Computational study of the Convex Hull energies of new solid state superionic materials and Bond Valence Mismatch of screened structures

Lead Research Organisation: University of Liverpool
Department Name: Chemistry

Abstract

Superionic Conductors are currently a large area of focus for research across the world. With the requirement for transition from using traditional methods of energy production to cleaner methods, there is a large requirement for storing the energy produced by less consistent greener methods i.e. wind power, solar power and hydro power. The requirement for better storage systems for energy has directed the focus onto improving battery and fuel cell technology. In order to meet the demands for energy storage, an improvement of battery and fuel cell technology must occur. Developing a new solid superionic conductor would lead to a much-improved battery technology. The aim of the research project being undertaken is to employ computational methods such as convex hull energy studies and bond valence sum mismatch high throughput analysis, to identify new potential material candidates as solid state superionic conductors. Collaboration with experimental solid state chemists is also integral to the project in further developing materials and identifying new potential candidates.

Publications

10 25 50

Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/N509693/1 30/09/2016 29/09/2021
1938165 Studentship EP/N509693/1 10/09/2017 09/06/2021 Rhun Morris
 
Description Multiple phase fields have been studied with the stability of potential candidates as solid state superionic conductors being identified using primarily convex hull energy calculations. For candidates that were found to be metastable further calculations were carried out which include magnetic ordering determination, phonon calculations, bandgap, bandstructure and density of states calculations. The additional calculations provided further information to determine the viability of candidates as synthesisable solid state superionic conductors.

Further development of the bond valence sum mapping high throughput method has been carried out. The development included benchmarking of various analytical methods from the data produced by the high throughput bond valence sum mapping to identify which methods proved data correlation with the conductivity displayed by known conductors. A screening method has been developed to identify potential solid state superionic conductor candidates from known crystal structure databases.
Exploitation Route Outcomes of this funding can be taken forward by experts within the field of solid state superionic materials to identify which materials are viable options to pursue and further develop as solid state superionic conductors.
Sectors Electronics

Energy