Dft

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.

Extraction of Pairwise Interaction Potentials from Cohesive Energy Inversions--a General Approach with DFT

Hydrogen Adsorption on Metal Hexaboride Surfaces: An Ab Initio Study

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

Modeling MB6 Materials using Molecular Dynamics and Ab initio Methods

Modeling MB6 Materials using Molecular Dynamics and Ab initio Methods