Structural, electronic, and mechanical properties of hydrogen-sorbing phases of the R–Mg–Ni systems within density functional theory: a review of calculations

Keywords

density functional theory, R–Mg–Ni systems, hydrides, structural stability, mechanical properties.

Cite as

Verbovytskyy Yu. V. Structural, electronic, and mechanical properties of hydrogen-sorbing phases of the R–Mg–Ni systems within density functional theory: a review of calculations. Physicochemical Mechanics of Materials. 2026. 62(4), 90-99.

Abstract

R–Mg–Ni intermetallics and hydrides (R is a rare-earth element) attract attention as promi­sing materials for hydrogen storage. In recent years, density functional theory (DFT) calculations have become a reliable tool for predicting their properties. The first comprehensive generalization of theoretical studies on the structural stability, electronic structure, and mechanical characteristics of AB_x phases (x = 2–4) and their hydrides are proposed. The results obtained fill gaps in understanding the microstructural degradation of these systems, enabling property prediction for new alloys and the optimization of existing highcapacity hydrogen-storage materials.