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\begin{document}

\title{Density functional theory study of \selectlanguage{greek}ω-\selectlanguage{english}phase in steel with varied alloying
elements\selectlanguage{english}}



\author[1]{S. Assa Aravindh}%
\author[1]{Sakari Pallaspuro}%
\author[1]{Wei Cao}%
\author[1]{Mahesh Somani}%
\author[1]{Matti Alatalo}%
\author[1]{Marko Huttula}%
\author[1]{Jukka Komi}%
\affil[1]{University of Oulu}%


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  \date{May 08, 2024}


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\selectlanguage{english}
\begin{abstract}
The presence of long abandoned, hexagonal omega (\selectlanguage{greek}ω\selectlanguage{english}) phase in steel
samples is recently gaining momentum on account of accurate transmission
electron microscopy (TEM) measurements. The formation and stabilization
of this metastable phase down to room temperature is attributed to the
combined effect of factors such as accelerated cooling, special atomic
constraints at twin boundaries, and the enrichment of solute elements
such as Al, Mn, Si, C, and Cr in the nanometer sized regimes. Here, we
present a density functional theory (DFT) study of the effect of the
above alloying elements in \selectlanguage{greek}ω-\selectlanguage{english}Fe and confirm the predictions using high
resolution TEM observations of the structure of an experimental steel at
high magnifications. It is found that the FM and ++- spin states are the
most stable for a primitive cell of \selectlanguage{greek}ω-\selectlanguage{english}Fe. The density of states
calculations show that the d band occupancy of \selectlanguage{greek}ω-\selectlanguage{english}Fe is changing in
presence of the alloying elements, and this in turn will affect the
cohesive energy. Further, the dynamical stability analysis from phonon
band structure reveals that only \selectlanguage{greek}ω-\selectlanguage{english}Fe with substitutional C exhibits
thermodynamic stability. This is in line with experimental indications
that the stabilization of \selectlanguage{greek}ω-\selectlanguage{english}phase in ferritic/martensitic steels occurs
due to the presence of special symmetry constraints at grain boundaries%
\end{abstract}%



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\textbf{Hosted file}

\verb`omega-4-dec.doc`  available at \url{https://authorea.com/users/287637/articles/412472-density-functional-theory-study-of-%CF%89-phase-in-steel-with-varied-alloying-elements}

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