Postdoctoral Researcher (f/m/d) – Atomistic Simulations of Defects in Metals: Microstructure–Property Relationships

The Max Planck Institute for Sustainable Materials (MPI SusMat) in Düsseldorf, Germany, invites applications from outstanding early-career researchers for a Postdoctoral position in the Department of Computational Materials Design.

The successful candidate will play a leading role in the coordinated research project "Structural and chemical atomic complexity – from defect phase diagrams to material properties". The project advances cutting-edge research on defect phases in metallic alloys and their role in deformation, strengthening, and failure mechanisms. Working closely with experimental partners, the postdoc will help develop new quantitative descriptors of the local structure and chemistry of crystal defects, enabling the microstructure-based design of engineering alloys with tailored mechanical properties. The position offers substantial scientific independence and the opportunity to shape the direction of the research.

Your role:

As a member of the Microstructure and Mechanics Group, you will:

• Lead the development of workflows and data structures for large-scale, high-throughput molecular dynamics simulations of metallic systems
• Characterize dislocation and grain boundary defect phases in metals and alloys, and assess their thermodynamic stability
• Develop descriptor-based machine learning models to predict defect phases and their impact on plasticity
• Establish quantitative correlations between defect phases and mechanical properties such as strength, ductility, and damage tolerance
• Publish in leading peer-reviewed journals and represent the project at international conferences
• Contribute to the supervision of PhD and Master's students and to collaborations within the coordinated research project

Your profile:

We are looking for candidates with:

• A PhD in Materials Science and Engineering, Metallurgy, Mechanical Engineering, Computational Physics, or a closely related discipline
• An excellent academic track record evidenced by first-author publications in well-regarded journals of the field
• In-depth knowledge of the deformation mechanisms, crystal defects (dislocations, grain boundaries, interfaces), and microstructure–property relationships of metals and alloys, together with materials thermodynamics
• Demonstrated, hands-on expertise in classical atomistic simulations (molecular dynamics/statics, Monte Carlo) of metallic systems using LAMMPS or a comparable code, including advanced post-processing with OVITO and proficient scientific programming in Python
• Experience with HPC environments and, ideally, with machine-learning interatomic potentials or data-driven approaches to defect physics
• The ability to work independently and drive a research agenda, alongside strong collaborative skills for working with experimental groups
• Excellent written and spoken communication skills in English (the working language of the institute)

What we offer:

The appointment is typically for initially two years. The selected candidate will work in a dynamic, international, and highly collaborative research environment, with access to world-class high-performance computing facilities and close ties to leading experimental groups in microstructure characterization and mechanical testing.

If you are interested in joining our team, please send your CV, motivation letter, academic transcripts, a list of publications and references through the application link.

Contact:
Erik Bitzek