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Full-Text Articles in Engineering Science and Materials
Development Of Bond-Order Potentials For Body-Centered-Cubic Transition Metals And Their Application In Atomistic Studies Of Plastic Properties Mediated By Dislocations, Yi-Shen Lin
Publicly Accessible Penn Dissertations
DEVELOPMENT OF BOND-ORDER POTENTIALS FOR BODY-CENTERED-CUBIC TRANSITION METALS AND THEIR APPLICATION IN ATOMISTIC STUDIES OF PLASTIC PROPERTIES MEDIATED BY DISLOCATIONS
Professor Vaclav Vitek
Bond-order potentials (BOPs), based on the tight binding (TB) approach for the evaluation of bonding, are an real-space method. They are eminently suitable for atomistic simulations of extended defects in transition metals in which the bonding is mixed nearly free electron and covalent. The latter requires a rigorous quantum mechanical treatment performed within the TB. In this Thesis, new BOPs were developed for non-magnetic BCC transition metals, V, Nb, Ta, Cr, Mo and W ...