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

Author:

Hao Xiaofeng1ORCID,Bai Yan1,Li Bin23ORCID,Shi Zhixiang4ORCID

Affiliation:

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

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

3. 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

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.

Funder

National Natural Science Foundation of China

Nanjing University of Posts and Telecommunications

National Key Research and Development Program of China

Publisher

AIP Publishing

Subject

General Physics and Astronomy

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Higher metal nitrides: current state and prospects;Russian Chemical Reviews;2024-08

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