Abstract
Utilizing classical molecular dynamics with the precise machine-learning interatomic potential MTP, we investigated the high-temperature (3000–3500 K) dynamics of NV and N2V centers in the presence of additional free vacancies. We propose a novel mechanism for nitrogen diffusion in diamond, which involves the intermediate step of additional vacancies being absorbed by a NV center. The simulation results align with the experimentally observed transformations of NV centers into H1b and H1c in IaAB-diamond under 4.7-μm femtosecond-laser irradiation.
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