COMPUTATIONAL MATERIALS MODELLING LAB
Materials Science and Engineering, Dankook University
Welcome
Welcome to Computational Materials Modelling Lab. We aim to interpret materials properties and design new materials using atomic simulations.
Layered oxide electrodes
Transition metal dioxides have been the dominant cathode in batteries for portable electronics thanks to its high energy density and rate performance. 1. Understanding the relationship between phase transition and intrinsic defect chemistry * Research topic – phase transition upon heat treatment * Keywords – transition level diagram, defect concentrations, electrical conductivity 2. Interpretation of the dopant effect on the electrochemical performances * Research topic – dopant property – performance relationship * Keywords – dopant solubility, voltage, capacity, rate performance, redox mechanism
Alloying anodes
Alloying anodes, with its high specific capacities, are promising future alternative to anodes. 1. Interpretation of diffusion behaviors occurring in anode materials of Li- and Na-ion batteries * Research topic – anisotropic swelling, diffusion rate, self-limiting diffusion * Keywords – diffusion mechanisms at the region near phase boundaries (Interface-controlled reaction, diffusion-controlled reaction) 2. Analyses on energy loss at anode materials of Li- and Na-ion batteries * Research topic – construction of theoretical polarization curves, overpotential (difference between charge and discharge potentials) * Keywords – phase transition behaviors, electric resistivity
Solid electrolytes
Solid electrolytes have emerged as high-priority materials for the safe and energy-dense storage of electrochemical energies. 1. Interpretation of the dopant effect on ionic conductivity * Research topic – ionic conductivity, effect of dopant materials * Keywords – topology of diffusion channels, effect of applied electric fields, mechanical stability