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.

Originální 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

angličtina

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.

Klíčová slova

Density functional theory; TiAl; Martensitic transformations; Diffusionless transformations

Autoři

Abdoshahi N., Dehghani M., Ruban A.V., Friák M., Šob M., Spitaler J. Holec D.

Vydáno

1. 2. 2022

Nakladatel

PERGAMON-ELSEVIER SCIENCE LTD

Místo

OXFORD

ISSN

1359-6454

Periodikum

Acta materialia

Ročník

240

Číslo

2022

Stát

Spojené státy americké

Strany od

118268

Strany do

118276

Strany počet

9

URL

https://reader.elsevier.com/reader/sd/pii/S1359645422006486?token=73D1AA3315F4D72D8AF4455F8AFD4095B4E8843750A41543C5F796147A4CE8981C9C9EE029D6288C4B0EBCC1DD6F6F1A&originRegion=eu-west-1&originCreation=20230213102746

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",
  journal="Acta materialia",
  year="2022",
  volume="240",
  number="2022",
  pages="9",
  doi="10.1016/j.actamat.2022.118268",
  issn="1359-6454",
  url="https://reader.elsevier.com/reader/sd/pii/S1359645422006486?token=73D1AA3315F4D72D8AF4455F8AFD4095B4E8843750A41543C5F796147A4CE8981C9C9EE029D6288C4B0EBCC1DD6F6F1A&originRegion=eu-west-1&originCreation=20230213102746"
}