Importance of Thermally Induced Magnetic Excitations in First-principles Simulations of Elastic Properties of Transition Metal Alloys
2012 (English)In: Solid State Phenomena, ISSN 1012-0394, Vol. 190, 291-294 p.Article in journal (Refereed) Published
We demonstrate the importance of accounting for the complex magnetic ground state and finite temperature magnetic excitations in theoretical simulations of structural and elastic properties of transition metal alloys. Considering Fe72Cr16Ni12 face centered cubic (fcc) alloy, we compare results of first-principles calculations carried out for ferromagnetic and non-magnetic states, as well as for the state with disordered local moments. We show that the latter gives much more accurate description of the elastic properties for paramagnetic alloys. We carry out a determination of the magnetic ground state for fcc Fe-Mn alloys, considering collinear, as well as non-collinear states, and show the sensitively of structural and elastic properties in this system to the detailed alignment between magnetic moments. We therefore conclude that it is essential to develop accurate models of the magnetic state for the predictive description of properties of transition metal alloys.
Place, publisher, year, edition, pages
2012. Vol. 190, 291-294 p.
Magnetic transition metal alloys, magnetic ground state, disordered local moments, elastic properties, first-principles simulations
IdentifiersURN: urn:nbn:se:liu:diva-78775DOI: 10.4028/www.scientific.net/SSP.190.291ISI: 000308061600070OAI: oai:DiVA.org:liu-78775DiVA: diva2:535777