ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Environmental tight-binding for multicomponent metallic alloys

Date: 26.11.2012
Place: MRS Fall Meeting, Boston, USA

Eunan McEniry
Georg Madsen
Ralf Drautz

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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