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

Neda Abdoshahi, Mohammed Dehghani, Andrei V. Ruban, Martin Friák, Mojmír Šob, J. Spitaler, David Holec

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung


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 transformation 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 hcpbcc for both ordered and disordered states when Mo content exceeds at.%.
Seiten (von - bis)118268
FachzeitschriftActa materialia
PublikationsstatusElektronische Veröffentlichung vor Drucklegung. - 24 Aug. 2022

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