ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems

By Adri C. T. van Duin, Alejandro Strachan, Shannon F. Stewman, Qingsong Zhang, Xin Xu, William A. Goddard III. 2003

928 citations recorded by the source corpus.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/53268bc00a66863af42a757d3519a497140c7f07

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In Materials Chemistry

1. Robert J. Flatt
2. P. Bowen
3. Denvid Lau
4. A. Kalinichev
5. Sungwook Hong
6. Hendrik Heinz
7. Wei Jian
8. Michael J. Janik

Citations in the corpus

• Nano-engineering of construction materials using molecular dynamics simulations: Prospects and challenges (2018, methodology): “Hydration of C3S with substitutional impurities has been studied via density functional theory (DFT) calculations and ReaxFF simulations [20].”
• cemff: A force field database for cementitious materials including validations, applications and opportunities (2017, background): “T van Duin and coworkers to investigate combustion reactions [62] and was rapidly adapted to the investigation of inorganic materials [108].”
• The ReaxFF reactive force-field: development, applications and future directions (2016, result): “It is important to note, however, that the 2008 functional form is different from the original 2001 ReaxFF hydrocarbon description,(1) as well as from the 2003 extension to silicon and silica.(3) Although conceptually similar to the current 2008-C/H/O functional form, the 2001 hydrocarbon descriptio”