PhD / Postdoctoral Researcher (f/m/d) – Atomistic Simulation of Material Properties
The Max Planck Institute for Sustainable Materials (MPI SusMat) in Düsseldorf, Germany, invites applications for a PhD student or Postdoctoral researcher position in the Department of Computational Materials Design.
The successful candidate will contribute to the coordinated research project “Structural and chemical atomic complexity – from defect phase diagrams to material properties”. This project provides a unique opportunity to advance cutting-edge research on defect phases and their role in mechanical behavior and failure mechanisms. In close collaboration with experimental groups, the aim is to develop new quantitative descriptors of the local structure and chemistry of defects, thereby enabling the design of engineering materials with tailored properties.
Your role
As a member of the Microstructure and Mechanics Group, your responsibilities will include:
- Developing workflows and data structures for large-scale, high-throughput atomistic simulations
- Identifying dislocation and grain boundary defect phases and assessing their thermodynamic stability
- Building descriptor-based machine learning models to predict defect phases
- Establishing correlations between defect phases and mechanical properties
- Disseminating results through peer-reviewed publications and presentations at international conferences
Your profile
We are looking for candidates with:
- A Master’s degree (PhD applicants) or PhD (Postdoc applicants) in Materials Science, Physics, Mechanical Engineering, Materials Chemistry, or a related discipline
- A strong academic track record and solid knowledge of the mechanical properties, defects, and microstructures of metals, as well as of materials thermodynamics
- Proven experience in atomistic simulations (e.g., with LAMMPS)
- Excellent written and spoken communication skills in English (the working language of the institute)
What we offer
The appointment of a PhD candidate will be for three years, while a postdoctoral position is typically for two years. The selected candidate will have the opportunity to work in a dynamic, international, highly stimulating, and collaborative research environment, with access to world-class high-performance computing facilities.
Application deadline: 31.10.2025