Defects in crystals influence and control many relevant material properties. It is essential to
employ multiscale modeling to understand structure and evolution of crystal defects. Most …

The diffusion of C in Fesingle bond Cr solid solutions is modelled and compared to
experimental data. A set of binding energies and migration barriers for C diffusion in different …

In metallic alloys of fission or fusion reactors, microstructural evolution results from a
dynamic equilibrium between thermodynamic forces and the production of defects by …

In this work, the behavior of dilute interstitial helium in W–Mo binary alloys was explored
through the application of a first principles-informed neural network (NN) in order to study …

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 …

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 …

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

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 …

Irradiation of crystalline materials modifies their microchemistry and microstructure. This
includes solute segregation toward defect sinks such as grain boundaries (GBs), a …

This article reviews the principles and applications of the phase field technique for modeling
phase transformations and microstructural evolutions, with an emphasis on solid-solid …