This work investigates solute transport due to self-interstitial defects and radiation induced
segregation tendencies in dilute ferritic alloys, by computing the transport coefficients of …

Data-driven, or machine learning (ML), approaches have become viable alternatives to
semiempirical methods to construct interatomic potentials, due to their capacity to accurately …

The diffusion properties of a wide range of impurities (transition metals and Al, Si, and P) in
ferritic alloys are here investigated by means of a combined ab initio–atomic diffusion theory …

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 …

The influence of a magnetic transition on Fe and Mn diffusion in bcc Fe–Mn alloys as a
function of Mn concentration is studied combining experimental measurements and DFT …

This paper reviews recent progress in the field of ab initio based simulations of structure and
properties of Fe-based alloys. We focus on thermodynamics of these alloys, their …

Vacancy-mediated climb models cannot account for the fast, direct coalescence of
dislocation loops seen experimentally. An alternative mechanism, self climb, allows …

Lattice and magnetic degrees of freedom are strongly coupled in magnetic materials. We
propose a consistent first-principles framework to explore the joint configurational space. For …

Using density functional theory based calculations, employing the locally self-consistent
Green's function method and the projected augmented wave method, we develop a …

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 …