Solid State Communications, volume 358, pages 115001

Stable nitrogen-rich yttrium nitrides under high pressure

Fangxu Wang ^{1, 2}

Rui Qi ¹

Qian Jiang ¹

Jianfu Li ²

Hongyang Zhu ¹

Qinglin Wang ³

Xiaoli Wang ²

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School of Physics and Electronic Engineering, Linyi University, Linyi, 276005, PR China |

School of Physics and Electronic Information, Yantai University, Yantai, 264005, PR China |

School of Physical Science and Information Technology, Shandong Key Laboratory of Optical Communication Science and Technology, Liaocheng University, Liaocheng, 252059, PR China |

Publication type: Journal Article

Publication date: 2022-12-01

Elsevier

Journal: Solid State Communications

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Quartile WOS

Impact factor: 2.1

ISSN: 00381098

DOI: 10.1016/j.ssc.2022.115001

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Materials Chemistry

General Chemistry

Condensed Matter Physics

Abstract

Polynitrides have excellent physical and chemical properties as well as have drawn wide attention. Through the first-principles calculations and CALYPSO structure searching approach, we calculated the overall structure of YN components (from 0.5 to 10) and established the pressure versus composition diagram and pressure versus structure phase diagram of the YN system. This paper focuses on the YN 2 structure (space group P 2 1 ) which can be stable at 0 GPa and the YN 10 structure with the highest nitrogen content (space group Imm2) with the intriguing chain-like N 10 cage structure appears. Under ambient conditions, the YN 10 structure has a high energy density (9.33 kJ g −1 ). By calculating the phonon dispersion curve, the structure has better dynamic stability at 250 GPa. Seven structures (Y 2 N, YN, YN 2 , YN 3 , YN 5 , YN 8 , YN 10 ) that appear on convex hull graphs in all YN systems are also calculated. Their dynamics, mechanics and related electronic properties are described in the appendix. We hope that our theoretical research can facilitate future experimental realization and help to advance the research on nitrogen chains. • We have made a systematic and comprehensive calculation of Y–N system at 0–250 GPa. • The zigzag N 6 6− anion, twisted ladder type, N 18 -ring and N 10 cage have been found in P -1-YN 3 , P 2 1 / m -YN 5 , P -1-YN 8 and Imm 2-YN 10, respectively. • We find the YN 10 structure has high energy density and YN 2 structure is stable at ambient pressure.

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Wang F. et al. Stable nitrogen-rich yttrium nitrides under high pressure // Solid State Communications. 2022. Vol. 358. p. 115001.

GOST all authors (up to 50) Copy

Wang F., Qi R., Jiang Q., Li J., Zhu H., Wang Q., Wang X. Stable nitrogen-rich yttrium nitrides under high pressure // Solid State Communications. 2022. Vol. 358. p. 115001.

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RIS Copy

TY - JOUR

DO - 10.1016/j.ssc.2022.115001

UR - https://doi.org/10.1016/j.ssc.2022.115001

TI - Stable nitrogen-rich yttrium nitrides under high pressure

T2 - Solid State Communications

AU - Wang, Fangxu

AU - Qi, Rui

AU - Jiang, Qian

AU - Li, Jianfu

AU - Zhu, Hongyang

AU - Wang, Qinglin

AU - Wang, Xiaoli

PY - 2022

DA - 2022/12/01 00:00:00

PB - Elsevier

SP - 115001

VL - 358

SN - 0038-1098

ER -

BibTex

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BibTex Copy

@article{2022_Wang,

author = {Fangxu Wang and Rui Qi and Qian Jiang and Jianfu Li and Hongyang Zhu and Qinglin Wang and Xiaoli Wang},

title = {Stable nitrogen-rich yttrium nitrides under high pressure},

journal = {Solid State Communications},

year = {2022},

volume = {358},

publisher = {Elsevier},

month = {dec},

url = {https://doi.org/10.1016/j.ssc.2022.115001},

pages = {115001},

doi = {10.1016/j.ssc.2022.115001}

}

Found error?

Publisher

Elsevier

Journal

Solid State Communications

Quartile SCImago

Quartile WOS

Impact factor

2.1

ISSN

00381098 (Print)