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On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys
Univ Leoben, Dept Mat Sci, Franz Josef Str 18, A-8700 Leoben, Austria..
Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures. Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria..ORCID iD: 0000-0002-3880-0965
Czech 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..
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2022 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 240, article id 118268Article in journal (Refereed) Published
Abstract [en]

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.%.

Place, publisher, year, edition, pages
Elsevier BV , 2022. Vol. 240, article id 118268
Keywords [en]
Density functional theory, TiAl, Martensitic transformations, Diffusionless transformations
National Category
Metallurgy and Metallic Materials Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-320672DOI: 10.1016/j.actamat.2022.118268ISI: 000866455400004Scopus ID: 2-s2.0-85138453545OAI: oai:DiVA.org:kth-320672DiVA, id: diva2:1707919
Note

QC 20221102

Available from: 2022-11-02 Created: 2022-11-02 Last updated: 2022-11-02Bibliographically approved

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Ruban, Andrei V.

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