Daniel Mutter
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
The defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition-metal ions. Defect engineering has become increasingly popular as it offers the possibility to influence the…
The shape memory behavior of a NiTi nanoparticle is analyzed by molecular dynamics simulations. After a detailed description of the equilibrium structures of the used model potential, the multi variant martensitic ground state, which…
The reverse martensitic ("austenitic") transformation upon heating of equiatomic nickel-titanium nanoparticles with diameters between 4 and 17 nm is analyzed by means of molecular-dynamics simulations with a semi-empirical model potential.…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental understanding of growth mechanisms at the atomic scale, classical…
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content…
Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…