Ab initio based mesoscale simulation of hydrogen embrittlement (A09)

• Subject Area: Metallurgical, Thermal and Thermomechanical Treatment of Materials
• Term: from 2011 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 29898171

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