Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 62: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 62.5: Talk

Thursday, March 15, 2018, 16:45–17:00, TC 006

Systematic development of analytic bond-order potentials for W, Re and Os — •Aparna P. A. Subramanyam, Jan Jenke, Thomas Hammerschmidt, and Ralf Drautz — ICAMS, Ruhr University Bochum, Bochum, Germany

The limited applicability of accurate quantum mechanical simulations to extended time and length scales calls for approximate interatomic interaction models in order to perform large-scale atomistic simulations. In this work we show the coarse graining of the electronic structure to tight binding and analytic bond-order potentials (BOPs).

We present the systematic parameterization of BOPs for the transition metals W, Re and Os. In particular we demonstrate the systematic parameterisation from downfolding the DFT eigenspectrum to a TB basis that is then solved on the BOP level. The accuracy of the BOPs is validated with respect to the structural stability, to the formation energies of point defects and the formation energies of planar defects like stacking faults and twin boundaries. We furthermore validate the transferability of the BOPs with a comprehensive set of different atomic environments.