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AIP Advances, volume 13, issue 6

First-principles investigation on the high-pressure phase transitions and elastic constants of chromium nitrides

Xiaofeng Hao ¹

Yan Bai ¹

B. Li ^{2, 3}

Zhixiang Shi ⁴

Hide authors affiliations Show authors affiliations: 4 affiliations

College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications 1 , Nanjing 210023, China |

School of Science, Nanjing University of Posts and Telecommunications 2 , Nanjing 210023, China |

Jiangsu Provincial Engineering Research Center of Low Dimensional Physics and New Energy 3 , Nanjing 210023, China |

⁴

School of Physics and Key Laboratory of MEMS of the Ministry of Education, Southeast University 4 , Nanjing 211189, China |

Publication type: Journal Article

Publication date: 2023-06-01

American Institute of Physics (AIP)

Journal: AIP Advances

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Impact factor: 1.6

ISSN: 21583226, 21583226

DOI: 10.1063/5.0152229

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General Physics and Astronomy

Abstract

We performed first-principles calculations on the structural and electronic properties of chromium nitrides under high pressure. Based on crystal structure predictions, we identified several novel chromium nitrogen compounds and pressure-induced phase transitions in the Cr–N system from ambient pressure to 200 GPa. The dynamic stable compounds—CrN2, CrN6, and Cr2N3—are studied through both electronic and phononic calculations. This work provides a theoretical basis for the phase transition of Cr–N compounds under different pressures, points out the direction of future research on Cr–N systems, and may stimulate the synthesis of superhard and high energy density materials in the future.

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Hao X. et al. First-principles investigation on the high-pressure phase transitions and elastic constants of chromium nitrides // AIP Advances. 2023. Vol. 13. No. 6.

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Hao X., Bai Y., Li B., Shi Z. First-principles investigation on the high-pressure phase transitions and elastic constants of chromium nitrides // AIP Advances. 2023. Vol. 13. No. 6.

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RIS Copy

TY - JOUR

DO - 10.1063/5.0152229

UR - https://doi.org/10.1063/5.0152229

TI - First-principles investigation on the high-pressure phase transitions and elastic constants of chromium nitrides

T2 - AIP Advances

AU - Hao, Xiaofeng

AU - Bai, Yan

AU - Li, B.

AU - Shi, Zhixiang

PY - 2023

DA - 2023/06/01 00:00:00

PB - American Institute of Physics (AIP)

IS - 6

VL - 13

SN - 2158-3226

ER -

BibTex

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BibTex Copy

@article{2023_Hao,

author = {Xiaofeng Hao and Yan Bai and B. Li and Zhixiang Shi},

title = {First-principles investigation on the high-pressure phase transitions and elastic constants of chromium nitrides},

journal = {AIP Advances},

year = {2023},

volume = {13},

publisher = {American Institute of Physics (AIP)},

month = {jun},

url = {https://doi.org/10.1063/5.0152229},

number = {6},

doi = {10.1063/5.0152229}

}

Found error?

Publisher

American Institute of Physics (AIP)

Journal

AIP Advances

Quartile SCImago

Quartile WOS

Impact factor

1.6

ISSN

21583226 (Print)
21583226 (Electronic)