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Ab-initio modeling of Fe-Mn based alloys and nanoclusters

Published online by Cambridge University Press:  27 September 2011

Peter Entel ,
Denis Comtesse ,
Heike C. Herper ,
Markus E. Gruner ,
Mario Siewert ,
Sanjubala Sahoo  and
Alfred Hucht
Peter Entel
Affiliation:
Faculty of Physics and CeNIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
Denis Comtesse
Affiliation:
Faculty of Physics and CeNIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
Heike C. Herper
Affiliation:
Faculty of Physics and CeNIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
Markus E. Gruner
Affiliation:
Faculty of Physics and CeNIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
Mario Siewert
Affiliation:
Faculty of Physics and CeNIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
Sanjubala Sahoo
Affiliation:
Faculty of Physics and CeNIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
Alfred Hucht
Affiliation:
Faculty of Physics and CeNIDE, University of Duisburg-Essen, 47048 Duisburg, Germany
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Abstract

New methods in steel design and basic understanding of the novel materials require large scale ab initio calculations of ground state and finite temperature properties of transition metal alloys. In this contribution we present ab initio modeling of the structural and magnetic properties of XYZ compounds and alloys where X, Y = Mn, Fe, Co Ni and Z = C, Si with emphasis on the Fe-Mn steels. The optimization of structural and magnetic properties is performed by using different simulation tools. In particular, the finite-temperature magnetic properties are simulated using a Heisenberg model with magnetic exchange interactions from first-principles calculations. Part of the calculations are extended to the nanoparticle range showing how ferromagnetic and antiferromagnetic trends influence the nucleation, morphologies and growth of Fe-Mn-based nanoparticles.

Keywords

electronic structuresteelmagnetic properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1296: Symposium O – New Methods in Steel Design—Steel Ab Initio , 2011 , mrsf10-1296-o04-01
Copyright
Copyright © Materials Research Society 2011

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