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- W2897586628 abstract "Although the potential of polynitrogen as a high-energy density material (HEDM) has attracted attention, the difficulty of preserving polynitrogen thwarts attempts to discover molecular and extended nitrogen structures. Mixing nitrogen with electropositive elements to obtain viable solid-state compounds represents one approach to overcome thermodynamic/kinetic instability. In pursuit of barium nitrides within the Ba–N family, we theoretically explored the ground/metastable structures from ambient pressure up to 100 GPa. Crystal structure prediction (CSP) based on evolutionary algorithms and density functional theory identified 13 stoichiometries and 24 stable structures; several metastable phases were dynamically stable. Pressure and barium/nitrogen ratio represent controllable factors for polynitrogen net preparation. Four types of phases could be classified based on nitrogen structural dimensionality: isolated nitrogen atom; nitrogen molecules, e.g., N2 dumbbells, linear N3 azides, N4 zigzag units, N5 p..." @default.
- W2897586628 created "2018-10-26" @default.
- W2897586628 creator A5042136632 @default.
- W2897586628 creator A5065837227 @default.
- W2897586628 date "2018-10-15" @default.
- W2897586628 modified "2023-10-10" @default.
- W2897586628 title "Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds" @default.
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- W2897586628 doi "https://doi.org/10.1021/acs.chemmater.8b02907" @default.
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