Rational design of battery cathode materials and battery cell prototyping at BEACONS

Abstract:  

Metal hexaborides (MB6) are non-oxide ceramics whose distinctive electronic, magnetic, and optical properties enable applications ranging from lightweight armor and electron emission to gas storage and n-type thermoelectrics. Their cubic structure comprises covalently bonded B6 octahedra enclosing an electropositive metal ion that donates charge to the boron framework, thereby governing conductivity and key thermophysical responses. Here we report density functional theory (DFT) and ab initio molecular dynamics (AIMD) results that elucidate mechanical behavior, electronic structure, and surface phenomena across representative MB6 systems. Motivated by extreme-environment needs, we examine concepts for radiation sensing relevant to space exploration and hydrogen management, including hydrogen-repellent surfaces to mitigate embrittlement in storage, transport, and nuclear contexts. Our recent emphasis is on surface-orientation effects in CaB6: we analyze how specific facet terminations and Li dopants modulate band structure (e.g., band-gap and electron density distribution) and thereby influence functional performance. This computational program is carried out in close collaboration with Olivia A. Graeve’s group at the University of California San Diego, which synthesizes and experimentally characterizes targeted compositions and surfaces of these materials, enabling iteration between prediction and validation.

Bio:

Professor Victor R. Vasquez has served in the Department of Chemical and Materials Engineering (CME) at the University of Nevada, Reno (UNR) since 1999, where he is currently professor and department chair. His research spans computational modeling, applied thermodynamics, process systems engineering, and the development of novel materials for chemical engineering and materials science applications. He earned a Licentiate (five-year degree) in chemical engineering from the University of Costa Rica (1990) and MS and PhD degrees in chemical engineering from the University of Nevada, Reno (1997, 1999). A dedicated educator at both the undergraduate and graduate levels, he has also provided extensive service to the chemical engineering and materials science professions. He currently serves on the Condensed Matter and Materials Research Committee (CMMRC) of the National Academies