Metal Hexaborides

The goal of this collaborative project is to establish a comprehensive research and education program between University of California San Diego and the University of Nevada, Reno, exploring the physical and chemical mechanisms controlling the storage and separation of gases in hexaboride (i.e., MB 6 ) materials, with the aim of extending the basic and practical knowledge of the synthesis as well as the chemical behavior (i.e., bonding states, electronic and defect structure, phase stability, and diffusion behavior) of these types of materials.

Modeling and Characterization of Metal Hexaboride Materials

Phase Stability of Mixed-Cation Alkaline-Earth Hexaborides: Insights from X-ray Diffraction and High-resolution Transmission Electron Microscopy

Hydrogen Adsorption on Metal Hexaboride Surfaces: An Ab Initio Study

Phase Formation in Divalent Hexaborides: Prospects for Hydrogen Storage Technologies

Phase Formation in Mixed Divalent Hexaborides

Hexaboride Pair Potentials from Density Functional Theory and Molecular Dynamics

Ca, Ba, and Sr Hexaboride Pair Potentials from DFT and MD

Cation Diffusion in Metal Hexaborides and the Prospect of Solid State Hydrogen Storage

Modeling MB6 Materials using Molecular Dynamics and Ab initio Methods