Density functional study of structures and mechanical properties of Y-doped α-SiAlONs

Journal of the European Ceramic Society

Volumn 28, Issue 5, 2008, Pages 995-1002

  Benco, L ^a,b   Hafner, J ^a   Lences, Z ^b   Sajgalik, P ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

Density functional theory simulations; Electronic structure; Mechanical properties; Y doped SiAlONs

Indexed keywords

ALUMINOSILICATES; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; MATHEMATICAL MODELS; MECHANICAL PROPERTIES; SOLUBILITY; STOICHIOMETRY;

ALUMINOSILICATE ZEOLITE STRUCTURES; LOEWENSTEIN RULE;

SILICON COMPOUNDS;

ALUMINOSILICATES; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; MATHEMATICAL MODELS; MECHANICAL PROPERTIES; SILICON COMPOUNDS; SOLUBILITY; STOICHIOMETRY;

EID: 38149117984     PISSN: 09552219     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jeurceramsoc.2007.09.030     Document Type: Article

References (37)

1. Hampshire S., Park H.K., Thompson D.P., and Jack K.H. α-Sialon ceramics. Nature 274 (1978) 880-883
2. Mitomo M., Tanaka H., Muramatsu K., Ii N., and Fujii Y. The strength of α-sialon ceramics. J. Mater. Sci. 15 (1980) 2661-2662
3. Mitomo M., Izumi F., Bando Y., and Sekikawa Y. Characterization of α-sialon ceramics. In: Somiya S., et al. (Ed). Ceramic Components for Engines (1984), KTK Science Publishers, Tokyo, Japan 377-386
4. Ishizawa K., Ayuzawa N., Shiranita A., Takai M., Uchida N., and Mitomo M. Some properties of α-sialon ceramics. In: Bunk W., and Hausner H. (Eds). Ceramic Materials and Components for Engines (1986), German Ceramic Society, Bad Honnef, Germany 511-518
5. 4. J. Mater. Sci. Lett. 5 (1986) 335-336
6. Slasor S., and Thompson D.P. Comments on two-dimensional solid-solutions forming of Y-containing a-Si3N4. J. Mater. Sci. Lett. 6 (1987) 315-316
7. 4 with a whisker-like microstructure. Nature 389 (1997) 701-704
8. Izumi F., Mitomo M., and Bando Y. Rietveld refinment for calcium and yttrium containing α-sialons. J. Mater. Sci. 19 (1984) 3115-3120
9. Cao G.Z., Metselaar R., and Haije W.G. Neutron diffraction study of yttrium α'-sialon. J. Mater. Sci. Lett. 12 (1993) 459-460
10. Smrcok L., Salamon D., Scholtzova E., and Richardson Jr. J.W. Time-of-flight Rietveld neutron structure refinement and quantum chemistry study of Y-α-sialon. J. Eur. Ceram. Soc. 26 (2006) 3925-3931
11. Ching W.Y., Ouyang L., Yao H., and Xu Y.N. Electronic structure and bonding in the Y-Si-O-N quaternary crystals. Phys. Rev. B 70 (2004) p. 085105-1-085105-14
12. Ching W.Y. Electronic structure and bonding of all crystalline phases in the Silica-Yttria-Silicon Nitride phase equilibrium diagram. J. Am. Ceram. Soc. 87 (2004) 1996-2013
13. 4. Appl. Phys. Lett. 81 (2002) 229-231
14. 8-z spinels. J. Solid State Chem. 176 (2003) 549-555
15. 2:3AlN. J. Phys. Condensed Matter 16 (2004) 2931-2939
16. 3+ α-sialons with correlations to solubility and solution effects. J. Am. Ceram. Soc. 79 (1996) 2527-2532
17. 7. J. Am. Ceram. Soc. 86 (2003) 1956-1958
18. Benco L., Hafner J., Lences Z., and Sajgalik P. Electronic structure and bulk properties of β-sialons. J. Am. Ceram. Soc. 86 (2003) 1162-1167
19. 4. Acta. Crystallogr. B: Crystallogr. Cryst. Chem. 35 (1979) 800-804
20. Hampshire S., Park H.K., Thompson D.P., and Jack K.H. α′-Sialon Ceramics. Nature 274 (1978) 880-882
21. Loewenstein W. The distribution of aluminum in the tetrahedra of silicates and aluminosilicates. Am. Miner. 39 (1954) 92
22. Kresse G., and Hafner J. Ab initio molecular dynamics for open-shell transition metals. Phys. Rev. B 48 (1993) 13115-13118
23. Kresse G., and Furthmuller J. Efficient iterative scheme for ab initio total energy calculations using plane-wave basis set. Comp. Mater. Sci. 6 (1996) 16-50
24. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41 (1990) 7892
25. Kresse G., and Hafner J. Normconserving and ultrasoft pseudopotentials for first-row transition elements. J. Phys. Condensed Matter 6 (1994) 8245
26. Blochl P.E. Projector augmentd-wave method. Phys. Rev. B 50 (1994) 17953
27. Kresse G., and Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59 (1999) 1758
28. Perdew J.P., Chevary A., Vosko S.H., Jackson K.A., Pedersen M.R., Singh D.J., et al. Atoms, molecules, solids, and surfaces. Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46 (1992) 6671
29. Birch F. Finite strain isotherm and velocities for single crystal and polycrystalline NaCl at high pressure at 300 K. J. Geophys. Res. [Athmos.] 83 (1978) 1257-1268
30. 4. Mater. Res. Bull. 9 (1974) 917-920
31. 2O. J. Appl. Crystallogr. 10 (1977) 16-71
32. 4. Mater. Sci. Eng. 71 (1985) 95-99
33. 4. Phys. Rev. B 55 (1997) 3456-3460
34. Petzow G., and Herrmann M. Silicon nitride ceramics. Structure and Bonding vol. 102 (2002), Springer Verlag, Berlin 50-166
35. Ching W.Y., Xu Y.N., Gale J.D., and Ruhle M. Ab-initio total energy calculation of α- and β-silicon nitride and the derivation of effective pair potentials with application to lattice dynamics. J. Am. Ceram. Soc. 81 (1998) 3189-3196
36. Sun W.Y., Tien T.Y., and Yen T.S. Solubility limits od a'-SiAlON solid solutions in the system Si, Al, Y/N, O. J. Am. Ceram. Soc. 74 (1991) 2547-2550
37. Xu Y.N., and Ching W.Y. Electronic structure and optical properties of α and β phases of silicon nitride, silicon oxynitride, and with comparison to silicon dioxide. Phys. Rev. B 51 (1995) 17379-17389