| 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://dx.doi.org/10.1016/j.actamat.2022.118268. |
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@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 = {http://dx.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://dx.doi.org/10.1016/j.actamat.2022.118268.
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