSi structure. In addition, atomistic origin of high ductility and progressive failure of S-glass is derived from the reconstruction of the atomic structure, forming Mg-BO-Si interactions that delays fracture formation.

Original languageEnglish (US)
Title of host publication36th Technical Conference of the American Society for Composites 2021
Subtitle of host publicationComposites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
EditorsOzden Ochoa
PublisherDEStech Publications
Pages1559-1574
Number of pages16
ISBN (Electronic)9781713837596
StatePublished - 2021
Event36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021 - College Station, Virtual, United States
Duration: Sep 20 2021Sep 22 2021

Publication series

Name36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
Volume3

Conference

Conference36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
Country/TerritoryUnited States
CityCollege Station, Virtual
Period9/20/219/22/21

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites

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