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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F22%3A00561578" target="_blank" >RIV/68081723:_____/22:00561578 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S1359645422006486?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S1359645422006486?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.actamat.2022.118268" target="_blank" >10.1016/j.actamat.2022.118268</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

Diffusionless transformations allow access to metastable phases and enrich the materials design portfolio.nThey are well suited for atomistic modeling, nonetheless, they are challenging when involving disorderednsystems or alloys with complex compositions. This work presents a comprehensive study of transforma-ntion energetics between bcc and hcp ordered and disordered phases in the TiAl+Mo model alloy system.nBy employing two complementary techniques I. VASP-SQS, and II. EMTO-CPA, we can show that chemicalndisorder flattens the energy landscape but may introduce a small barrier. Unlike that, the energetics ofnordered phases are barrier-less and hence would suggest a spontaneous transformation. Finally, we shownthat Mo stabilizes the bcc phases, leading to a barrier-less transformation hcp→bcc for both ordered andndisordered states when Mo content exceeds 12at.%.

Název v anglickém jazyce

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

Popis výsledku anglicky

Diffusionless transformations allow access to metastable phases and enrich the materials design portfolio.nThey are well suited for atomistic modeling, nonetheless, they are challenging when involving disorderednsystems or alloys with complex compositions. This work presents a comprehensive study of transforma-ntion energetics between bcc and hcp ordered and disordered phases in the TiAl+Mo model alloy system.nBy employing two complementary techniques I. VASP-SQS, and II. EMTO-CPA, we can show that chemicalndisorder flattens the energy landscape but may introduce a small barrier. Unlike that, the energetics ofnordered phases are barrier-less and hence would suggest a spontaneous transformation. Finally, we shownthat Mo stabilizes the bcc phases, leading to a barrier-less transformation hcp→bcc for both ordered andndisordered states when Mo content exceeds 12at.%.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Acta Materialia

ISSN

1359-6454

e-ISSN

1873-2453

Svazek periodika

240

Číslo periodika v rámci svazku

NOV

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

118268

Kód UT WoS článku

000866455400004

EID výsledku v databázi Scopus

2-s2.0-85138453545