Predicted new structures of polymeric nitrogen under 100–600GPa

• Published in: Computational materials science Vol. 98; pp. 399 - 404
• Main Authors: Sun, Mei, Yin, Yanhua, Pang, Zhikang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15-02-2015
• Subjects: Computation; Density functional theory; Electronic property; First-principles; Materials science; Metastable phases; Phases; Polymeric nitrogen; Stability; Thermodynamics; Electronic property; Stability; Polymeric nitrogen; First-principles
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2014.11.040

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•Six new solid nitrogen structures are predicted using USPEX.•P21/m, C2/c, P212121-500, Pnnm, P21 and Cmc21 are proposed for the first time.•Thermodynamic, mechanical and dynamical stabilities are studied at 100–600GPa.•Cmc21 is a metastable phase and other structures are not stable.•Cmc21 structure does not exhibit metallic property at its stable pressure ranges.
Six new polymeric nitrogen structures (P21/m, C2/c, P212121-500, Pnnm, P21 and Cmc21) are predicted by the USPEX in the pressure ranges of 100–600GPa and further investigated using the first-principles density functional theory for the first time. The thermodynamic stabilities, mechanical stabilities and dynamical stabilities of these six phases are explored at 100–600GPa, respectively. The results show Cmc21 is a metastable phase without metallic property at the pressure ranging from 100 to 600GPa.