High-temperature multi-vacancy mediated diffusion of nitrogen in diamond: MD simulations and mid-IR laser experiments

A Zelenina and N Smirnov and P Pakholchuk and N Busleev and V Vins and P Danilov and A Gorevoy and N Orekhov and S Kudryashov, DIAMOND AND RELATED MATERIALS, 148, 111427 (2024).

DOI: 10.1016/j.diamond.2024.111427

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-mu m femtosecond-laser irradiation.

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