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Grain Boundary Characteristics Evaluation by Atomistic Investigation Methods

Published online by Cambridge University Press:  31 January 2011

Yoshiyuki Kaji ,
Tomohito Tsuru  and
Yoji Shibutani
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
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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.

Keywords

grain boundariessimulationdislocations
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1215: Symposium V – Materials Research Needs to Advance Nuclear Energy , 2009 , 1215-V16-24
Copyright
Copyright © Materials Research Society 2010

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