The phase diagram and hardness of carbon nitrides

Dong, Huafeng; Oganov, Artem R.; Zhu, Qiang; Qian, Guang-Rui

doi:10.1038/srep09870

Title: The phase diagram and hardness of carbon nitrides

Journal Article · Wed May 06 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep09870· OSTI ID:1184778

Dong, Huafeng ^[1]; Oganov, Artem R. ^[2]; Zhu, Qiang ^[1]; Qian, Guang-Rui ^[1]

Stony Brook Univ., NY (United States). Dept. of Geosciences and Center for Materials by Design, Inst. for Advanced Computational Science
Stony Brook Univ., NY (United States). Dept. of Geosciences and Center for Materials by Design, Inst. for Advanced Computational Science; Moscow Inst. of Physics and Technology (Russian Federation); Northwestern Polytechnical Univ., Xi'an (China). School of Materials Science]; Zhu, Qiang [Stony Brook Univ., NY (United States). Dept. of Geosciences and Center for Materials by Design, Inst. for Advanced Computational Science

Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C₃N₄ structure (P6-bar m2) is dynamically unstable, and we find the lowest-energy structure based on s-triazine unit and s-heptazine unit.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Government of the Russian Federation

Grant/Contract Number:: SC0012704; EAR-1114313; DMR-1231586

OSTI ID:: 1184778

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 80 works

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