Novel superhard polymorphs of Be3N2 predicted by first-principles

Computational Materials Science

Volumn 49, Issue 1 SUPPL., 2010, Pages

  Xia, Yang ^a   Li, Quan ^a   Ma, Yanming ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Be3N2; Crystal structure prediction; First principles; High pressure; Superhard

Indexed keywords

CRYSTAL STRUCTURE PREDICTION; FIRST-PRINCIPLES; HIGH PRESSURE; M1-PHASE; SUPERHARD; SUPERHARD MATERIAL; THERMODYNAMIC STUDIES;

FORECASTING; POLYMORPHISM; VICKERS HARDNESS;

CRYSTAL STRUCTURE;

EID: 77955416932     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.01.045     Document Type: Article

References (31)

1. R.W.G. Wyckoff, Crystal Structure 2 (1986) 51.
2. R. Kaner, J. Gilman, and S. Tolbert Science 308 2005 1268
3. F. Gao, L. Hou, and Y. He J. Phys. Chem. B 108 2004 13069
4. H. Gou, L. Hou, J. Zhang, Z. Wang, L. Gao, and F. Gao Appl. Phys. Lett. 90 2007 191905
5. M. Armenta, A. Reyes-Serrato, and M. Borja Phys. Rev. B 62 2000 4890
6. A. Reyes-Serrato, G. Soto, A. Gamietea, and M.H. Farías J. Phys. Chem. Solids 59 1998 743
7. A. Mokhtari, and H. Akbarzadeh Physica B 324 2002 305
8. A. Mokhtari, and H. Akbarzadeh Physica B 337 2003 122
9. G. Soto, J.A. Diaz, R. Machorro, A. Reyes-Serrato, and W. DeLa Cruz Mater. Lett. 52 2002 29
10. G. Gao, A.R. Oganov, A. Bergara, M. Martinez-Canales, T. Cui, T. Iitaka, Y. Ma, and G. Zou Phys. Rev. Lett. 101 2008 107002
11. Y. Ma, M. Eremets, A.R. Oganov, Y. Xie, I. Trojan, S. Medvedev, A.O. Lyakhov, M. Valle, and V. Prakapenka Nature 458 2009 182
12. Y. Ma, A.R. Oganov, Z. Li, Y. Xie, and J. Kotakoski Phys. Rev. Lett. 102 2009 065501
13. Q. Li, Y. Ma, A.R. Oganov, H. Wang, Y. Xu, T. Cui, H.K. Mao, and G. Zou Phys. Rev. Lett. 102 2009 175506
14. A.R. Oganov, J. Chen, C. Gatti, Y. Ma, Y. Ma, C.W. Glass, Z. Liu, T. Yu, O.O. Kurakevych, and V.L. Solozhenko Nature 457 2009 863
15. Q. Li, M. Wang, A.R. Oganov, T. Cui, Y. Ma, and G. Zou J. Appl. Phys. 105 2009 053514
16. A.R. Oganov, and C.W. Glass J. Chem. Phys. 124 2006 244704
17. J.P. Perdew Phys. Rev. Lett. 77 1996 3865
18. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
19. P.E. BlochI Phys. Rev. B 50 1994 17953
20. For the R3m and P-3m1 structures, the cutoff energy of 800 eV and the k-points sampling scheme, 10 × 10 × 10 and 12 × 12 × 6, were adopted to give convergence of the total energies better than 1 meV/f.u.
21. F. Gao Phys. Rev. B 73 2006 132104
22. F. Gao, J. He, E. Wu, A. Liu, D. Yu, S. Zhang, and Y. Tian Phys. Rev. Lett. 91 2003 015502
23. V. M. Glazov, V. N. Vigdorovid, Hardness of Metals (lzd. Metellurgiya, Moskva, 1989).
24. A. Szymanski, and J.M. Szymanski Hardness Estimation of Minerals Rocks and Ceramic Materials 1989 Elsevier Amsterdam
25. R.W.G. Wyckoff Crystal Struct. 1 1963 7
26. Sam J. La Placa, and Walter C. Hamilton Acta Cryst. B 28 1972 984
27. Z. Wu, E. Zhao, H. Xiang, X. Hao, X. Liu, and J. Meng Phys. Rev. B 76 2007 54115
28. S.F. Pugh Philos. Mag. 45 1954 823
29. M.D. Segall, R. Shah, C.J. Pickard, and M.C. Payne Phys. Rev. B 54 1996 16317
30. D. He, Y. Zhao, L. Daemen, J. Qian, T.D. Shen, and T.W. Zerda Appl. Phys. Lett. 81 2002 643
31. J.C. Phillips Rev. Mod. Phys. 42 1970 317