We describe a formalism to predict diffusion coefficients of substitutional alloys from first
principles. The focus is restricted to vacancy mediated diffusion in binary substitutional …

What determines the morphology of a decomposing alloy? Besides the well-established
effect of the nucleation barrier, we demonstrate that, in a concentrated multicomponent Ni …

Diffusion of elements and vacancies is embedded in the framework of continuum mechanics
and thermodynamics. The evolution equations for the site fractions of the substitutional and …

Upon non-equilibrium solidifications, dendrite growth, generally as precursor of as-solidified
structures, has severe effects on subsequent phase transformations. Considering synergy of …

A sharp interface model for rapid solidification of multi-component concentrated alloys was
developed based on the thermodynamic extremal principle and extended irreversible …

Based on previous work by the authors the diffusion equations for a multicomponent solid
are derived. Generation and annihilation of vacancies are described by an evolution law …

Based on recent progress in the thermodynamics of migrating interfaces, the contact
conditions (equilibrium concentrations and deviations thereof) at a solid/liquid interface …

We present an improvement of the self-consistent mean field (SCMF) approximation of the L
ij which extends its applications to alloys presenting high jump frequency ratios. The theory …

Monte Carlo techniques play a central role in statistical mechanics approaches for
connecting macroscopic thermodynamic and kinetic properties to the electronic structure of …

Vacancy diffusion is investigated as a mechanism for relaxation of the elastic strain energy
caused by a misfitting inclusion. The kinetics of reduction of the total eigenstrain by the …