Exploring Hydrogen Incorporation into the NbAlC MAX Phases: Ab Initio Calculations.

The NbAlC MAX phase can be regarded as a TMC structure with stacking faults, which has great potential as a novel solid hydrogen storage material. Herein, we used ab initio calculations for understanding the hydrogen incorporation into NbAlC MAX phases, including equilibrium structural characteristics, energy changes, electronic structures, bonding characteristics, and diffusion paths. According to the calculated results, H has thermal stability in the interstice of the Nb-Al layer, and the most probable insertion site is an octahedron (3-site) composed of three Nb atoms and three Al atoms.

High-Temperature Oxidation Behavior of AlTiNiCuCo High-Entropy Alloys.

In this study, the high-temperature oxidation behavior of a series of AlTiNiCuCo high-entropy alloys (HEAs) was explored. The AlTiNiCuCo (x = 0.5, 0.