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Bond-Order Potentials for Molybdenum and Niobium: An Assessment of Their Quality

Published online by Cambridge University Press:  10 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 OX1 3PH, U. K.
D. G. Pettifor
Affiliation:
Department of Materials, University of Oxford, Parks Road, Oxford OX1 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

The bond-order potentials (BOP) have been constructed for Mo and Nb. These potentials are based on the real-space parametrized tight-binding method in which diagonalization of the Hamiltonian is avoided by direct calculation of the bond-order. In this scheme the energy consists of three parts: The bond part that comprises contributions of d electrons and introduces into the scheme the covalent character of bonding, the central-force many-body part that reflects the environmental dependence of sp overlap repulsion and a pair-wise contribution. The potentials were tested by calculation of energy differences between the bcc and several alternate structures and by investigating the trigonal deformation path. These calculations have been made in parallel using BOP and the full-potential linearized augmented plane-wave method. The central-force many-body Finnis-Sinclair type potentials have also been included into the study of the deformation path. This evaluation of BOP reveals that the potentials reproduce very closely the ab initio results and are, therefore, very suitable for atomistic studies of extended defects in the transition metals.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 529
Copyright
Copyright © Materials Research Society 1999

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