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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...

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Autores principales: Adeleke, Adebayo A., Jossou, Ericmoore E., Ukoji, Nnanna U., Adeniyi, Adebayo O., Egbele, Peter O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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.
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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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