Illuminating early ZrC oxidation using ensemble small-cell DFT with dynamic gas management
Abstract
During zirconium carbide oxidation, liberated carbon can remain beneath the oxide or escape as gas, complicating the interpretation of mass measurements. We adapt the small-cell ensemble method using sixteen 140 ps ab initio molecular dynamics trajectories at 873-1273 K under a sustained high oxygen flux with gas removal. The average rates of net mass gain and total carbon transfer into gas or retained chains follow Arrhenius trends. Above 973 K, gas evolution levels off while total carbon transfer increases. The fraction of transferred carbon retained in chains rises from 40 % at 973 K to 66 % at 1273 K. Fits after 40 ps suggest declining carbon transfer rates over time, although not in every trajectory. These results show that carbon partitioning during early oxidation depends on temperature, with increasing temperature above 973 K favouring chain formation over gasification.
Related
- Atomistic dynamics of early oxidation of Si upon ultra-short pulsed laser heating
- Early oxidation and fast carbon incorporation in nickel nanoparticles: A ReaxFF molecular dynamics study
- Collective early-time spontaneous decay of a cold atomic ensemble from the single to multiple excitation regime
- Crystallographic-orientation dependence of the early-stage oxidation of Zr single crystals: an XPS study of suboxide formation and in-depth distribution
- Illuminating Light Dark Matter with Fixed-Target Experiments
BibTeX
@misc{wurzner2026illuminating,
title = {{Illuminating early ZrC oxidation using ensemble small-cell DFT with dynamic gas management}},
author = {Philip Wurzner and Boyang Chen and Matthias Möller and Sebastian Feld and Qi-Jun Hong and Yinglu Tang},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.03293},
eprint = {2610.03293},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.03293},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Illuminating early ZrC oxidation using ensemble small-cell DFT with dynamic gas management
AU - Philip Wurzner
AU - Boyang Chen
AU - Matthias Möller
AU - Sebastian Feld
AU - Qi-Jun Hong
AU - Yinglu Tang
PY - 2026
DA - 2026/10/02
PB - arXiv
DO - 10.48550/arxiv.2610.03293
UR - https://arxiv.org/abs/2610.03293
AB - During zirconium carbide oxidation, liberated carbon can remain beneath the oxide or escape as gas, complicating the interpretation of mass measurements. We adapt the small-cell ensemble method using sixteen 140 ps ab initio molecular dynamics trajectories at 873-1273 K under a sustained high oxygen flux with gas removal. The average rates of net mass gain and total carbon transfer into gas or retained chains follow Arrhenius trends. Above 973 K, gas evolution levels off while total carbon transfer increases. The fraction of transferred carbon retained in chains rises from 40 % at 973 K to 66 % at 1273 K. Fits after 40 ps suggest declining carbon transfer rates over time, although not in every trajectory. These results show that carbon partitioning during early oxidation depends on temperature, with increasing temperature above 973 K favouring chain formation over gasification.
ER -