Alexandros Vasileiadis
Author's posts
Jan 25
Thermodynamics and Kinetics of Na-ion Insertion into Ti oxide Structres
First principle DFT calculations are used to study the thermodynamic and kinetic properties of Na-ion insertion in TiO2 hollandite, a potential anode for Na-ion batteries. The experimentally observed phase transformation from tetragonal TiO2 (I4/m) to monoclinic Na0.25TiO2 (I2/m) is confirmed. At high Na-ion concentrations the calculated formation energies predict a first order phase transition towards …
Jan 25
The fine line between a two-phase and solid-solution phase transformation and highly mobile phase interfaces in spinel Li4+xTi5O12
In our recent paper we computationally explored the atomic scale mechanism that governs the (dis)charging (lithiation and delithiation) of the defective spinel Li4+xTi5O12 structure, a state of the art anode material for Li-ion batteries. Although well studied and widely used commercially, the nature of the phase transition of Li4+xTi5O12 and the role of interfaces raises …