Tight-binding simulation of transition-metal alloys

J Phys Condens Matter. 2011 Jul 13;23(27):276004. doi: 10.1088/0953-8984/23/27/276004. Epub 2011 Jun 21.

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.

Publication types

  • Research Support, Non-U.S. Gov't