Journal
SCIENTIFIC REPORTS
Volume 5, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/srep09870
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Funding
- National Science Foundation [EAR-1114313, DMR-1231586]
- DARPA [W31P4Q1210008, W31P4Q1310005]
- Government of Russian Federation [14.A12.31.0003]
- Foreign Talents Introduction and Academic Exchange Program [B08040]
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0012704]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1231586] Funding Source: National Science Foundation
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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 (P (6) over 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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