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On the energetics of the cubic‐to‐hexagonal transformations in TiAl+Mo alloys
- 1.0561578 - ÚFM 2023 RIV GB eng J - Journal Article
Abdoshahi, N. - Dehghani, M. - Ruban, A. V. - Friák, Martin - Šob, Mojmír - Spitaler, J. - Holec, D.
On the energetics of the cubic‐to‐hexagonal transformations in TiAl+Mo alloys.
Acta Materialia. Roč. 240, NOV (2022), č. článku 118268. ISSN 1359-6454. E-ISSN 1873-2453
Institutional support: RVO:68081723
Keywords : Density functional theory * TiAl * Martensitic transformations * Diffusionless transformations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 9.4, year: 2022
Method of publishing: Open access
https://www.sciencedirect.com/science/article/pii/S1359645422006486?via%3Dihub
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 12at.%.
Permanent Link: https://hdl.handle.net/11104/0334355
Number of the records: 1