ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Analytic bond-order potentials for dynamical simulations

Date: 17.02.2014
Place: TMS Annual Meeting and Exhibition, San Diego, USA

Thomas Hammerschmidt
Bernhard Seiser, Department of Materials, University of Oxford, Oxford, United Kingdom
Miroslav Čák
David Pettifor, Department of Materials, University of Oxford, Oxford, United Kingdom
Ralf Drautz

The bond-order potentials (BOP) are based on tight-binding (TB) models that can be parameterised from density-functional theory calculations. The BOP provide an approximation to the TB density of states (DOS) that can be systematically improved by increasing the number of moments which corresponds to an extended consideration of the atomic environment. Using two moments in the BOP is equivalent to the embedded-atom method, while an infinite number of moments corresponds to a TB calculation. We will briefly review the BOP methodology and demonstrate the successful coarse-graining DFT-TB-BOP for the case of complex intermetallic phases. We will compare the numeric BOP to the analytic BOP and show that only the analytic BOP provide exact forces. In view of large-scale simulations, we will also discuss the scaling and performance of the analytic BOP in our BOPfox software package.

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