On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys

Abdoshahi, NedaUniv Leoben, Dept Mat Sci, Franz Josef Str 18, A-8700 Leoben, Austria. (author)

QC 20221102
Diffusionless transformations allow access to metastable phases and enrich the materials design portfolio. They are well suited for atomistic modeling; nonetheless, they are challenging when involving disordered systems or alloys with complex compositions. This work presents a comprehensive study of transforma-tion energetics between bcc and hcp ordered and disordered phases in the TiAl+Mo model alloy system. By employing two complementary techniques I. VASP-SQS, and II. EMTO-CPA, we can show that chemical disorder flattens the energy landscape but may introduce a small barrier. Unlike that, the energetics of ordered phases are barrier-less and hence would suggest a spontaneous transformation. Finally, we show that Mo stabilizes the bcc phases, leading to a barrier-less transformation hcp -+ bcc for both ordered and disordered states when Mo content exceeds ti 12 at.%.

Dehghani, MohammadMat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria. (author)
Ruban, Andrei V.KTH,Strukturer,Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria.(Swepub:kth)u1uo08he (author)
Friak, MartinCzech Acad Sci, Inst Phys Mat, Zizkova 22, CZ-61662 Brno, Czech Republic.;Brno Univ Technol, Fac Mech Engn, Inst Mat Sci & Engn, Tech 2896-2, CZ-61669 Brno, Czech Republic. (author)
Sob, MojmirCzech Acad Sci, Inst Phys Mat, Zizkova 22, CZ-61662 Brno, Czech Republic.;Masaryk Univ, Fac Sci, Dept Chem, Kotlarska 2, CZ-61137 Brno, Czech Republic. (author)
Spitaler, JuergenMat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria. (author)
Holec, DavidUniv Leoben, Dept Mat Sci, Franz Josef Str 18, A-8700 Leoben, Austria. (author)
Univ Leoben, Dept Mat Sci, Franz Josef Str 18, A-8700 Leoben, Austria.Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria. (creator_code:org_t)

By the author/editor: Abdoshahi, Neda; Dehghani, Mohamm ...; Ruban, Andrei V.; Friak, Martin; Sob, Mojmir; Spitaler, Juerge ...; show more...; Holec, David; show less...

About the subject

ENGINEERING AND TECHNOLOGY: ENGINEERING AND ...; and Materials Engine ...; and Metallurgy and M ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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