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Assessing the elastic properties and ductility of Fe-Cr-Al alloys from ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Uppsala University, Sweden; Wigner Research Centre for Physics, Hungary.ORCID iD: 0000-0003-2832-3293
2016 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 96, no 2, 122-133 p.Article in journal (Refereed) Published
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Abstract [en]

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
Taylor & Francis, 2016. Vol. 96, no 2, 122-133 p.
Keyword [en]
ab initio, Fe-Cr-Al, alloys, ductility, mechanical properties, elasticity
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-183337DOI: 10.1080/14786435.2015.1119906ISI: 000369872800003Scopus ID: 2-s2.0-84953807081OAI: oai:DiVA.org:kth-183337DiVA: diva2:910093
Note

QC 20160308. QC 20160319

Available from: 2016-03-08 Created: 2016-03-07 Last updated: 2016-11-29Bibliographically approved

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CiteExportLink to record
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  • apa
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