Materials Today Communications, volume 34, pages 105168
Novel high-pressure phases with superconductivity and superhardness in cerium nitrides predicted from first-principles calculations
B. Li
1
,
Yan Bai
2
,
Yu Hou
2
,
Xiaofeng Hao
2
,
Yeqian Yang
2
,
Shengli Liu
1
,
Jie Cheng
1
,
Zhixiang Shi
3
Publication type: Journal Article
Publication date: 2023-03-01
Journal:
Materials Today Communications
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.8
ISSN: 23524928
Materials Chemistry
General Materials Science
Mechanics of Materials
Abstract
First-principles calculations were performed on Ce-N system at high pressures. A series of Ce-N compounds were investigated including electronic band, phonon spectra,elastic properties and electron–phonon couplings. It is worth noting that R3¯m-CeN6 is stable above the pressure of 50 GPa, and its hardness reaches 25.57 GPa. When the condensation of N atoms further increases, we found a novel composition of R3¯-CeN8, with a hardness of 43.97 GPa. Furthermore, R3¯-CeN8 emerges superconductivity with an estimated critical temperature Tc of 31.72 K at 180 GPa. The calculated elastic properties of R3¯-CeN8 show that its gravimetric energy density reaches 3.81 kJ/g, which is higher than that of traditional energy materials. This work enriches the theoretical study of the Ce-N system and is expected to provide theoretical guidance for the experimental synthesis of cerium nitrides compounds.
Top-30
Citations by journals
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Proceedings of the Institution of Mechanical Engineers, Part N: Journal of Nanomaterials, Nanoengineering and Nanosystems
1 publication, 33.33%
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Physica Status Solidi (B): Basic Research
1 publication, 33.33%
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Russian Chemical Reviews
1 publication, 33.33%
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1
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Citations by publishers
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1
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SAGE
1 publication, 33.33%
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Wiley
1 publication, 33.33%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 33.33%
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1
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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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Li B. et al. Novel high-pressure phases with superconductivity and superhardness in cerium nitrides predicted from first-principles calculations // Materials Today Communications. 2023. Vol. 34. p. 105168.
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Li B., Bai Y., Hou Yu., Hao X., Yang Y., Liu S., Cheng J., Shi Z. Novel high-pressure phases with superconductivity and superhardness in cerium nitrides predicted from first-principles calculations // Materials Today Communications. 2023. Vol. 34. p. 105168.
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TY - JOUR
DO - 10.1016/j.mtcomm.2022.105168
UR - https://doi.org/10.1016/j.mtcomm.2022.105168
TI - Novel high-pressure phases with superconductivity and superhardness in cerium nitrides predicted from first-principles calculations
T2 - Materials Today Communications
AU - Li, B.
AU - Bai, Yan
AU - Hou, Yu
AU - Hao, Xiaofeng
AU - Yang, Yeqian
AU - Liu, Shengli
AU - Cheng, Jie
AU - Shi, Zhixiang
PY - 2023
DA - 2023/03/01 00:00:00
PB - Elsevier
SP - 105168
VL - 34
SN - 2352-4928
ER -
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@article{2023_Li,
author = {B. Li and Yan Bai and Yu Hou and Xiaofeng Hao and Yeqian Yang and Shengli Liu and Jie Cheng and Zhixiang Shi},
title = {Novel high-pressure phases with superconductivity and superhardness in cerium nitrides predicted from first-principles calculations},
journal = {Materials Today Communications},
year = {2023},
volume = {34},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016/j.mtcomm.2022.105168},
pages = {105168},
doi = {10.1016/j.mtcomm.2022.105168}
}