Carbon
fibers (CFs) have wide applications in spacecraft thermal
protection systems because of their high mechanical strength and low
ablation rate. As a thermally resistant material, obtaining carbon
fiber’s oxidation kinetics under extreme temperatures is crucial
for predicting its ablation behavior. However, the CF oxidation kinetics
under extreme temperatures are still unclear. Here, we propose an
approach for building a macroscale applicable finite-rate CF oxidation
model based on atomistic simulations. In the microscale, the carbines
on the CF surface are discovered to serve as active sites that adsorb
O atoms while determining the overall oxidation rate. The capital
reaction paths including O2 adsorption, surface complex
transformation, and CO and CO2 desorption are revealed
by tracking atoms’ states. With reaction paths and reaction
coefficients determined from atomistic simulations, a finite-rate
model is established at temperatures ranging from 2750 to 3750 K.
This model is capable of illustrating the high-temperature CO-predominant
phenomenon. Also, its steady-state output is applied to predict the
graphite ablation rate, which shows excellent agreement with previous
flow-tube experiment results. This CF/O2 finite-rate model
is applicable to high-temperature scenarios, and this research provides
a new guideline for building CF/oxidative-component surface chemistry
models from atomistic simulations..