The phase diagram and hardness of carbon nitrides
作者： Artem R. Oganov , Guang-Rui Qian , Huafeng Dong , Qiang Zhu
DOI: 10.1038/SREP09870
关键词:
摘要: Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which likely possess these characteristics have even been expected be harder than diamond, excellent candidates. Here we report three new thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, complete phase diagram of the C-N system at 0–300 GPa analyze hardest metastable structures. Surprisingly, find that zero pressure, earlier proposed graphitic-C3N4 () is dynamically unstable, lowest-energy based s-triazine unit s-heptazine unit.
nature.com
osti.gov
core.ac.uk
harvard.edu
stonybrook.edu 
springer.com 
sci-hub.st 参考文章(47)
Frederick E. Petry, Principles and Applications Kluwer Academic Publishers. ,(1997)
Antonín Šimůnek, Jiří Vackář, Hardness of Covalent and Ionic Crystals: First-Principle Calculations Physical Review Letters. ,vol. 96, pp. 085501- ,(2006) , 10.1103/PHYSREVLETT.96.085501
Julong He, Licong Guo, Xiaoju Guo, Riping Liu, Yongjun Tian, Huitian Wang, Chunxiao Gao, Predicting hardness of dense C3N4 polymorphs Applied Physics Letters. ,vol. 88, pp. 101906- ,(2006) , 10.1063/1.2182109
Vladimir L. Solozhenko, Denis Andrault, Guillaume Fiquet, Mohamed Mezouar, David C. Rubie, Synthesis of superhard cubic BC2N Applied Physics Letters. ,vol. 78, pp. 1385- 1387 ,(2001) , 10.1063/1.1337623
Fubo Tian, Jinhua Wang, Zhi He, Yanming Ma, Liancheng Wang, Tian Cui, Changbo Chen, Bingbing Liu, Guangtian Zou, Superhard semiconducting C 3 N 2 compounds predicted via first-principles calculations Physical Review B. ,vol. 78, pp. 235431- ,(2008) , 10.1103/PHYSREVB.78.235431
D. M. Teter, R. J. Hemley, Low compressibility carbon nitrides Science. ,vol. 271, pp. 53- 55 ,(1996) , 10.1126/SCIENCE.271.5245.53
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Atsushi Togo, Fumiyasu Oba, Isao Tanaka, First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures Physical Review B. ,vol. 78, pp. 134106- ,(2008) , 10.1103/PHYSREVB.78.134106
Andriy O. Lyakhov, Artem R. Oganov, Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO 2 Physical Review B. ,vol. 84, pp. 092103- ,(2011) , 10.1103/PHYSREVB.84.092103