On the one hand, Irradiation is everywhere and irradiation effect, especially the material
irradiation damage effect under strong irradiation field, is one of the key factors for the …

We perform ab initio density-functional-theory (DFT) calculations to investigate the vacancy
formation and migration energies in HCP Al-Hf-Sc-Ti-Zr high entropy alloys (HEAs) and their …

Most of the outstanding functional and structural performance in high-entropy alloys (HEAs)
relates to their sluggish diffusion properties under the rough potential energy landscape …

We present evidence of homogenization of atomic diffusion properties caused by C and N
interstitials in an equiatomic single-phase high entropy alloy (FeMnNiCoCr). This …

Multi-principal element alloys (MPEAs) have attracted much attention as future nuclear
materials due to their extraordinary radiation resistances. In this work, we have elucidated …

Melting is a topological order-to-disorder transition where the crystal becomes disordered
and turns into a liquid. In pure systems, melting is related to positional disordering only …

Recently, ferritic/martensitic steel (F/M) has been widely used in the fields of thermal power
unit and nuclear energy. While the disadvantage of insufficient oxidation resistance at high …

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

Short-range order (SRO) is an important structural characteristic in multiprincipal element
alloys (MPEAs) that plays a crucial role in their superior mechanical and physical properties …

The formation and diffusion behaviors of self-interstitial defects in TiVTa and TiVTaNb
concentrated solid-solution alloys (CSAs) are studied systematically by first-principles …