On the energetics of the cubic-to-hexagonal transformations in TiAl+Mo alloys
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in: Acta materialia, Jahrgang 240.2022, Nr. November, 24.08.2022, S. 118268.
Publikationen: Beitrag in Fachzeitschrift › Artikel › Forschung › (peer-reviewed)
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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 -
