Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics

Ilia Ponomarev, Adri C.T. Van Duin, Peter Kroll

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

We provide a new reactive force field (ReaxFF) for simulations of silicon oxycarbide (SiCO) ceramics and of their syntheses from inorganic polymer precursors. The validity of the force field is extensively tested against experimental and computational thermochemical data. Its performance in simulation at elevated temperatures is gauged by the results of comprehensive ab initio molecular dynamics simulations. We apply the force field to the formation of amorphous SiCO in a simulated polymer pyrolysis. Modeling results are in good agreement with experimental observations and allow new insights into the formation of graphene segregations embedded in an amorphous oxycarbide matrix. The new ReaxFF for Si-C-O-H compounds enables large-scale and long-Time atomistic simulations with unprecedented fidelity.

Original languageEnglish (US)
Pages (from-to)16804-16812
Number of pages9
JournalJournal of Physical Chemistry C
Volume123
Issue number27
DOIs
StatePublished - Jun 10 2019

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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