Chemistry of Materials, volume 30, issue 21, pages 7623-7636
Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds
Bowen Huang
1, 2
,
2
IC2MP UMR 7285, Université de Poitiers - CNRS, 4, rue Michel Brunet TSA 51106 - 86073 Cedex 9, Poitiers, France
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Publication type: Journal Article
Publication date: 2018-10-15
Journal:
Chemistry of Materials
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 8.6
ISSN: 08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Abstract
Although the potential of polynitrogen as a high-energy density material (HEDM) has attracted attention, the difficulty of preserving polynitrogen thwarts attempts to discover molecular and extended nitrogen structures. Mixing nitrogen with electropositive elements to obtain viable solid-state compounds represents one approach to overcome thermodynamic/kinetic instability. In pursuit of barium nitrides within the Ba–N family, we theoretically explored the ground/metastable structures from ambient pressure up to 100 GPa. Crystal structure prediction (CSP) based on evolutionary algorithms and density functional theory identified 13 stoichiometries and 24 stable structures; several metastable phases were dynamically stable. Pressure and barium/nitrogen ratio represent controllable factors for polynitrogen net preparation. Four types of phases could be classified based on nitrogen structural dimensionality: isolated nitrogen atom; nitrogen molecules, e.g., N2 dumbbells, linear N3 azides, N4 zigzag units, N5 p...
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5
10
15
20
25
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Huang B., Frapper G. Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds // Chemistry of Materials. 2018. Vol. 30. No. 21. pp. 7623-7636.
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Huang B., Frapper G. Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds // Chemistry of Materials. 2018. Vol. 30. No. 21. pp. 7623-7636.
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TY - JOUR
DO - 10.1021/acs.chemmater.8b02907
UR - https://doi.org/10.1021/acs.chemmater.8b02907
TI - Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds
T2 - Chemistry of Materials
AU - Huang, Bowen
AU - Frapper, Gilles
PY - 2018
DA - 2018/10/15 00:00:00
PB - American Chemical Society (ACS)
SP - 7623-7636
IS - 21
VL - 30
SN - 0897-4756
SN - 1520-5002
ER -
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@article{2018_Huang,
author = {Bowen Huang and Gilles Frapper},
title = {Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds},
journal = {Chemistry of Materials},
year = {2018},
volume = {30},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/acs.chemmater.8b02907},
number = {21},
pages = {7623--7636},
doi = {10.1021/acs.chemmater.8b02907}
}
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Huang, Bowen, et al. “Barium–Nitrogen Phases Under Pressure: Emergence of Structural Diversity and Nitrogen-Rich Compounds.” Chemistry of Materials, vol. 30, no. 21, Oct. 2018, pp. 7623-7636. https://doi.org/10.1021/acs.chemmater.8b02907.
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