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YEON J.

Last name: YEON J.

2021 (v1)

Publication

Metadata-only

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

Yeon J. Chowdhury S. C. Daksha C. M.

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...

Uploaded on: April 14, 2023