Abstract
Structures of H-N, CO–N2, P–N, and Fe–N solids under high pressure are studied using evolutionary algorithms and DFT calculations of phonon dispersion and elastic constants. Thermodynamically and dynamically stable structures are complemented by estimates of mechanical stability in elastic limit according to Born conditions. We focus on the structures with three-dimensional covalent bonds. The HN4 structure with the Pbam symmetry group at 50 GPa is bound to be mechanically stable. The structures of CON2 crystal with P43 symmetry at 40 GPa is mechanically stable. P3N5 with Imm2 symmetry group and P3N4 with C2/m symmetry are found to be dynamically and mechanically stable at 50 GPa. The predicted structures of iron–nitrogen compounds FeN with P63 symmetry and FeN2 with Pnnm symmetry are found to be thermodynamically, dynamically, and mechanically stable. The predicted structures of CON2 and Fe–N are in good agreement with the experimental determination of the symmetry based on single-crystal X-ray diffraction.
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This work was supported in part by a grant of computer time from the DOD High-Performance Computing Modernization Program at the DoD Supercomputing Resource Centers and EPL of Carnegie Institution.
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Batyrev, I.G. Nitrogen–hydrogen, carbon monoxide, phosphorus, and iron extended solids under pressure: Beyond pentazole, chain and molecular structures. MRS Advances 8, 484–488 (2023). https://doi.org/10.1557/s43580-023-00628-9
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DOI: https://doi.org/10.1557/s43580-023-00628-9