Dft

Design of high-entropy hexaborides as model systems of complex ceramics for sensor applications

Project to design and manufacture new high-entropy 10 B-enriched hexaborides for applications in radiation detection, with a special focus on the detection of thermal, epithermal and slow neutrons.

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