Computational modelling of transport in solid state electrolytes

​In this project we intend to use a combination of molecular dynamics simulation and quantum mechanical density functional theory calculations to study diffusion in sold state electrolytes.  Ab initio molecular dynamics (AIMD) methods must be applied to calculate diffusion coefficients due to the unavailability of force fields for these systems and the need to do dynamics in order to determine transport properties.  Typical calculations of diffusion coefficients use Green-Kubo techniques or the Einstein relations  however these are generally unsuccessful with solid electrolytes, due to the slow relaxation of correlation functions required for Green-Kubo calculations, and the timescales required to accurately determine the results from the Einstein relation. Therefore ab initio NEMD (AINEMD) methods need to be developed to study transport properties of solid state or dense fluids at the molecular level. In this project we will develop AINEMD simulation methods to calculate mutual diffusion coefficients and their couplings for certain superionic conductors relevant to modern battery technology, and use the results to assist in determination of design principles for solid state electrolytes.  We will use these principles to try to predict alternative materials. 

Key Publications

​Alireza Sasani, Ardeshir Baktash, Kavoos Mirabbaszadeh, Bahram Khoshnevisan” Structural and electronic properties of Mg and Mg-Nb co-doped TiO2 (101) anatase surface” Applied surface science, 384 (2016) 298–303. 

Ardeshir Baktash, Bahram Khoshnevisan, Alireza Sasani, Kavoos Mirabbaszaddeh “Effects of Carboxylic acid and Phosphonic acid anchoring groups on the Efficiency of Dye Sensitized Solar cells; A Computational Study” Organic Electronics 33 (2016) 207- 212. 

Ardeshir Baktash, Omid Amiri, Alireza Sasani “Improve efficiency of Perovskite Solar Cells by using Magnesium Doped ZnO and TiO2 Compact Layers” Superlattices and Microstructures, 93 (2016) 128–137.

Ardeshir Baktash, Alireza Sasani, Azadeh Alavigargar, Kavoos Mirabbaszadeh “First Principle Study of Nb Defects in Anatase (101) TiO2 Surface” Materials Science in Semiconductor Processing 45 (2016) 45–50.


​UQ Research Training Scholarship