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Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF

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Abstract

Assessment of the empirical reactive force field ReaxFF to predict the formation of amorphous silica from its crystalline structure and the determination of mechanical properties under tension using molecular dynamics simulations is presented. Detailed procedures for preparing amorphous silica from crystalline silica are presented and the atomic structure is in good agreement with experimental results. Tensile properties of silica are predicted over a wide range of strain rates (2.3 × 108 s−1–1.0 × 1015 s−1) allowing 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 \( 2.5 \times 10^{11} {\text{s}}^{ - 1} \) 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. A detailed study is presented to understand the mechanisms associated with strain rate effects on the overall stress–strain response of silica. Bond breakage which evolves into void growth leading to failure is predicted to occur at approximately 27 % strain for all strain rates. Stress relaxation simulations indicates that the transition strain rate occurs when the characteristic time for high-strain rate loading and stress relaxation times are the same order. The effects of cooling rate and temperature on the structure and the stress–strain response of the silica glass are also investigated. Low-cooling rate and low-cooling temperature enhance the properties of silica.

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Acknowledgements

Research was sponsored by the Army Research Laboratory and was accomplished under Cooperative Agreement Number W911NF-12-2-0022. The views and conclusions contained 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 U.S. Government. The U.S. Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein. We would like to thank Dr. Joseph C. Fogarty and Dr. Adri C. T. van Duin for providing us the optimized ReaxFF parameters set for silica. We would also like to thank Dr. Robert M. Elder and Dr. Teresa Paramo for helpful discussion on void analysis.

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Correspondence to Sanjib C. Chowdhury.

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Appendix: relaxation data

Appendix: relaxation data

See Figs. 17, 18, 19, 20, and 21.

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Chowdhury, S.C., Haque, B.Z.(. & Gillespie, J.W. Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF. J Mater Sci 51, 10139–10159 (2016). https://doi.org/10.1007/s10853-016-0242-8

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