Conventional computational approaches for modeling defects face difficulties when applied
to complex materials, mainly due to the vast configurational space of defects. In this …

Many physical and mechanical properties of metallic alloys are sensitive to the formation
and migration of crystal defects such as vacancies, dislocations, stacking faults, and grain …

Achieving the Sabatier optimal of a chemical reaction has been the central topic in
heterogeneous catalysis for a century. However, this ultimate goal was greatly hindered in …

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 …

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

Abstract Special Quasi-random Structures (SQSs) are often used to model disordered alloys
in small simulation cells. Yet, SQS-based sampling yields chemical potentials (and other …

Abstract Special Quasi-random Structures (SQSs) are often used to model disordered alloys
in small simulation cells. Yet, SQS-based sampling yields defect formation energies that do …

Since tungsten (W) was considered as the most promising plasma facing materials (PFMs)
in fusion reactors, there has been extensive research on the physical performance of W …

Atomistic modeling is a widely employed theoretical method of computational materials
science. It has found particular utility in the study of magnetic materials. Initially, magnetic …