This paper reviews the recent research and development of high-entropy alloys (HEAs).
HEAs are loosely defined as solid solution alloys that contain more than five principal …

Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable or unstable, when interacting with the surroundings. In this overview …

First-principles calculations based on density functional theory have been used to calculate
the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying …

Transition metal high-entropy alloys (TM HEAs) are currently considered as promising
structural materials for high-temperature (HT) applications. However, their HT oxidation is a …

We demonstrate automated generation of diffusion databases from high-throughput density
functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems …

The interactions of solute atoms with point defects can modify the microstructure of materials
and affect microstructural evolution, ultimately leading to macroscopic changes in the …

A major challenge for future nuclear reactors is to design nuclear materials that can sustain
extremely prolonged radiation damage. Local lattice distortion, considered as a core effect of …

FeCrAl oxide dispersion strengthened (ODS) steel is regarded as one of the most promising
candidate materials for nuclear fission reactors such as supercritical pressurized water …

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 …

A combination of ab-initio calculations and statistical mechanical models has been used to
study diffusion behavior in dilute ferritic Fe–Cr and Fe–Ni alloys. A full set of Onsager matrix …