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Atomistic Modeling of Extended Defects in Metalic Alloys: Dislocations and Grain Boundaries in Ll2 Compounds

Published online by Cambridge University Press:  28 February 2011

V. Vitek ,
G. J. Ackland  and
J. Cserti
V. Vitek
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, U.S.A
G. J. Ackland
Affiliation:
Department of Physics, University of Edinburgh, Edinburgh, U.K
J. Cserti
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, U.S.A
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Abstract

Extended defects, such as dislocations and grain boundaries, control a wide variety of material properties and their atomic structure is often a governing factor. A necessary precursor for modeling of these structures is a suitable description of atomic interactions. We present here empirical many-body potentials for alloys which represent a very simple scheme for the evaluation of total energies and yet reflect correctly the basic physical features of the alloy systems modeled. As examples of atomistic studies we show results of calculations of the core structures of screw dislocations in Ll2 compounds. The same potentials have also been used to calculate structures of grain boundaries in these compounds. The deformation and fracture behavior of Ll2 alloys is then discussed in the light of grain boundary and dislocation core studies.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 186: Symposium I – Alloy Phase Stability and Design , 1990 , 237
Copyright
Copyright © Materials Research Society 1991

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