ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Ab-initio study of boron in iron and steel

Date: 22.06.2009
Place: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

Arthur Bialon

Boron is a common additive element in steel fabrication. It has a remarkable influence on the operational characteristics and the mechanical properties of steel. For example, an increasing boron content is reported to improve the creep rupture strength while it simultaneously lowers the impact toughness. An overall picture of the behaviour of boron in iron and steel is still missing. First-principles simulations may help to classify the influence of boron on the electronic structure and bond formation. Recent first-principles investigations of boron impurities at iron grain boundaries, however, lead to inconsistent results whether boron enhances the cohesion of grain boundaries or not. We present results on the formation energy of binary iron-boron compounds and the boron-boron interaction in iron. We plan to use the results to develop a coarse grained tight-binding description of the electronic structure. This will serve as a basis for the computationally efficient bond-order potentials and thereby enable us to reach experimentally more relevant time and length scales.

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