Stability to the formation of vacancies in the bulk of a structure and the possibility of a stable surface have been examined for the first time with density functional theory for high energy density solid atomic nitrogen phases, whose dynamical stability at normal pressure is theoretically predicted. It has been shown that phases with of the \(P\bar {6}2c\) and Pccn crystal symmetries are unstable to the formation of vacancies at atmospheric pressure. The \(R\bar {3}\) and P21 phases are stable with respect to the formation of vacancies, but the surface of such structures introduces instability inducing their transition from a metastable atomic solid phase to a molecular one. The gauche phase of nitrogen with the I213 crystal symmetry is stable with respect to the considered structural perturbations and is the most promising for experimental synthesis at atmospheric pressure.
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ACKNOWLEDGMENTS
K.S. Grishakov is grateful to the Research Institute for the Development of Scientific and Educational Potential of Youth for access to the computational resources and the overall support of the study.
Funding
This work was supported by the Russian Science Foundation, project no. 21-72-00017.
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Grishakov, K.S., Degtyarenko, N.N. Stability of Solid Atomic Nitrogen Phases at Atmospheric Pressure. Jetp Lett. 117, 669–675 (2023). https://doi.org/10.1134/S0021364023600799
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DOI: https://doi.org/10.1134/S0021364023600799