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Small concentrations of alloying elements can modify the
α
α
-
γ
γ
phase transition temperature
T
c
Tc
of Fe. We study this effect using an atomistic model based on a set of many-body interaction potentials for iron and several alloying elements. Free-energy calculations based on perturbation theory allow us to determine the change in
T
c
Tc
introduced by the alloying element. The resulting changes are in semi-quantitative agreement with experiment. The effect is traced back to the shape of the pair potential describing the interaction between the Fe and the alloying atom
Influence of the Crystal Surface on the Austenitic and Martensitic Phase Transition in Pure Iron
(2018)
Using classical molecular dynamics simulations, we studied the influence that free
surfaces exert on the austenitic and martensitic phase transition in iron. For several single-indexed
surfaces—such as (100)bcc and (110)bcc as well as (100)fcc and (110)fcc surfaces—appropriate
pathways exist that allow for the transformation of the surface structure. These are the Bain,
Mao, Pitsch, and Kurdjumov–Sachs pathways, respectively. Tilted surfaces follow the pathway
of the neighboring single-indexed plane. The austenitic transformation temperature follows the
dependence of the specific surface energy of the native bcc phase; here, the new phase nucleates at
the surface. In contrast, the martensitic transformation temperature steadily decreases when tilting
the surface from the (100)fcc to the (110)fcc orientation. This dependence is caused by the strong
out-of-plane deformation that (110)fcc facets experience under the transformation; here, the new
phase also nucleates in the bulk rather than at the surface.
Indentation into a metastable austenite may induce the phase transformation to the bcc phase. We study this process using
atomistic simulation. At temperatures low compared to the equilibrium transformation temperature, the indentation triggers the
transformation of the entire crystallite: after starting the transformation, it rapidly proceeds throughout the simulation crystallite.
The microstructure of the transformed sample is characterized by twinned grains. At higher temperatures, around the equilibrium
transformation temperature, the crystal transforms only locally, in the vicinity of the indent pit. In addition, the indenter
produces dislocation plasticity in the remaining austenite. At intermediate temperatures, the crystal continuously transforms
throughout the indentation process.