Modeling radiation induced segregation in iron–chromium alloys
Radiation induced segregation in ferritic Fe–Cr alloys is studied by Atomistic Kinetic Monte
Carlo simulations that include diffusion of chemical species by vacancy and interstitial …
Carlo simulations that include diffusion of chemical species by vacancy and interstitial …
Interaction between vacancies and interstitial solutes (C, N, and O) in : From electronic structure to thermodynamics
The interplay between vacancies (V) and interstitial solutes X (X= C, N, and O) and its impact
on thermodynamic properties of α-Fe solid solutions are studied, starting from first principles …
on thermodynamic properties of α-Fe solid solutions are studied, starting from first principles …
Study of the interaction of solutes with Σ5 (013) tilt grain boundaries in iron using density-functional theory
H **, I Elfimov, M Militzer - Journal of Applied Physics, 2014 - pubs.aip.org
Substitutional alloying elements significantly affect the recrystallization and austenite-ferrite
phase transformation rates in steels. The atomistic mechanisms of their interaction with the …
phase transformation rates in steels. The atomistic mechanisms of their interaction with the …
[HTML][HTML] Revised thermodynamic description of the Fe-Cr system based on an improved sublattice model of the σ phase
Abstract The Fe-Cr system is re-assessed, focusing on an improved modeling of σ phase.
The three sublattice model (Cr, Fe) 10 (Cr, Fe) 4 (Cr, Fe) 16 is parameterized to model the σ …
The three sublattice model (Cr, Fe) 10 (Cr, Fe) 4 (Cr, Fe) 16 is parameterized to model the σ …
Magnetochemical effects on phase stability and vacancy formation in fcc fe-ni alloys
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad
composition-temperature range, via a density functional theory parametrized effective …
composition-temperature range, via a density functional theory parametrized effective …
Decomposition kinetics of Fe-Cr solid solutions during thermal aging
The decomposition of Fe-Cr solid solutions during thermal aging is modeled by atomistic
kinetic Monte Carlo simulations, using a rigid lattice approximation with pair interactions that …
kinetic Monte Carlo simulations, using a rigid lattice approximation with pair interactions that …
From high entropy alloys to diluted multi-component alloys: Range of existence of a solid-solution
In order to systematically compare high entropy alloys (HEA) and conventional diluted multi-
component alloys and to observe the transition between both, 13 Cr x Mn x Fe x Co x Ni …
component alloys and to observe the transition between both, 13 Cr x Mn x Fe x Co x Ni …
Atomic Diffusion in -iron across the Curie Point: An Efficient and Transferable Ab Initio–Based Modeling Approach
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal
magnetic excitations and magnetic transitions. We propose an efficient approach to address …
magnetic excitations and magnetic transitions. We propose an efficient approach to address …
Mixing enthalpy near grain boundaries in Fe-Cr alloy: The results of atomistic simulation
MY Tikhonchev, RM Meftakhutdinov… - Journal of Nuclear …, 2023 - Elsevier
Energy characteristics of symmetric tilt (twin) grain boundaries (GBs) Σ5 (210) and Σ5 (310)
with the tilt axis [001] and boundaries Σ3 (111) and Σ3 (112) with the tilt axis [1 1¯ 0] in a bcc …
with the tilt axis [001] and boundaries Σ3 (111) and Σ3 (112) with the tilt axis [1 1¯ 0] in a bcc …
Radiation induced segregation near dislocations and symmetric tilt grain boundaries in Fe-Cr alloys: A phase-field study
A phase-field model dedicated to dislocation climb under irradiation has been coupled to
point defects and chemical species transport equations. It allows to predict radiation induced …
point defects and chemical species transport equations. It allows to predict radiation induced …