Theoretical Tensile Deformation of Σ13 Pyramidal Twin Grain Boundary in Alumina


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First-principles grain boundary (GB) tensile deformation simulations were performed to investigate the atomic-scale mechanism of GB fracture of the Σ13 pyramidal twin GB in α-Al2O3. It was found that the specific Al-O bond broke at the GB core in the early stage of tensile deformation. From chemical bonding analyses, the first breaking bond was the weakest bond in the GB core. However, when the catastrophic GB fracture started, initially strong Al-O bond broke. This indicates that local atomic bonds should determine the microscopic GB fracture behavior.



Edited by:

Katsutoshi Komeya, Yohtaro Matsuo and Takashi Goto




K. Nakamura et al., "Theoretical Tensile Deformation of Σ13 Pyramidal Twin Grain Boundary in Alumina", Key Engineering Materials, Vol. 352, pp. 21-24, 2007

Online since:

August 2007




[1] A. P. Sutton, and R. W. Balluffi, Intrefaces in crystalline materials Oxford: Claredon Press (1995).

[2] M. Kohyama, Phys. Rev. B., 65 (2002) 184107.

[3] J. Chen, Y. N. Xu, P. Rulis, L. Ouyang, and W. Y. Ching, Acta Materialia., 53 (2005) 403.

[4] K. Matsunaga, T. Sasaki, N. Shibata, T. Mizoguchi, T. Yamamoto, and Y. Ikuhara, Phys. Rev. B., 74 (2006) 125423.

[5] S. Fabris and C. Elsässer, Phys. Rev. B., 64, (2001) 245117.

[6] P. E. Blöchl, Phys. Rev. B., 50, (1994) 17953.

[7] G. Kresse, and J. Furthmüller, Phys. Rev. B., 54, (1996) 11169.

[8] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B., 46, (1992) 6671.

[9] K. Nakamura, T. Mizoguchi, N. Shibata, K. Matsunaga, T. Yamamoto and Y. Ikuhara, submitted.

[10] Hart L D, editor, Lense E, associate editor. Alumina chemicals, science and technology handbook. Westerville (OH): The Am. Ceram. Soc. Inc., (1990).

[11] W. Y. Ching, J. Am. Ceram. Soc., 73, (1990) 3135. Table. 1. Summary of chemical bonding analysis of eight bonds shown in Fig. 3.