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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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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:
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
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author Zhang, Jie
Wang, Xianlong
Yang, Kaishuai
Cheng, Ya
Zeng, Zhi
author_facet Zhang, Jie
Wang, Xianlong
Yang, Kaishuai
Cheng, Ya
Zeng, Zhi
author_sort Zhang, Jie
collection PubMed
description 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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spelling pubmed-61209352018-09-06 The polymerization of nitrogen in Li(2)N(2) at high pressures Zhang, Jie Wang, Xianlong Yang, Kaishuai Cheng, Ya Zeng, Zhi Sci Rep Article 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. Nature Publishing Group UK 2018-09-03 /pmc/articles/PMC6120935/ /pubmed/30177855 http://dx.doi.org/10.1038/s41598-018-31355-z Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Zhang, Jie
Wang, Xianlong
Yang, Kaishuai
Cheng, Ya
Zeng, Zhi
The polymerization of nitrogen in Li(2)N(2) at high pressures
title The polymerization of nitrogen in Li(2)N(2) at high pressures
title_full The polymerization of nitrogen in Li(2)N(2) at high pressures
title_fullStr The polymerization of nitrogen in Li(2)N(2) at high pressures
title_full_unstemmed The polymerization of nitrogen in Li(2)N(2) at high pressures
title_short The polymerization of nitrogen in Li(2)N(2) at high pressures
title_sort polymerization of nitrogen in li(2)n(2) at high pressures
topic Article
url 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
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