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

Nurmi, E.Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Univ Turku, Ctr Mat & Surfaces MatSurf, FI-20014 Turku, Finland.;Natl Doctoral Programme Nanosci NGS NANO, Jyvaskyla, Finland. (författare)

QC 20160308. QC 20160319
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.

Wang, Guisheng,1985-KTH,Materialvetenskap,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.(Swepub:kth)u1y4oe86 (författare)
Kokko, K.Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Univ Turku, Ctr Mat & Surfaces MatSurf, FI-20014 Turku, Finland. (författare)
Vitos, LeventeUppsala universitet,KTH,Materialvetenskap,Uppsala University, Sweden; Wigner Research Centre for Physics, Hungary,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.(Swepub:uu)lvi21721 (författare)
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Univ Turku, Ctr Mat & Surfaces MatSurf, FI-20014 Turku, Finland.;Natl Doctoral Programme Nanosci NGS NANO, Jyvaskyla, Finland.Materialvetenskap (creator_code:org_t)

Ingår i:Philosophical Magazine: Taylor & Francis96:2, s. 122-1331478-64351478-6443

Av författaren/redakt...: Nurmi, E.; Wang, Guisheng, ...; Kokko, K.; Vitos, Levente

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