Assessing the elastic properties and ductility of Fe-Cr-Al alloys from ab initio calculations
2016 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 96, no 2, 122-133 p.Article in journal (Refereed) PublishedText
Fe-Al is one of the best corrosion resistant alloys at high temperatures. The flip side of Al addition to Fe is the deterioration of the mechanical properties. This problem can be solved by adding a suitable amount of third alloying component. In the present work, we use ab initio calculations based on density functional theory to study the elastic properties of Fe1-x-yCrxAly alloys for Al and Cr contents up to 20 at.%. We assess the ductility as a function of chemistry by making use of the semi-empirical correlations between the elastic parameters and mechanical properties. In particular, we derive the bulk modulus to shear modulus ratio and the Cauchy pressure and monitor their trends in terms of chemical composition. The present findings are contrasted with the previously established oxidation resistance of Fe-Cr-Al alloys.
Place, publisher, year, edition, pages
2016. Vol. 96, no 2, 122-133 p.
ab initio, Fe-Cr-Al, alloys, ductility, mechanical properties, elasticity
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-280902DOI: 10.1080/14786435.2015.1119906ISI: 000369872800003OAI: oai:DiVA.org:uu-280902DiVA: diva2:912320
FunderSwedish Research CouncilCarl Tryggers foundation