Research outline

The research of the MM division focuses on atomistic computer simulations and modelling of structure formation processes, materials modification and materials properties.

Depending on the relevant time and length scales, we use density functional theory calculations (e.g. for static materials properties), molecular dynamics based on analytical potentials (e.g. for simulating processes on short time scales) and Monte Carlo simulation techniques (e.g. for growth simulations on macroscopic time scales).

In addition to applying existing methods to various systems, we also work on improving these. A particular focus is on developing analytical potentials for accurate molecular dynamics simulations.

Current projects

LOEWE-Zentrum AdRIA Adaptronik – Research, Innovation, Application

Interface phenomena in Li-ion batteries

Phenomenological modelling of injection, transport and recombination in organic semiconducting devices as well as in inorganic ferroelectric materials (DFG-SFB 595-TP C5)

Modelling the electrocaloric effect in lead free Relaxor Ferroelectrics (DFG Priority Programme 1599 (SPP))

Mechnical properties of metallic glasses with nanoscale secondary phases (DFG Al-578/13-1)

Polymeric Nitrogen (DFG)

Metallic Nanoglasses (DFG Al-578-6))

Quantum mechanical computer simulations of electron and defect structure in oxide materials ((DFG-SFB 595-TP C1)

Functional materials with new design for enhanced Lithium-ion batteries (DFG-SPP 1473)

Atomistic computer simulations of electron transport in metal oxide / organic interfaces (DFG-SFB 595-TP C2)

Completed projects

Atomic scale modelling of metallic nanoparticles embedded in nanoscale carbon structures

Molecular Dynamics Simulations of Plastic Deformation of Nanocrystalline Metals and Alloys (DFG-FOR 714)

DAAD exchange project PPP-Finnland (2007-2009)

Atomistic computer simulations of Abgleitens of grain boundaries (DFG)

DAAD exchange program PPP-Finnland (2002-2006)