A1 Refereed original research article in a scientific journal

Assessing the elastic properties and ductility of Fe-Cr-Al alloys from ab initio calculations




AuthorsNurmi E, Wang G, Kokko K, Vitos L

PublisherTAYLOR & FRANCIS LTD

Publication year2016

JournalPhilosophical Magazine

Journal name in sourcePHILOSOPHICAL MAGAZINE

Journal acronymPHILOS MAG

Volume96

Issue2

First page 122

Last page133

Number of pages12

ISSN1478-6435

DOIhttps://doi.org/10.1080/14786435.2015.1119906


Abstract

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.




Last updated on 2024-26-11 at 21:46