Open Access
ACS Omega, volume 5, issue 41, pages 26786-26794
Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure
1
Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada
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2
Department of Mechanical Engineering, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada
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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
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.
Top-30
Citations by journals
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RSC Advances
1 publication, 20%
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Physical Review B
1 publication, 20%
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Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
1 publication, 20%
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Journal of Materials Chemistry C
1 publication, 20%
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Russian Chemical Reviews
1 publication, 20%
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Citations by publishers
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Royal Society of Chemistry (RSC)
2 publications, 40%
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American Physical Society (APS)
1 publication, 20%
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Japan Society of Applied Physics
1 publication, 20%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 20%
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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 00:00:00
PB - American Chemical Society (ACS)
SP - 26786-26794
IS - 41
VL - 5
SN - 2470-1343
SN - 2470-1343
ER -
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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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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.