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Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure
[Image: see text] We report the formation of cubic and tetragonal BaSrN(3) at 100 GPa using an ab initio structure search method. Pressure ramping to 0 GPa reveals a reaction pressure threshold of 4.92 and 7.23 GPa for the cubic and tetragonal BaSrN(3), respectively. The cubic phase is stabilized by...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7581264/ https://www.ncbi.nlm.nih.gov/pubmed/33111005 http://dx.doi.org/10.1021/acsomega.0c03880 |
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author | Adeleke, Adebayo A. Jossou, Ericmoore E. Ukoji, Nnanna U. Adeniyi, Adebayo O. Egbele, Peter O. |
author_facet | Adeleke, Adebayo A. Jossou, Ericmoore E. Ukoji, Nnanna U. Adeniyi, Adebayo O. Egbele, Peter O. |
author_sort | Adeleke, Adebayo A. |
collection | PubMed |
description | [Image: see text] We report the formation of cubic and tetragonal BaSrN(3) at 100 GPa using an ab initio structure search method. Pressure ramping to 0 GPa reveals a reaction pressure threshold of 4.92 and 7.23 GPa for the cubic and tetragonal BaSrN(3), respectively. The cubic phase is stabilized by coulombic interaction between the ions. Meanwhile, tetragonal BaSrN(3) is stabilized through an expansion of the d-orbital in Ba and Sr atoms that is compensated by delocalization of π-electrons in N through reduction of π overlap. Elastic properties analysis suggests that both phases are mechanically stable. The structures also have high melting points as predicted using an empirical model, and all imaginary modes vanishes at about 2000 K. These results have significant implication for the design of cleaner and environmentally friendly high energy density materials. |
format | Online Article Text |
id | pubmed-7581264 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-75812642020-10-26 Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure Adeleke, Adebayo A. Jossou, Ericmoore E. Ukoji, Nnanna U. Adeniyi, Adebayo O. Egbele, Peter O. ACS Omega [Image: see text] We report the formation of cubic and tetragonal BaSrN(3) at 100 GPa using an ab initio structure search method. Pressure ramping to 0 GPa reveals a reaction pressure threshold of 4.92 and 7.23 GPa for the cubic and tetragonal BaSrN(3), respectively. The cubic phase is stabilized by coulombic interaction between the ions. Meanwhile, tetragonal BaSrN(3) is stabilized through an expansion of the d-orbital in Ba and Sr atoms that is compensated by delocalization of π-electrons in N through reduction of π overlap. Elastic properties analysis suggests that both phases are mechanically stable. The structures also have high melting points as predicted using an empirical model, and all imaginary modes vanishes at about 2000 K. These results have significant implication for the design of cleaner and environmentally friendly high energy density materials. American Chemical Society 2020-10-08 /pmc/articles/PMC7581264/ /pubmed/33111005 http://dx.doi.org/10.1021/acsomega.0c03880 Text en © 2020 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
spellingShingle | Adeleke, Adebayo A. Jossou, Ericmoore E. Ukoji, Nnanna U. Adeniyi, Adebayo O. Egbele, Peter O. Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure |
title | Properties of Alkaline-Earth-Metal Polynitrogen Ternary
Materials at High Pressure |
title_full | Properties of Alkaline-Earth-Metal Polynitrogen Ternary
Materials at High Pressure |
title_fullStr | Properties of Alkaline-Earth-Metal Polynitrogen Ternary
Materials at High Pressure |
title_full_unstemmed | Properties of Alkaline-Earth-Metal Polynitrogen Ternary
Materials at High Pressure |
title_short | Properties of Alkaline-Earth-Metal Polynitrogen Ternary
Materials at High Pressure |
title_sort | properties of alkaline-earth-metal polynitrogen ternary
materials at high pressure |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7581264/ https://www.ncbi.nlm.nih.gov/pubmed/33111005 http://dx.doi.org/10.1021/acsomega.0c03880 |
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