Open Access
ACS Omega, volume 5, issue 41, pages 26786-26794
Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure
3
Physics and Electronics Unit, Department of Science Laboratory Technology, Federal Polytechnic Offa, PMB 420, Offa, Kwara State 250101, Nigeria
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Publication type: Journal Article
Publication date: 2020-10-08
Journal:
ACS Omega
Quartile SCImago
Q2
Quartile WOS
Q2
SJR: 0.710
CiteScore: 6.6
Impact factor: 3.7
ISSN: 24701343
PubMed ID:
33111005
General Chemistry
General Chemical Engineering
Abstract
We report the formation of cubic and tetragonal BaSrN3 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 BaSrN3, respectively. The cubic phase is stabilized by coulombic interaction between the ions. Meanwhile, tetragonal BaSrN3 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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Adeleke A. A. et al. Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure // ACS Omega. 2020. Vol. 5. No. 41. pp. 26786-26794.
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Adeleke A. A., Jossou E., Ukoji N. U., Adeniyi A. O., Egbele P. O. Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure // ACS Omega. 2020. Vol. 5. No. 41. pp. 26786-26794.
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TY - JOUR
DO - 10.1021/acsomega.0c03880
UR - https://doi.org/10.1021/acsomega.0c03880
TI - Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure
T2 - ACS Omega
AU - Ukoji, Nnanna U
AU - Adeleke, Adebayo A.
AU - Jossou, Ericmoore
AU - Egbele, Peter O
AU - Adeniyi, Adebayo O.
PY - 2020
DA - 2020/10/08
PB - American Chemical Society (ACS)
SP - 26786-26794
IS - 41
VL - 5
PMID - 33111005
SN - 2470-1343
ER -
Cite this
BibTex
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@article{2020_Adeleke,
author = {Nnanna U Ukoji and Adebayo A. Adeleke and Ericmoore Jossou and Peter O Egbele and Adebayo O. Adeniyi},
title = {Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure},
journal = {ACS Omega},
year = {2020},
volume = {5},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/acsomega.0c03880},
number = {41},
pages = {26786--26794},
doi = {10.1021/acsomega.0c03880}
}
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MLA
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Adeleke, Adebayo A., et al. “Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure.” ACS Omega, vol. 5, no. 41, Oct. 2020, pp. 26786-26794. https://doi.org/10.1021/acsomega.0c03880.