Electronic structure of a near Σ11 a-axis tilt grain boundary in α-Al2O3

Journal of the American Ceramic Society

Volumn 79, Issue 3, 1996, Pages 627-633

  Mo, Shang Di ^a   Ching, Wai Yim ^a,c   French, Roger H ^b,c  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^b DUPONT COMPANY   (United States)

^c AMERICAN CERAMIC SOCIETY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; BOND STRENGTH (CHEMICAL); CALCULATIONS; CHARGE TRANSFER; ELECTRON ENERGY LEVELS; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; GRAIN BOUNDARIES; MATHEMATICAL MODELS; MODEL STRUCTURES; TRANSMISSION ELECTRON MICROSCOPY;

COVALENT BOND FORMATION; INTERATOMIC BONDING; KENWAY MODEL; RELAXED STRUCTURE MODEL; TILT GRAIN BOUNDARY; VALENCE ELECTRON ENERGY LOSS SPECTRUM;

ALUMINA;

EID: 0030106213     PISSN: 00027820     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1151-2916.1996.tb07921.x     Document Type: Article

References (30)

1. 3 Ceramics. American Ceramic Society, Columbus, OH, 1984.
2. 3 Ceramics. American Ceramic Society, Columbus, OH, 1984.
3. 3 Ceramics. American Ceramic Society, Columbus, OH, 1984.
4. 3," J. Am. Ceram. Soc., 67, 292-301 (1984).
5. L. Priester and S. Lartigue, "Grain Boundaries in Fine-Grained Magnesium-Doped Alumina," J. Am. Ceram. Soc., 71, 430-37 (1988).
6. 3 Ceramics," J. Eur. Ceram. Soc., 8, 187-94 (1991).
7. 3 Ceramics. Edited by W. D. Kingery. American Ceramic Society, Columbus, OH, 1984.
8. 3: The Importance of Surface Relaxation," J. Cryst. Growth, 80, 441-46 (1987).
9. W. C. Mackrodt, "Atomistic Lattice Simulations of the Structure, Energetics and Impurity Segregation Behavior of Ceramic Boundaries"; p. 271 in Ceramic Microstructures 86. Edited by J. Pask and A. G. Evans. Plenum, New York, 1987.
10. J. Guo, D. E. Ellis, and D. J. Lam, "Electronic Structure and Energetics of Sapphire (0001) and (1102) Surfaces," Phys. Rev. B, 45, 13647-56 (1992).
11. I. Mannassidis and M. J. Gillan, "Structure and Energetics of Alumina Surfaces Calculated from First Principles," J. Am. Ceram. Soc., 77, 335-38 (1994).
12. W. Y. Ching, "Theoretical Studies of the Electronic Properties of Ceramic Materials," J. Am. Ceram. Sac., 73, 3135-60 (1990).
13. 3," J. Am. Ceram. Soc., 77, 404-11 (1994).
14. 3 with Comparison to AION and AIN," J. Am. Ceram. Soc., 73, 477-89 (1990).
15. 3 up to 2167 K," J. Am. Ceram. Soc., 77, 412-22 (1994).
16. 3," Mater. Res. Soc. Symp. Proc., 60, 79-86 (1986).
17. 3: Processing and Grain Boundary Structures"; Ph.D. Thesis. Massachusetts Institute of Technology, Cambridge, MA, 1986.
18. T. Hoche, P. R. Kenway, H.-J. Kleebe, M. Rühle, and P. A. Morris, "High-Resolution Transmission Electron Microscopy Studies of a Near Σ11 Grain Boundary in α-Alumina," J. Am. Ceram. Soc., 77, 339-48 (1994).
19. 3," J. Am. Ceram. Soc., 77, 349-55 (1994).
20. J. Bruley, "Spatially Resolved Electron Energy-Loss Near-Edge Structure Analysis of a Near Σ=11 Tilt Boundary in Sapphire," Microsc. Microanal. Microstruct., 4, 23-39 (1993).
21. 3 Using Spatially Resolved Valence Electron Energy-Loss Spectra," Mater. Res. Soc. Symp. Proc., 332, 169-76 (1994).
22. (b) H. Müllejans and R. H. French, "Interband Transition Strength of a Near Σ11 Grain Boundary in α Alumina Determined by Spatially Resolved Electron Energy Loss Spectroscopy," to be published in J. Phys. D (1996).
23. (c) S. Loughin, R. H. French, L. K. DeNoyer, W.-Y. Ching, and Y-N. Xu, "Critical Point Analysis of the Interband Transition Strength of Electrons," to be published in J. Phys. D. (1996).
24. P. W. Tasker and T. J. Bullough, "An Atomistic Calculation of Extended Planar Defects in Ionic Crystals, Application of Stacking Faults in the Alkali Halides," Philos. Mag., 43, 313-24 (1981).
25. S. Tang, A. J. Freeman, and G. B. Olson, "Local Density Studies of the Structure and Electronic Properties of B and S in an Fe Grain Boundary," Phys. Rev. B, 50, 1-4 (1994).
26. A. F. Wright and S. R. Atlas, "Density-Functional Calculations for Grain Boundaries in Aluminum," Phys. Rev B. 50, 15248-60 (1994).
27. T. A. Arias and J. D. Joannopoulos, "Electron Trapping and Impurity Segregation without Defects: Ab initio Study of Perfectly Rebonded Grain Boundaries," Phys. Rev. B, 49, 4525-31 (1994).
28. M. Kohyama and R. Yamamoto, "Tight-Binding Study of Grain Boundaries in Si: Energies and Atomic Structures of Twist Grain Boundaries," Phys. Rev. B, 49, 17102-17 (1994).
29. (a) R. S. Mulliken, "Electron Population Analysis on LCAO-MO Molecular Wave Functions. I," J. Am. Chem. Soc., 23, 1833-40, (1995)
30. (b) ibid., "II", J Am. Chem. Soc., 23, 1841-46 (1995).