Predicting atomic diffusion in concentrated magnetic systems is challenging due to thermal
magnetic effects and complex magnetochemical interplay. We propose an efficient approach …

Modeling and simulation of microstructures are essential to understand the complex
responses and behaviors of nuclear materials in extreme environments. The needs to …

This work systematically reports grain boundary radiation-induced segregation (RIS), and
insights into RIS mechanisms, in FeCrAl alloys. Recently, FeCrAl alloys have received …

Abstract Using exchange Monte Carlo (MC) simulations based on an ab initio-
parameterized Cluster Expansion (CE) model, we explore the phase stability of low-Cr Fe-Cr …

The interaction between solute atoms is critical to the thermodynamic behavior of Fe-Cr
alloys, but the effects of non-dilute Al and Mo on the Fe-Cr phase stability and vacancy …

The diffusion mobility of iron and chromium atoms in Fe-9% Cr and Fe-20% Cr alloys for
temperature up to 1000 K has been studied by molecular dynamics simulation. Both …

Radiation-induced segregation (RIS) of alloying elements at defect sinks critically affects
material performance. This work computes and compares RIS at grain boundaries in a Fe-Ni …

This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion
properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are …