The phase diagram and hardness of carbon nitrides

Scientific Reports

Volumn 5, Issue , 2015, Pages

  Dong, Huafeng ^a   Oganov, Artem R ^a,b,c   Zhu, Qiang ^a   Qian, Guang Rui ^a  

^a STONY BROOK UNIVERSITY   (United States)

^b MOSCOW INSTITUTE OF PHYSICS AND TECHNOLOGY   (Russian Federation)

^c NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84929008392     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep09870     Document Type: Article

References (45)

1. Liu, A. Y. & Cohen, M. L. Prediction of new low compressibility solids. Science 245, 841-2 (1989).
2. Wang, X. et al. A metal-free polymeric photocatalyst for hydrogen production from water under visible light. Nat. Mater. 8, 76-80 (2008).
3. Yan, S. C., Li, Z. S. & Zou, Z. G. Photodegradation Performance of g-C3N4 Fabricated by Directly Heating Melamine. Langmuir 25, 10397-10401 (2009).
4. Bu, Y., Chen, Z., Yu, J. & Li, W. A novel application of g-C3N4 thin film in photoelectrochemical anticorrosion. Electrochim. Acta 88, 294-300 (2013).
5. Muhl, S. & Méndez, J. M. A review of the preparation of carbon nitride films. Diam. Relat. Mater. 8, 1809-1830 (1999).
6. Solozhenko, V. L., Solozhenko, E. G. & Lathe, C. Synthesis of turbostratic cabon nitride. J. Superhard Mater. 24, 85-86 (2002).
7. Solozhenko, V. L. et al. Equation of state and phase stability of turbostratic carbon nitride. J. Phys. Chem. Solids 64, 1265-1270 (2003).
8. Zhang, M.,Wei, Q., Yan, H., Zhao, Y. & Wang, H. A Novel Superhard Tetragonal Carbon Mononitride. J. Phys. Chem. C 118, 3202-3208 (2014).
9. Komatsu, T. Shock synthesis and characterization of new diamond-like carbon nitrides. Phys. Chem. Chem. Phys. 6, 878-880 (2004).
10. Zhou, X.-F. et al. Most likely phase of superhard BC2N by ab initio calculations. Phys. Rev. B 76, 100101 (2007).
11. Li, Q. et al.Anovel low compressible and superhard carbon nitride: body-centered tetragonal CN2. Phys. Chem. Chem. Phys. 14, 13081-7 (2012).
12. Mattesini, M. & Matar, S. F. Density-functional theory investigation of hardness, stability, and electron-energy-loss spectra of carbon nitrides with C11N4 stoichiometry. Phys. Rev. B 65, 075110 (2002).
13. Tian, F. et al. Superhard semiconducting C3N2 compounds predicted via firstprinciples calculations. Phys. Rev. B 78, 235431 (2008).
14. Oganov, A. R. & Glass, C. W. Crystal structure prediction using ab initio evolutionary techniques: Principles and applications. J. Chem. Phys. 124, 244704 (2006).
15. Oganov, A. R., Lyakhov, A. O. & Valle, M. How Evolutionary Crystal Structure Prediction Works and Why. Acc. Chem. Res. 44, 227-237 (2011).
16. Lyakhov, A. O., Oganov, A. R., Stokes, H. T. & Zhu, Q. New developments in evolutionary structure prediction algorithm USPEX. Comput. Phys. Commun. 184, 1172-1182 (2013).
17. Oganov, A. R., Ma, Y., Lyakhov, A. O., Valle, M. & Gatti, C. Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials. Rev. Mineral. Geochem. 71, 271-298 (2010).
18. Teter, D. M. & Hemley, R. J. Low-Compressibility Carbon Nitrides. Science 271, 53-55 (1996).
19. Fang, L., Ohfuji, H., Shinmei, T. & Irifune, T. Experimental study on the stability of graphitic C3N4 under high pressure and high temperature. Diam. Relat. Mater. 20, 819-825 (2011).
20. Kojima, Y. & Ohfuji, H. Structure and stability of carbon nitride under high pressure and high temperature up to 125 GPa and 3000 K. Diam. Relat. Mater. 39, 1-7 (2013).
21. He, J. et al. Predicting hardness of dense C3N4 polymorphs. Appl. Phys. Lett. 88, 101906 (2006).
22. Zhang, Y., Sun, H. & Chen, C. Strain dependent bonding in solid C3N4: High elastic moduli but low strength. Phys. Rev. B 73, 064109 (2006).
23. Wang, X., Blechert, S. & Antonietti, M. Polymeric Graphitic Carbon Nitride for Heterogeneous Photocatalysis. ACS Catal. 2, 1596-1606 (2012).
24. Kroke, E. gt-C3N4 The First Stable Binary Carbon(IV) Nitride. Angew. Chem. Int. Ed. 53, 11134-11136 (2014).
25. Kroke, E. et al. Tri-s-triazine derivatives. Part I. From trichloro-tri-s-triazine to graphitic C3N4 structures. New J. Chem. 26, 508-512 (2002).
26. Wei, W. & Jacob, T. Strong excitonic effects in the optical properties of graphitic carbon nitride g-C3N4 from first principles. Phys. Rev. B 87, 085202 (2013).
27. Deifallah, M., McMillan, P. F. & Corà , F. Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes. J. Phys. Chem. C 112, 5447-5453 (2008).
28. Bojdys, M. J., Mller, J.-O., Antonietti, M. & Thomas, A. Ionothermal Synthesis of Crystalline, Condensed, Graphitic Carbon Nitride. Chem. Eur. J. 14, 8177-8182 (2008).
29. Gracia, J. & Kroll, P. Corrugated layered heptazine-based carbon nitride: the lowest energy modifications of C3N4 ground state. J. Mater. Chem. 19, 3013-3019 (2009).
30. Zelisko, M. et al. Anomalous piezoelectricity in two-dimensional graphene nitride nanosheets. Nat. Commun. 5, 4284 (2014).
31. Wang, X. Polymorphic phases of sp3-hybridized superhard CN. J. Chem. Phys. 137, 184506 (2012).
32. Zhu, Q., Feyac, O. D., Boulfelfela, S. E. & Oganova, A. R. Metastable Host-Guest Structure of Carbon. J. Superhard Mater. 36, 246-256 (2014).
33. Horvath-Bordon, E. et al. High-Pressure Synthesis of Crystalline Carbon Nitride Imide, C2N2 (NH). Angew. Chem. Int. Ed. 46, 1476-1480 (2007).
34. Lyakhov, A. O. & Oganov, A. R. Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2. Phys. Rev. B 84, 092103 (2011).
35. Li, K., Wang, X., Zhang, F. & Xue, D. Electronegativity Identification of Novel Superhard Materials. Phys. Rev. Lett. 100, 235504 (2008).
36. Simunek, A. & Vackar, J. Hardness of Covalent and Ionic Crystals: First-Principle Calculations. Phys. Rev. Lett. 96, 085501 (2006).
37. Gao, F. et al. Hardness of Covalent Crystals. Phys. Rev. Lett. 91, 015502 (2003).
38. Chen, X.-Q., Niu, H., Li, D. & Li, Y. Modeling hardness of polycrystallinematerials and bulk metallic glasses. Intermetallics 19, 1275-1281 (2011).
39. Solozhenko, V. L., Andrault, D., Fiquet, G.,Mezouar,M. & Rubie, D. C. Synthesis of superhard cubic BC2N. Appl. Phys. Lett. 78, 1385-1387 (2001).
40. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953-17979 (1994).
41. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
42. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (1996).
43. Togo, A., Oba, F. & Tanaka, I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B 78, 134106 (2008).
44. Le Page, Y. & Saxe, P. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress. Phys. Rev. B 65, 104104 (2002).
45. Grimme, S. Semiempirical GGA-type density functional constructed with a longrange dispersion correction. J. Comp. Chem. 27, 1787-1799 (2006).