Electronic structures of metal hydrides and amorphous materials

Metal hydrides and amorphous materials are not only highly important in terms of industrial applications, but are also fascinating systems from a fundamental materials theory point of view. Exploring their rich electronic structure through computational modeling can offer new atomistic insights which could lead to far-reaching developments in experimental materials physics and engineering. 

One of the metal hydrides which we investigate is vanadium hydride. The absorption of hydrogen in the vanadium host leads to intriguing geometrical distortions in the latter which in turn affect the dynamics of hydrogen diffusion. We explore this interplay through both molecular dynamics simulations and density functional theory calculations.

Regarding amorphous materials, we have been concentrating on iron zirconium for different mixing ratios of Fe and Zr. The atomistic description of amorphous materials in computational modelling represents a formidable challenge and we have tested a relatively new method which relies on stochastic quenching to reveal new insights into this class of materials. 

Metal hydrides and amorphous materials [Link to Ralph’s page]