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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2018
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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. |
format | Online Article Text |
id | pubmed-6120935 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
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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