First-principles investigation on the high-pressure phase transitions and elastic constants of chromium nitrides
Source abstract
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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Research context
OpenAlex topics: Metal and Thin Film Mechanics · Boron and Carbon Nanomaterials Research · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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
School of Physics and Key Laboratory of MEMS of the Ministry of Education, Southeast University 4 , Nanjing 211189, China
Funding
National Natural Science Foundation of China · Nanjing University of Posts and Telecommunications · National Key Research and Development Program of China
References (30)
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