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

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 in...

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Bibliographic Details
Published in:Diamond and related materials 2024-10, Vol.148, p.111427, Article 111427
Main Authors: Zelenina, Anastasia, Smirnov, Nikita, Pakholchuk, Petr, Busleev, Nikolay, Vins, Victor, Danilov, Pavel, Gorevoy, Alexey, Orekhov, Nikita, Kudryashov, Sergey
Format: Article
Language:English
Subjects:
Diamond
Laser-induced modification
Molecular dynamics simulations
Nitrogen-vacancy centers
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Summary: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. [Display omitted]
ISSN:0925-9635
DOI:10.1016/j.diamond.2024.111427