ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Tight-binding simulation of transition-metal alloys

E. J. McEniry, G. Madsen, J. Drain, R. Drautz.

Journal of Physics: Condensed Matter, 23, 276004, (2011)

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.

Keyword(s): sigma-phase; bond; Fe
DOI: 10.1088/0953-8984/23/27/276004
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