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Just another WordPress site - Ruhr-Universität Bochum

conference

Environmental tight-binding for multicomponent metallic alloys

Eunan McEniry, Ruhr-Universität Bochum, Bochum, Germany

Georg Madsen, Ruhr-Universität Bochum, Bochum, Germany

Ralf Drautz, Ruhr-Universität Bochum, Bochum, Germany

Time & Place
  • Date: 26.11.2012
  • Time:
  • Place: MRS Fall Meeting, Boston, USA

Abstract

The development of accurate and transferable models to describe multicomponent systems is attracting considerable interest in materials modelling. Tight-binding models derived from the density functional theory potentially provide an accurate and systematic approach to this problem. The present contribution outlines our attempts to develop such models for transition-metal-based complex alloys, and efforts to extend their applicability towards larger-scale molecular dynamics simulations within a linear-scaling framework.

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