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Solution of the Atomic Structure of the Σ=5 (310) [001] Grain Boundary in Nial by Hrem and Atomistic Simulations

Published online by Cambridge University Press:  22 February 2011

R. W. Fonda ,
M. Yan  and
D. E. Luzzi
R. W. Fonda
Affiliation:
Naval Research Laboratory, Washington, DC.
M. Yan
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM
D. E. Luzzi
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA.
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Abstract

The atomic structure of the Σ = 5 (310) [001] grain boundary in NiAl has been determined by a synergistic approach combining high resolution electron microscopy (HREM) and atomistic structure calculations. A bicrystal of controlled orientation was produced by diffusion bonding and imaged with the electron beam parallel to the [001] tilt axis. The results showed that the material remains chemically ordered up to the boundary plane. Atomistic structure calculations employed N-body empirical potentials developed for the NiAl phase to examine the changes in interfacial energy due to the incorporation of various point defects at the grain boundary. A self-consistent model structure was determined which was of lowest energy and produced calculated images which matched experimental images of the boundary. Monte Carlo simulations confirm the stability of this structure at finite temperatures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 364: Symposium L – High-Temperature Ordered Intermetallic Alloys–VI , 1994 , 461
Copyright
Copyright © Materials Research Society 1995

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