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Department Atomistic Modelling and Simulation
Research Group

Diffusion in Metals and Minerals

The DMM goup focuses on diffusion processes in metals and minerals and deals with critical phenomena such as grain growth, pore evolution, grain boundary diffusion and recrystallization, considering various factors such as inclusions, impurities, segregation on the grain boundary and elastic stresses.


Julia KundinRUB, Marquard
Dr. habil. Julia Kundin

Research Group Leader

Room: 02-703
Tel.: +49 234 32 29376
E-Mail: julia.kundin@rub.de




Research

The DMM group mainly models complex diffusion processes in metals and minerals on micro and meso scales described by continuum methods, like diffusion equations combined with phase-field theory.

Simulated abnormal anisotropic grain growth in Nextel 610 fibers at 1400°C after 2 h: (a) grain microstructure; (b) SiO2 concentration in wt.%, (c) MgO concentration in wt.%. Plots show the total mass evolution, (d) total mass evolution of SiO2, (e) total mass evolution of MgO.
ICAMS, RUB

One of our research areas is grain growth in ceramics, which is accompanied by the pore evolution and grain boundary diffusion of dopants. Another aspect of our research concerns Kirkendall porosity occurring during interdiffusion in multi-component alloys resulting in a change of the mechanical properties. Once talking about minerals, simulation of texture evolution throughout solidification processes in the presence of the diffusion and convection effects in the liquid phase as well as nucleation events are of critical importance. All these processes in complex multi-phase systems can be modeled by combining different types of phase-field models and relevant diffusion models utilizing the modern thermodynamic and kinetic databases for the evaluation of diffusion parameters. The achieved numerical studies are supported by experimental data provided by the leading laboratories in Germany.

Competences

  • Phase-field modeling for diffusion chronometry in magmatic systems
  • Grain-boundary diffusion in polycrystalline materials
  • Automated assessments of atomic mobility parameters
  • Diffusion couple modeling
  • Phase-field modeling of Kirkendall pore growth in complex alloys
Group picture, June 2023
ICAMS, RUB
Members
Recent Publications

Research Examples

Modeling the non-equilibrium vacancy diffusion

In order to understand the influence of the vacancy fluxes on the assessment of the diffusion coefficients, we simulate the interdiffusion with vacancy flux for the CrFeNi high-entropy alloy system.

Teaser B1
Developing the automated assessment softwarefor atomic mobility parameters

We developed and improved the PyMob software, which combines CALPHAD and machine learning methods. The established database uses experimentally obtained tracer diffusion mobilities.