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Molecular Dynamics Study of the Mechanical Properties of Silica Glass using ReaxFF

SANJIB CHOWDHURY, ROBERT ELDER, TIMOTHY SIRK, BAZLE HAQUE, JAN andZELM and JOHN GILLESPIE, JR.

Abstract


Using molecular dynamics (MD) simulations, we study the mechanical properties of amorphous silica using reactive force field ReaxFF. Amorphous silica is created from crystalline structure through annealing process. Silica model is then subjected to tensile loading to determine mechanical properties. Wide range of strain rates (2.3 × 10ô€¬¼ ô€ô€¬¿ô€¬µ ~ 1.0 × 10ô€¬µô€¬¹ ô€ô€¬¿ô€¬µ) is considered to allow comparison with results reported in the literature for other force fields. Quasi-static modulus obtained from power-law fitting of the low stain rate modulus predicted by ReaxFF is in good agreement with experimental results. A transition strain rate of approximately 2.5 × 10ô€¬µô€¬µ ô€ô€¬¿ô€¬µ is identified where modulus increases rapidly to a plateau level. Tensile strength also increases significantly in this range of strain rate and plateaus at the theoretical upper bound for silica. Damage mechanism at different strain rates is presented.

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