Extension of Kinetic Monte Carlo Simulation Framework to Multilayer Graphene and Graphite Oxidation

Simon Schmitt, Rui Fu, Alexandre Martin

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations

Abstract

An existing Kinetic Monte Carlo (KMC) framework for simulating carbon oxidation on graphene surfaces is extended to multilayer graphene and graphite. The phenomenology of multi-dimensional effects, both physical and chemical, are discussed based on existing experimental findings. The physical blockage of oxygen adsorption on subsurface carbon layers through the upper surface layers is identified as the key process causing three-dimensional pitting of carbon surfaces due to oxidation. We provide some of the details for the implementation of this process to extend our KMC framework. After that, oxidation of multilayer graphene with aligned monovacancy defects across layers is simulated, showing pitting of the carbon material not only across the top carbon surface layer, but also in depth into the bulk carbon material. For validation purposes, simulated pits are compared to experimental electron microscopic images of oxidized graphite surfaces, and in-depth pitting rates in the surface normal direction are evaluated. We observe both deep and shallow pit topologies based on reaction conditions. This shows the capability of the new KMC framework to simulate oxidation of complex three dimensional carbon surfaces from first principles, which is important for modelling carbon oxidation in ablative thermal protection systems.

Original languageEnglish
Title of host publicationAIAA SciTech Forum 2022
DOIs
StatePublished - 2022
EventAIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2022 - San Diego, United States
Duration: Jan 3 2022Jan 7 2022

Publication series

NameAIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2022

Conference

ConferenceAIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2022
Country/TerritoryUnited States
CitySan Diego
Period1/3/221/7/22

Bibliographical note

Funding Information:
This research was supported by the Air Force Office of Scientific Research (AFOSR) through award FA9550-18-1-0261.

Publisher Copyright:
© 2022, American Institute of Aeronautics and Astronautics Inc. All rights reserved.

ASJC Scopus subject areas

  • Aerospace Engineering

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