Hydrides based on magnesium and intermetallic compounds provide a viable solution to the
challenge of energy storage from renewable sources, thanks to their ability to absorb and …

Intermetallic alloys such as FeTi have attracted ever-growing attention as a safe and efficient
hydrogen storage medium. However, the utilization of high-purity metals for the synthesis of …

Hydrides enable handling hydrogen at low pressure and near room temperature, offering
higher volumetric densities than compressed or liquid hydrogen and enhancing safety. The …

Interstitial metal hydrides (MHs) have attracted considerable attention in the field of
hydrogen technology, particularly in the context of storage and compression applications …

The influences of applied pressure on the structure, mechanics, dislocation, and electronics
properties of an FeTi hydrogen storage alloy are theoretically investigated via first-principles …

Metal hydrides are important across diverse applications such as hydrogen storage,
batteries, gas sensors, nuclear reactions and high-temperature superconductivity. Previous …

In this thesis, the development of sustainable materials for hydrogen storage is studied. Four
model types of hydrogen storage materials are included in this work, which are the complex …

We present an advanced approach for the thermodynamic modeling of metal hydrides within
the Calculation of Phase Diagrams (CALPHAD) framework. As the traditional CALPHAD …

Insights from Molecular Dynamics Computational Workflows Properties of the Bulk Phases
Mesoscale simulations Thermodynamic model Page 1 Fully understanding the properties of …