The polymerization of nitrogen in Li(2)N(2) at high pressures

The polymerization of nitrogen can be used as high energy density materials. The crystal structures of Li(2)N(2) at high pressures are explored by using the first-principles method combined with evolutionary algorithm. The phase transitions Pmmm → Immm → Pnma → Cmcm-1 → I4(1)/acd are predicted in th...

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Detalles Bibliográficos
Autores principales: Zhang, Jie, Wang, Xianlong, Yang, Kaishuai, Cheng, Ya, Zeng, Zhi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6120935/
https://www.ncbi.nlm.nih.gov/pubmed/30177855
http://dx.doi.org/10.1038/s41598-018-31355-z
Descripción
Sumario:The polymerization of nitrogen can be used as high energy density materials. The crystal structures of Li(2)N(2) at high pressures are explored by using the first-principles method combined with evolutionary algorithm. The phase transitions Pmmm → Immm → Pnma → Cmcm-1 → I4(1)/acd are predicted in the pressure range of 0–300 GPa. Enthalpy calculations reveal that the tetragonal phase I4(1)/acd containing the spiral nitrogen chains is stable above 242 GPa, indicating that the polymerization of nitrogen is realized in Li(2)N(2) under pressure.

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