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Study of the Mechanical Behavior of BCC Transition Metals Using Bond-Order Potentials

Published online by Cambridge University Press:  15 February 2011

M. Mrovec ,
V. Vitek ,
D. Nguyen-Manh ,
D. G. Pettifor ,
L. G. Wang  and
M. Sob
M. Mrovec
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104-6272, U.S.A.
V. Vitek
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104-6272, U.S.A.
D. Nguyen-Manh
Affiliation:
Department of Materials, University of Oxford, Parks Road, Oxford OX 1 3PH, U.K.
D. G. Pettifor
Affiliation:
Department of Materials, University of Oxford, Parks Road, Oxford OX 1 3PH, U.K.
L. G. Wang
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Zizkova 22, Brno, Czech Republic
M. Sob
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Zizkova 22, Brno, Czech Republic
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Abstract

Deformation properties of body-centered-cubic transition metals are controlled by the core structure of screw dislocations and their studies involve extensive computer simulations. In this paper we present the recently constructed bond-order potentials (BOP) that are based on the realspace parametrized tight-binding method. In order to examine the applicability of the potentials we have evaluated the energy differences of alternative structures, investigated several transformation paths leading to large distortions and calculated phonon dispersions. Using these potentials we have calculated γ-surfaces that relate to the dislocation core structures and discuss then the importance of directional bonding in studies of dislocations in transition metals.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 578: Symposia A/C – Multiscale Phenomena in Materials - Experiments in Modeling , 1999 , 199
Copyright
Copyright © Materials Research Society 2000

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