ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Tight-binding modelling of iron and steel

Date: 29.09.2010
Place: ICAMS Scientific Retreat, Attendorn, Germany

Eunan McEniry
Georg Madsen
Ralf Drautz

In order to perform atomistic simulations of steels, it is necessary to have a detailed understanding of the complex interatomic interactions in the material. The tight-binding approximation provides an computationally efficient, yet accurate, method to investigate such interactions. In the present work, a tight-binding model for iron, including magnetism, has been parameterised from ab-initio density-functional calculations, and its transferability between various structures is discussed. To describe the effects of alloying in steel, it is necessary to consider other transition metals, and light elements, which have a significant effect on the mechanical properties of the steel. We show how this is achieved within the present methodology. We will demonstrate, by numerical simulation, the application of the method to various structures, and compare the results to full ab-initio calculations.

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