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A Molecular Dynamics Simulation Study of Defect Production in Vanadium

Published online by Cambridge University Press:  21 February 2011

K. Morishita and
T. Diaz De La Rubia
K. Morishita
Affiliation:
Lawrence Livermore National Laboratory, P.O. Box 808, L-268, Livermore, CA 94550University of Tokyo, Department of Quantum Engineering and Systems Science, 7–3-1 Hongo, Bunkyo-ku, Tokyo 113, Japan
T. Diaz De La Rubia
Affiliation:
Lawrence Livermore National Laboratory, P.O. Box 808, L-268, Livermore, CA 94550
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Abstract

We performed molecular dynamics simulations to investigate the process of defect production in pure vanadium. The interaction of atoms was described by the EAM interatomic potential modified at short range to merge smoothly with the universal potential for description of the high energy recoils in cascades. The melting point of this EAM model of vanadium was found to be consistent with the experimental melting temperature. The threshold energies of displacement events in the model system are also consistent with experimental minimum threshold in vanadium, and its average was found to be 44 eV. We evaluated the efficiencies of defect production in the displacement events initiated by recoils with kinetic energy up to 5 keV, and found that the probability of cluster formation is smaller than that of simulated events in fee metals reported in the literature.

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