Ab initio based mesoscale simulation of hydrogen embrittlement (A09)

The goal is an in-depth and scale bridging understanding of hydrogen embrittlement, which can lead to severe material failure in particular in high strength steels. Based on mechanisms, thermodynamic and kinetic parameters on the ab initio level the influence of complex dislocation structures, hydride formation and hydrogen enrichment as well as different mechanical loading conditions on crack propagation on larger scales will be predicted, comparing different approaches to explain hydrogen embrittlement.

DFG Programme Collaborative Research Centres

Subproject of SFB 761:  Steel - Ab Initio. Quantum Mechanics Guided Design of New Fe-based Materials

Applicant Institution Rheinisch-Westfälische Technische Hochschule Aachen

Co-Applicant Institution Max-Planck-Institut für Nachhaltige Materialien GmbH (MPI SusMat)

Project Heads Professor Dr. Jörg Neugebauer, since 7/2015; Dr. Johann von Pezold, until 1/2013; Professor Dr. Robert Spatschek, from 7/2015 until 10/2015