Hydrogen embrittlement in metals is a major challenge along the chain of H production,
storage and transport. Common origin of most hydrogen embrittlement mechanisms is the
high mobility of H atoms in metallic microstructures. A major requirement for optimizing
metallic materials for H technology is hence the reliable prediction of H trapping and
distribution in the material. In this joint project, we focus on understanding the solubility of H
at grain boundaries in iron and ferritic alloys. Our objective is to relate the H distribution to
the local atomic environment in terms of local geometry, chemistry and stress/strain state.

We are looking for 2 PhD students for this joint project of PD Dr. Rebecca Janisch and PD
Dr. Thomas Hammerschmidt at ICAMS, Ruhr-Universität Bochum, Germany. The successful
candidates will perform atomistic simulations to predict H distribution and trapping at grain-
boundaries in ferritic alloys. High-throughput density-functional theory calculations will be the
basis for constructing machine-learning models for the exploration of H segregation at grain
boundaries in Fe-based alloys. The methods include machine-learning using local structural
motifs of grain-boundaries as well as machine-learning interatomic potentials in the
framework of the atomic cluster expansion.

We expect a very good MSc degree in physics, chemistry, materials science or related
disciplines with strong interest/background in programming, electronic-structure calculations,
machine-learning techniques and/or crystallography.

Applications with motivation letter, CV and contact information of two references should be
sent as one pdf file to [email protected]. The deadline for applications is
31.01.2024.

The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) focuses on the
development and application of a new generation of simulation tools for multi-scale materials
modelling with the aim of reducing development cost and time for new materials. The
different length scales from the atomic structure to macroscopic properties of materials are
bridged by an interdisciplinary team of scientists from engineering, materials science,
chemistry, physics and mathematics.

The Ruhr-Universität Bochum is one of Germany’s leading research universities, addressing
the whole range of academic disciplines. A highly dynamic setting enables researchers and
students to work across the traditional boundaries of academic subjects and faculties. To
create knowledge networks within and beyond the university is RUB’s declared aim.

The Ruhr-Universität Bochum stands for diversity and equal opportunities. For this reason,
we favor a working environment composed of heterogeneous teams, and seek to promote
the careers of individuals who are underrepresented in our respective professional areas.
The Ruhr-Universität Bochum expressly requests job applications from women. In areas in
which they are underrepresented they will be given preference in the case of equivalent
qualifications with male candidates. Applications from individuals with disabilities are most
welcome.