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Elastic properties of fcc Fe-Mn-X (X=Cr, Co, Ni, Cu) alloys from first-principles calculations
Materials Chemistry, RWTH Aachen University, Aachen, Germany.
Materials Chemistry, RWTH Aachen University, Aachen, Germany.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.ORCID-id: 0000-0002-7563-1494
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
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2013 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, nr 22Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The influence of the valence electron concentration of X in fcc Fe-Mn-X (X=Cr, Co, Ni, Cu) alloys on the elastic and magnetic properties has been studied by means of ab initio calculations for alloy element concentrations of up to 8 at. % X. We observe that Cu increases the bulk-to-shear modulus (B/G) ratio by 19.2%. Simultaneously magnetic moments of Fe and Mn increase strongly. The other alloying elements induce less significant changes in B/G. The trends in B/G may be understood by considering the changes in G induced by the variation in valence electron concentration (VEC). As the VEC is increased, more pronounced metallic bonds are formed, giving rise to smaller shear modulus values. The changes in magnetic moments may be explained by the magnetovolume effect. Alloys with smaller VEC as Fe-Mn exhibit a decrease in local magnetic moments and equilibrium lattice parameters, while alloys with larger VEC as Fe-Mn demonstrate an increase in local magnetic moments and equilibrium lattice parameters. These data provide the basis for the design of Mn-rich steels with enhanced elastic properties.

sted, utgiver, år, opplag, sider
American Physical Society , 2013. Vol. 87, nr 22
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URN: urn:nbn:se:liu:diva-96471DOI: 10.1103/PhysRevB.87.224103ISI: 000320103700002OAI: oai:DiVA.org:liu-96471DiVA, id: diva2:642919
Tilgjengelig fra: 2013-08-23 Laget: 2013-08-20 Sist oppdatert: 2017-12-06

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