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PhD student or postdoc position in “Atomistic Computer Simulation of Grain Boundary Structure and Mechanics”

The Max-Planck-Institut für Eisenforschung (Düsseldorf, Germany) offers a position in the department Structure and Nano-/Micromechanics of Materials (Prof. G. Dehm):

PhD student or postdoc position in “Atomistic Computer Simulation of Grain Boundary Structure and Mechanics” f/m/div

Understanding how grain boundaries influence plasticity will lead to significant advances in material design. In the context of the department’s research, the overarching aim of this PhD project is to connect grain boundary structures in fcc metals to physical properties.

Your tasks

Your tasks will be to employ molecular dynamics simulations combined with Monte Carlo techniques to predict grain boundary structures at an atomic level and to model their mechanical behavior. A part of the project will be focused on investigating the influence of alloying elements in order to work towards deriving grain boundary design principles for improved materials properties.

All of the work is expected to be performed in collaboration with the experimental activities of the department. A general description of the wider project (up to now mostly experimental) and its goals can be found on the project's website.

Your profile

PhD student: You have a Masters degree with good to excellent marks in Physics, Materials Science, Mechanical Engineering, or a related field and you would like to work on challenging problems in Nano- and Micro-Mechanics and Materials Science. Through your studies, you acquired in-depth knowledge of thermodynamics, statistical mechanics, and defects in metals such as dislocations and grain boundaries at an atomistic scale. Some prior computer simulation or programming experience (especially with Python or C++) is advantageous.

Postdoc: You hold a doctoral degree with very good to excellent marks in Materials Science or a closely related field and have an excellent publication record using atomistic simulations. You understand the theory behind your methods and have a background in thermodynamics and statistical mechanics. Previous work related to metal plasticity and/or grain boundaries, as well as programming experience (especially with Python or C++) is highly advantageous.

The working language at our institute is English; sufficient proficiency in English to communicate effectively on scientific topics is required.

What we offer

We offer an exciting, collaborative, and dynamic environment in close collaboration with experimentalists in the framework of the ERC project “Correlating the State and Properties of Grain Boundaries”. The department has excellent access to experimental and intellectual resources and works closely with the Department Computational Materials Design, which will provide access to high-performance computing facilities.

PhD positions are typically limited to 3 years, with the possibility to extend if the scientific progress and funding permits.

The postdoc position is limited to at most 2 years.


The Max-Planck-Institut für Eisenforschung GmbH is committed to employing more handicapped individuals and especially encourages them to apply. The Max Planck Society strives for gender and diversity equality. We welcome applications from all backgrounds.


Please see the official posting for more information and to apply:

More information about our institute can be found at

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