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

J 2022

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

ABDOSHAHI, Neda; Mohammad DEHGHANI; Andrei V. RUBAN; Martin FRIÁK; Mojmír ŠOB et al.

Základní údaje

Originální název

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

Autoři

ABDOSHAHI, Neda; Mohammad DEHGHANI; Andrei V. RUBAN; Martin FRIÁK; Mojmír ŠOB; Jürgen SPITALER a David HOLEC

Vydání

Acta Materialia, Elsevier Ltd, 2022, 1359-6454

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 9.400

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/22:00128036

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Density functional theory; TiAl; Martensitic transformations; Diffusionless transformations

Štítky

14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 17. 1. 2023 11:26, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

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.%.

Citovat

ABDOSHAHI, Neda; Mohammad DEHGHANI; Andrei V. RUBAN; Martin FRIÁK; Mojmír ŠOB; Jürgen SPITALER a David HOLEC. On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys. Acta Materialia. Elsevier Ltd, 2022, roč. 240, November, s. 1-9. ISSN 1359-6454. Dostupné z: https://doi.org/10.1016/j.actamat.2022.118268.

@article{2247313,
   author = {Abdoshahi, Neda and Dehghani, Mohammad and Ruban, Andrei V. and Friák, Martin and Šob, Mojmír and Spitaler, Jürgen and Holec, David},
   article_number = {November},
   doi = {https://doi.org/10.1016/j.actamat.2022.118268},
   keywords = {Density functional theory; TiAl; Martensitic transformations; Diffusionless transformations},
   language = {eng},
   issn = {1359-6454},
   journal = {Acta Materialia},
   title = {On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys},
   url = {https://doi.org/10.1016/j.actamat.2022.118268},
   volume = {240},
   year = {2022}
}

TY  - JOUR
ID  - 2247313
AU  - Abdoshahi, Neda - Dehghani, Mohammad - Ruban, Andrei V. - Friák, Martin - Šob, Mojmír - Spitaler, Jürgen - Holec, David
PY  - 2022
TI  - On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys
JF  - Acta Materialia
VL  - 240
IS  - November
SP  - 1-9
EP  - 1-9
PB  - Elsevier Ltd
SN  - 13596454
KW  - Density functional theory
KW  - TiAl
KW  - Martensitic transformations
KW  - Diffusionless transformations
UR  - https://doi.org/10.1016/j.actamat.2022.118268
N2  - 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.%.
ER  -

ABDOSHAHI, Neda; Mohammad DEHGHANI; Andrei V. RUBAN; Martin FRIÁK; Mojmír ŠOB; Jürgen SPITALER a David HOLEC. On the energetics of the cubic-to-hexagonal transformations in TiAl plus Mo alloys. \textit{Acta Materialia}. Elsevier Ltd, 2022, roč.~240, November, s.~1-9. ISSN~1359-6454. Dostupné z: https://doi.org/10.1016/j.actamat.2022.118268.

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