AMS 12 06 Modelling thermoelectric properties

In the first part of the project two sulphur systems will be selected based on the results of a high-throughput density functional investigations. The electronic transport properties of these two systems... Continue reading "Modelling thermoelectric properties"

AMS 12 07 Modelling thermal conductivity in nanostructured materials

For a systematic improvement of thermoelectric materials it is necessary to gain a detailed atomistic understanding of thermal transport. The present project aims at development and application of methods... Continue reading "Modelling thermal conductivity in nanostructured materials"

AMS TAR 07 Coupling phenomena in energy conversion materials

For the transfer of energy between the electrons and the phonons is an essential mechanism for energy convergence materials. The present project aims at development and application of methods for the calculation... Continue reading "Coupling phenomena in energy conversion materials"

CMD 10 02 Polymer/metal interface structure and adhesion

Cohesively bonded polymer-solid interfaces are essentially required for all kinds of applications such as protective coatings and metal-polymer compound systems. A feature that characterizes these interfaces... Continue reading "Polymer/metal interface structure and adhesion"

DFG VA205/3 2 Static and dynamic critical phenomena

Although critical phenomena have widely been investigated in the literature, almost all these studies consider the case of energy conserving systems. In particular, –to the best of our knowledge- no... Continue reading "Static and dynamic critical phenomena"

EXT 04 01 Flow heterogeneity and non-linear response in amorphous solids

When imposed to an external load, crystalline materials usually yield along well defined spatial directions which are closely determined by the structure of the crystal and the relative orientation of... Continue reading "Flow heterogeneity and non-linear response in amorphous solids"

STKS 04 03 Confinement effects on phase behaviour of amorphous solids

A full understanding of the slowing down of transport upon approaching the glass transition is one of the grand challenges of condensed matter theory. A recent focus has been to introduce competing mechanisms... Continue reading "Confinement effects on phase behaviour of amorphous solids"

STKS 04 04 Interaction of Cu-nanoclusters with piezoelectric substrates

Metal/oxide systems, e.g., Cu/ZnO, are used as catalyst in heterogeneous catalysis, which is a process where the phase of the catalyst differs from that of the reactants. These kinds of processes are of... Continue reading "Interaction of Cu-nanoclusters with piezoelectric substrates"

STKS 06 01 Non-linear response and shear banding in amorphous solids

There is growing evidence that the flow of driven amorphous solids is not homogeneous, even if the macroscopic stress is constant across the system [1,2]. Recent event driven molecular dynamics simulations... Continue reading "Non-linear response and shear banding in amorphous solids"