ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Ab-initio study of structural stability of Fe-B phases

Date: 22.03.2010
Place: DPG Spring Meeting 2010, Regensburg, Germany

Arthur Bialon
Thomas Hammerschmidt
Ralf Drautz

Boron is added to steels in small concentrations to improve strength, creep resistance and corrosion properties. However, the impact of boron can be beneficial or detrimental, depending on the steel composition, the boron concentration and the fabrication process itself. A conclusive picture of borons’ influence on the mechanical properties and operational characteristics of steel is still missing. A first step towards an atomistic understanding of boron in steels is the study of structural stability of Fe-B bulk phases. To this end, we performed spin-polarized density-functional theory (DFT) calculations of the Fe-B system. In particular, we calculated the heat-of-formation of Fe-B for a large set of structures. The set of investigated crystal structures is based on a collection of experimentally observed phases of transition metals with light elements. We compare our DFT results to the experimental phase diagram of Fe-B and discuss the interaction of boron in iron.

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