Hostname: page-component-586b7cd67f-tf8b9 Total loading time: 0 Render date: 2024-11-23T04:24:30.805Z Has data issue: false hasContentIssue false

Grain Boundary Characteristics Evaluation by Atomistic Investigation Methods

Published online by Cambridge University Press:  31 January 2011

Yoshiyuki Kaji
Affiliation:
[email protected], Japan Atomic Energy Agency, Nuclear Science and Engineering Directorate, Tokai-mura, Japan
Tomohito Tsuru
Affiliation:
[email protected], Japan Atomic Energy Agency, Nuclear Science and Engineering Directorate, Tokai-mura, Japan
Yoji Shibutani
Affiliation:
[email protected], Osaka University, Department of Mechanical Engineering, Osaka, Japan
Get access

Abstract

The grain boundary has been recognized for one of the major defect structures in determining the material strength. It is increasingly important to understand the individual characteristics of various types of grain boundaries due to the recent advances in material miniaturization technique.

In the present study three types of grain boundaries of coincidence site lattice (CSL), small angle (SA), and random types are considered as the representative example of grain boundaries. The grain boundary energies and atomic configurations of CSL are first evaluated by first-principle density functional theory (DFT) and the embedded atom method (EAM) calculations. SA and random grain boundaries are subsequently constructed by the same EAM and the fundamental characteristics are investigated by the discrete dislocation mechanics models and the Voronoi polyhedral computational geometric method. As the result, it is found that the local structures are well accorded with the previously reported high resolution-transmission electron microscope (HR-TEM) observations, and that stress distributions of CSL and SA grain boundaries are localized around the grain boundary core. The random grain boundary shows extremely heterogeneous core structures including a lot of pentagon-shaped Voronoi polyhedral resulting from the amorphous-like structure.

Type
Research Article
Copyright
Copyright © Materials Research Society 2010

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Hall, E. O. Proc. Phys. Soc. B, 64,(1951), 747753.Google Scholar
2. Petch, N. J. Petch, J. Iron and Steel Inst.,(1953), 2528.Google Scholar
3. Ikuhara, Y. Nishimura, H. Nakamura, A. Matsunaga, K. Yamamoto, T. and Lagerlof, K. P. D., J. Am. Ceram. Soc, 86,(2003), 595602.Google Scholar
4. Minor, A. M. Lilleodden, E.T. Stach, E. A. and Morris, J. W. Jr. , J. Mater. Res., 19-1,(2004), 176182.Google Scholar
5. Wright, A. F. and Atlas, S. R. Phys. Rev. B,50-20 (1994), 1524815260.Google Scholar
6. Braithwaite, J. S. and Rez, P., Acta Mater., 53,(2005), 27152726.Google Scholar
7. Yamaguchi, M. Shiga, M. and Kaburaki, H. Science, 307 393397.Google Scholar
8. Swygenhoven, H. Van and Derlet, P. M. Phys. Rev. B B, 64,(2001), 224105.Google Scholar
9. Swygenhoven, H. Van, Derlet, P. M. and Hasnaoui, A. Phys. Rev. B, 66(2002), 024101.Google Scholar
10. Yamakov, V. Wolf, D. Phillopot, S. R. and Gleiter, H. Acta Mater., 51,(2003), 41354147.Google Scholar
11. Mishin, Y. Farkas, D. Mehl, M. J. and Papacons, D. A. Papaconstantopoulos, tantopoulos, Phys. Rev. B, 59,(1999), 33933407.Google Scholar
12. Miwa, Y. Kaji, Y. Tsukada, T. Kato, Y. Tomita, T. Nagata, N. Douzaki, K. and Taguchi, H. Proc. 13 th International Conference on Environmental Degradation of Materials in Nuclear Power Systems(2007)Google Scholar
13. Allen, M. P. and Tildesley, D. Computer Simulation of Liquid, Clarendon, Oxford(1987).Google Scholar