High-pressure stability and mechanical properties of manganese nitrides: A DFT study
Bazarbek A.-D.B. Sagatov N.E. Omarkhan A.S. Sagatova D.N. Akilbekov A.T.
20 June 2025Elsevier B.V.
Computational Materials Science
2025#256
Based on the evolutionary algorithms and the density functional theory, an extensive search for the stable manganese–nitrogen compounds and their structures was conducted in the pressure range of 0–200 GPa. As a result, one new manganese nitride Mn5N2 was predicted, and the stability fields of the manganese nitrides were determined. It was demonstrated that there are six stable compounds in the Mn–N system at a pressure up to 200 GPa, namely Mn3N, Mn2N, Mn5N2, MnN, MnN2, and MnN4. Mn3N is stable in the form of the P6̄m2 structure up to 191 GPa without any structural phase transition, and above this pressure, it decomposes into the isochemical mixture. Mn2N has one stable modification P63/mmc, which remains its stability in the entire considered pressure range. Previously unknown nitride Mn5N2 stabilizes above 180 GPa in the C2/m structure. MnN2 stabilizes above 8 GPa and has three stable modifications P21/m, P1̄, and Cmc21. MnN2-Pm, which has a narrow stability pressure range (145–147 GPa), was shown to be metastable when taking into account the zero-point energy contribution and the temperature effect. MnN4 is formed above 38 GPa and has one stable modification P1̄. The calculations of phonon spectra and elastic constants indicate that all predicted manganese nitrides exhibit dynamic and mechanical stability in the corresponding pressure ranges. Meanwhile, for the first time, the P–T phase diagrams of Mn3N, Mn5N2, MnN2, and MnN4 were successfully determined using the quasiharmonic approximation. In addition, for the predicted phases, the mechanical properties were estimated and, as a result, four manganese nitrides (namely MnN4-P1̄, Mn3N-P6̄m2, Mn5N2-C2/m, and MnN2-P21/m) were observed to be hard materials.
Crystal structure prediction , Density functional theory , High pressure , Manganese nitrides , Mechanical properties
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L. N. Gumilyov Eurasian National University, Astana, 010008, Kazakhstan
Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, 630090, Russian Federation
L. N. Gumilyov Eurasian National University
Sobolev Institute of Geology and Mineralogy SB RAS
10 лет помогаем публиковать статьи Международный издатель
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