title: Tight-binding simulation of transition-metal alloys.
abstract: In order to perform atomistic simulations of steel, it is necessary to have a detailed understanding of the complex interatomic interactions in transition metals and their alloys. The tight-binding approximation provides a computationally efficient, yet accurate, method to investigate such interactions. In the present work, an orthogonal tight-binding model for Fe, Mn and Cr, with the explicit inclusion of magnetism, has been parameterized from ab initio density-functional calculations.
authors.affiliation: Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, Germany. eunan.mceniry@rub.de
authors.forename: Eunan J
authors.initials: EJ
authors.lastname: McEniry
authors.forename: Georg K H
authors.initials: GK
authors.lastname: Madsen
authors.forename: John F
authors.initials: JF
authors.lastname: Drain
authors.forename: Ralf
authors.initials: R
authors.lastname: Drautz