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arXiv · 1008.0508

Rescaled potential for transition metal solutes in a-iron

D. J. Hepburn·G. J. Ackland·P. Olsson
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Abstract

We present empirical potentials for dilute transition metal solutes in a-iron. It is in the Finnis-Sinclair form and is therefore suitable for billion atom molecular dynamics simulations. First principles calculation shows that there are clear trends across the transition metal series which enable us to relate the rescaling parameters to principal quantum number and number of d electrons. The potential has been developed using a rescaling technique to provide solute-iron and solute-solute interactions from an existing iron potential.

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D. J. Hepburn, G. J. Ackland, P. Olsson. 2010-08-03. Rescaled potential for transition metal solutes in a-iron. https://arxiv.org/abs/1008.0508

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