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On the energetics o...
On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys
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- Abdoshahi, Neda (författare)
- Univ Leoben, Dept Mat Sci, Franz Josef Str 18, A-8700 Leoben, Austria.
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- Dehghani, Mohammad (författare)
- Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria.
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- Ruban, Andrei V. (författare)
- KTH,Strukturer,Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria.
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- Friak, Martin (författare)
- 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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- Sob, Mojmir (författare)
- Czech 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.
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- Spitaler, Juergen (författare)
- Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria.
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- Holec, David (författare)
- Univ Leoben, Dept Mat Sci, Franz Josef Str 18, A-8700 Leoben, Austria.
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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)
- Elsevier BV, 2022
- 2022
- Engelska.
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Ingår i: Acta Materialia. - : Elsevier BV. - 1359-6454 .- 1873-2453. ; 240
- Relaterad länk:
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.%.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Density functional theory
- TiAl
- Martensitic transformations
- Diffusionless transformations
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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