An atomic-scale computational simulation framework for investigating the reaction between gaseous nitrogen with a solid carbon surface is developed. First, a sterically resolved, atomic-scale kinetic mechanism with reaction rates derived from first principles is constructed, using existing Density Functional Theory (DFT) data from literature. This mechanism is then implemented using the Kinetic Monte Carlo (KMC) method. Simulations of the reaction of atomic and molecular nitrogen with a single graphene sheet with pre-existing monovacancy defects show that carbon is exclusively removed as CN from edge carbon atoms, leading to pitting of the carbon surface. The simulations are validated by comparison to carbon nitridation experiments on the atomic (molecular beam) and macroscopic scale (flow tube reactor) available in literature. The presented framework is capable of simulating the nitrogen-carbon reaction at relevant time-and lengthscales for ablation, and will be useful for modelling the surface evolution of carbon materials during ablation in nitrogen-containing gases.
|Title of host publication||AIAA SciTech Forum 2022|
|State||Published - 2022|
|Event||AIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2022 - San Diego, United States|
Duration: Jan 3 2022 → Jan 7 2022
|Name||AIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2022|
|Conference||AIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2022|
|Period||1/3/22 → 1/7/22|
Bibliographical noteFunding Information:
This research was supported by the Air Force Office of Scientific Research (AFOSR) through award FA9550-18-1-0261.
© 2022, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.
ASJC Scopus subject areas
- Aerospace Engineering