Solid State Communications, volume 348-349, pages 114745

Predicted crystal structures of AlN4 at high pressure

Yafan Xi 1
, 
Dandan Zhang 1
, 
Xiangyue Cui 1
, 
Xinyue Zhang 1
, 
Zhi Yang 1
, 
Lili Gao 1
, 
Miao Zhang 1
1
 
Department of Physics, School of Sciences, Beihua University, Jilin, 132013, China | 
Publication type: Journal Article
Publication date: 2022-06-01
Quartile SCImago
Q2
Quartile WOS
Q3
Impact factor: 2.1
ISSN: 00381098
Materials Chemistry
General Chemistry
Condensed Matter Physics
Abstract
Polymeric nitrogen in metal nitrides have attracted much attention because of their interesting properties and applications in high energy density materials (HEDMs) In this work, we systematically explored the crystal structures of aluminium nitrides under high pressure (0–50 GPa) via unbiased structure searching method combined with density functional calculations. Our results show that the AlN and AlN 4 stoichiometries are stable, and two new stable phases of AlN 4 with P 1 and P -1 symmetry were proposed. P -1-AlN 4 is dynamica stable and exhibits metallic behavior with the evidence that bands crossing the Fermi level. To our surprise, the energy density of P -1-AlN 4 is up to 3.57 kJ/g, which make it attractive as potentially high energy density materials in the industrial applications. • The high-pressure crystal structures of AlN x ( x = 1, 3/2, 5/3, 4) compounds were systematically explored. • A new structure of P -1-AlN 4 compound with “N 8 ” chain was proposed. • The thermal stability, dynamical stability and electronic of Al–N system were performed. • The calculated energy density of P -1-AlN 4 is 3.57 kJ/g.
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Xi Y. et al. Predicted crystal structures of AlN4 at high pressure // Solid State Communications. 2022. Vol. 348-349. p. 114745.
GOST all authors (up to 50) Copy
Xi Y., Zhang D., Cui X., Zhang X., Yang Z., Gao L., Zhang M. Predicted crystal structures of AlN4 at high pressure // Solid State Communications. 2022. Vol. 348-349. p. 114745.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1016/j.ssc.2022.114745
UR - https://doi.org/10.1016/j.ssc.2022.114745
TI - Predicted crystal structures of AlN4 at high pressure
T2 - Solid State Communications
AU - Xi, Yafan
AU - Zhang, Dandan
AU - Cui, Xiangyue
AU - Zhang, Xinyue
AU - Yang, Zhi
AU - Gao, Lili
AU - Zhang, Miao
PY - 2022
DA - 2022/06/01 00:00:00
PB - Elsevier
SP - 114745
VL - 348-349
SN - 0038-1098
ER -
BibTex
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BibTex Copy
@article{2022_Xi,
author = {Yafan Xi and Dandan Zhang and Xiangyue Cui and Xinyue Zhang and Zhi Yang and Lili Gao and Miao Zhang},
title = {Predicted crystal structures of AlN4 at high pressure},
journal = {Solid State Communications},
year = {2022},
volume = {348-349},
publisher = {Elsevier},
month = {jun},
url = {https://doi.org/10.1016/j.ssc.2022.114745},
pages = {114745},
doi = {10.1016/j.ssc.2022.114745}
}
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