Detail publikace
On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys
Abdoshahi N. Dehghani M. Ruban A.V. Friák M. Šob M. Spitaler J. Holec D.
Anglický název
On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys
Typ
článek v časopise ve Web of Science, Jimp
Jazyk
en
Originální abstrakt
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.%.(c) 2022 Published by Elsevier Ltd on behalf of Acta Materialia Inc.
Anglický abstrakt
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.%.(c) 2022 Published by Elsevier Ltd on behalf of Acta Materialia Inc.
Klíčová slova anglicky
Density functional theory; TiAl; Martensitic transformations; Diffusionless transformations
Vydáno
01.02.2022
Nakladatel
PERGAMON-ELSEVIER SCIENCE LTD
Místo
OXFORD
ISSN
1359-6454
Ročník
240
Číslo
2022
Počet stran
9
BIBTEX
@article{BUT182752,
author="Martin {Friák} and Mojmír {Šob} and Neda {Abdoshahi} and Mohammad {Dehghani} and Andrei V. {Ruban} and David {Holec} and Juergen {Spitaler},
title="On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys",
year="2022",
volume="240",
number="2022",
month="February",
publisher="PERGAMON-ELSEVIER SCIENCE LTD",
address="OXFORD",
issn="1359-6454"
}