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Atomistic Studies of Grain Boundaries in NiAl

Published online by Cambridge University Press:  22 February 2011

M. Yan ,
S. P. Chen  and
V. Vitek
M. Yan
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
S. P. Chen
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
V. Vitek
Affiliation:
Dept. of Materials Science and Engineering, Univ. of Pennsylvania, Philadelphia, PA 19104
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Abstract

This paper presents the results of atomistic studies of grain boundaries in NiAl B2 alloy. The interatomic forces are described by Finnis-Sinclair type N-body potentials, and are fitted to properties of NiAl. The results show that the structure, energy and cohesive strength of a grain boundary depend strongly on its chemistry, and a grain boundary possessing more Al is the weakest. Energies of antisite defects at the grain boundary ∑5 {210} are also calculated, and the results suggest that Al has much larger tendency to segregate at a grain boundary than Ni does.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 364: Symposium L – High-Temperature Ordered Intermetallic Alloys–VI , 1994 , 455
Copyright
Copyright © Materials Research Society 1995

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