On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys Show others and affiliations
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-320672 DOI: 10.1016/j.actamat.2022.118268 ISI: 000866455400004 Scopus ID: 2-s2.0-85138453545 OAI: oai:DiVA.org:kth-320672 DiVA, id: diva2:1707919
Note QC 20221102
2022-11-022022-11-022022-11-02 Bibliographically approved