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

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On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys. / Abdoshahi, Neda; Dehghani, Mohammed; Ruban, Andrei V. et al.
In: Acta materialia, Vol. 240.2022, No. November, 24.08.2022, p. 118268.

Research output: Contribution to journal › Article › Research › peer-review

Harvard

Abdoshahi, N, Dehghani, M, Ruban, AV, Friák, M, Šob, M, Spitaler, J & Holec, D 2022, 'On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys', Acta materialia, vol. 240.2022, no. November, pp. 118268. https://doi.org/10.1016/j.actamat.2022.118268

APA

Abdoshahi, N., Dehghani, M., Ruban, A. V., Friák, M., Šob, M., Spitaler, J., & Holec, D. (2022). On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys. Acta materialia, 240.2022(November), 118268. Advance online publication. https://doi.org/10.1016/j.actamat.2022.118268

Vancouver

Abdoshahi N, Dehghani M, Ruban AV, Friák M, Šob M, Spitaler J et al. On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys. Acta materialia. 2022 Aug 24;240.2022(November):118268. Epub 2022 Aug 24. doi: 10.1016/j.actamat.2022.118268

Author

Abdoshahi, Neda ; Dehghani, Mohammed ; Ruban, Andrei V. et al. / On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys. In: Acta materialia. 2022 ; Vol. 240.2022, No. November. pp. 118268.

Bibtex - Download

@article{e05649f8082d4d1e8e19a1c93be77925,
title = "On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys",
abstract = "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 transformation 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 hcpbcc for both ordered and disordered states when Mo content exceeds at.%.",
author = "Neda Abdoshahi and Mohammed Dehghani and Ruban, {Andrei V.} and Martin Fri{\'a}k and Mojm{\'i}r {\v S}ob and J. Spitaler and David Holec",
year = "2022",
month = aug,
day = "24",
doi = "10.1016/j.actamat.2022.118268",
language = "English",
volume = "240.2022",
pages = "118268",
journal = "Acta materialia",
issn = "1359-6454",
publisher = "Elsevier",
number = "November",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys

AU - Abdoshahi, Neda

AU - Dehghani, Mohammed

AU - Ruban, Andrei V.

AU - Friák, Martin

AU - Šob, Mojmír

AU - Spitaler, J.

AU - Holec, David

PY - 2022/8/24

Y1 - 2022/8/24

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 transformation 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 hcpbcc for both ordered and disordered states when Mo content exceeds at.%.

AB - 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 transformation 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 hcpbcc for both ordered and disordered states when Mo content exceeds at.%.

U2 - 10.1016/j.actamat.2022.118268

DO - 10.1016/j.actamat.2022.118268

M3 - Article

VL - 240.2022

SP - 118268

JO - Acta materialia

JF - Acta materialia

SN - 1359-6454

IS - November

ER -

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