TY - GEN
T1 - Parameterization of ReaxFF potential of Mg/Al/Si/O interaction and investigation of mechanical properties for S-glass
AU - Yeon, Jejoon
AU - Chowdhury, Sanjib C.
AU - Daksha, Chaitanya M.
AU - Belmonte, Donato
AU - van Duin, Adri
AU - Gillespie, John W.
N1 - Funding Information:
Research was sponsored by the Army Research Laboratory and was accomplished under Cooperative Agreement Number W911NF-12-2-0022. The views and conclusions in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the Army Research Laboratory or the US Government. The US Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein. Authors especially acknowledge Dr. Alfonso Pedone, and Dr. Laurent Cormier for helpful discussions and suggestions. Also, we appreciate the assistance of Mr. Michael Hemphill in the analysis of the data.
Publisher Copyright:
© 36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021.
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
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M3 - Conference contribution
AN - SCOPUS:85120474701
T3 - 36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
SP - 1559
EP - 1574
BT - 36th Technical Conference of the American Society for Composites 2021
A2 - Ochoa, Ozden
PB - DEStech Publications
T2 - 36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
Y2 - 20 September 2021 through 22 September 2021
ER -