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ICAMS Research Group

Scale-Bridging Simulation of Functional Composites

The group focuses on functional ferroic and polar materials.


Anna GrünebohmRUB, Marquard
Prof. Dr. Anna Grünebohm

Professor

Room: 01-113
Tel.: +49 175 4863478
E-Mail: anna.gruenebohm@rub.de





Research

Bridging the scale: Atoms, microstructures, properties.
ICAMS, RUB

Ferroelectric perovskites (ABO3, with A: alkali earth metals and B: transition metals) are widely used in applications and are promising for energy harvesting devices as well as for future efficient solid-state cooling devices based on the electrocaloric effect. All these applications share the following demands on materials design: Replace problematic elements and increase efficiency and reversibility in a broad and suitable operation range.

The goal of the group is the design of ferroic materials and composites with superior functional properties. Our approach is the scale-bridging optimization of microstructures and composite morphologies, combining the benefits of materials choice, controlled inhomogeneities, domain engineering and interface design. Our methods are scale-bridging simulations based on ab initio parametrization with high predictive power, which allow us to fundamentally understand and design the properties of materials systems

Competences

  • Molecular dynamics simulations;
  • Density functional theory;
  • Ferroic materials and composites;
  • Functional (piezoelectric, dielectric, caloric) responses

Teaching Activities

  • Complex Phase Transitions in Solids (lecture with hands-on and project; summer semesters; in collaboration with the Faculty of Physics and Astronomy, open for UNIC, master)
  • Advanced Atomistic Simulations (lecture with hands-on; winter semesters; in collaboration with M. Mrovec, open for UNIC, master)
  • Scale-bridging Simulations of Functional Composites (seminar, every semester)
  • Material- Festkörperphysik II (lecture, summer semesters, bachelor)
  • Quantum Mechanics (lecture with exercises, master)
  • Documenting and Communicating Science (lecture with hands-on, winter semester)

If you are interested in a student research project in the group Scalebridging Simulation of Functional Composites please have a look here or contact Prof. Dr. Anna Grünebohm.


SFC group photo, October 2023.
SFC group photo, October 2023.
ICAMS, RUB
Members
Recent Publications
Theses

Research Examples

Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling

Ultradense domain walls are increasingly important for many devices, but their microscopic properties are so far not fully understood. Here we use molecular dynamic simulations to study the domain wall stability in BaTiO3 combining core-shell pair potentials and a coarse-grained effective Hamiltonian.

Teaser B1
Pinning of domain walls by strontium layer in Barium Titanate perovskite: An atomic-scale study

We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO3. Based on nudged elastic band calculations we predict that the energy barrier for domain-wall movement increases in the vicinity of small planar Sr inclusions, which may act as pinning centers.