AMS 01 05 Development and application of tight binding methods for magnetism and light elements in steel

For a systematic design of steels with specific properties a detailed atomistic understanding of the bonding mechanisms and energetics is necessary. The basis of this understanding is the tight binding... Continue reading "Development and application of tight binding methods for magnetism and light elements in steel"

AMS 12 03 Application of tight-binding and bond-order potentials to interfaces and complex phases

Bond-order potentials (BOPs), which are based on the tight-binding approximation for determining the energy of a system of many interacting atoms, allow for solving this problem in the real space. While... Continue reading "Application of tight-binding and bond-order potentials to interfaces and complex phases"

AMS 12 05 The influence of light elements on precipitates of complex phases in steel

Refractory elements are necessary additions in powder metallurgy steels because they contribute to the enhancement of their creep and wear resistance at elevated temperatures. These elements exist either... Continue reading "The influence of light elements on precipitates of complex phases in steel"

DEM A1 01 Atomistic modelling of the interaction of dislocations with point defects in iron and steel

Extended defects in iron and the influence of carbon on them on an atomistic scale are of special interest for the understanding of plasticity in steel. Despite their accuracy, due to efficiency reasons... Continue reading "Atomistic modelling of the interaction of dislocations with point defects in iron and steel"

DEM A2 01 Trends in grain-boundary segregation

The project aims at building simplified models of the bonding which governs the segregation of light elements at and cohesion of grain boundaries in steel. The project is divided into three major parts.... Continue reading "Trends in grain-boundary segregation"

DFG SFB/TR103 C2 Influence of central d-band elements: mobility, segregation, and interaction with defects in Ni-base superalloys

Our project focuses on improving the understanding of the role of refractory elements in the context of Ni-based superalloys. The beneficial effect of these alloying additives on the high-temperature alloy... Continue reading "Influence of central d-band elements: mobility, segregation, and interaction with defects in Ni-base superalloys"

HPC 01 01 Investigation of the influence of carbon on the dislocation mobility in iron

In this project, the influence of soluted carbon in ferrite on the mechanisms of plastic deformation are to be studied using atomistic simulations. For this case, a coupling mechanisms between classical... Continue reading "Investigation of the influence of carbon on the dislocation mobility in iron"

HPC 19 01 Data distributed parallelization of bond-order potential code BOPfox

The use of bond-order potentials (BOPs) represents a powerful method for extracting information about the micro-mechanical properties and transformations of materials, but also providing efficient large-scale... Continue reading "Data distributed parallelization of bond-order potential code BOPfox"

MMM 01 01 Coupled atomistic-FEM analysis of light elements at dislocation cores

The influence of light elements on the mobility of dislocations and thus on the deformation behaviour of a material strongly depends on the details of the interatomic interactions, which makes an atomistic... Continue reading "Coupled atomistic-FEM analysis of light elements at dislocation cores"

MMM 02 01 Multiscale modelling of fracture at grain boundaries

Fracture is a multi-scale phenomenon in which the process starts at atomistic level by breaking of bonds in front of the crack tip. Subsequently this damage progression leads to macroscopic failure modes... Continue reading "Multiscale modelling of fracture at grain boundaries"

MMM 02 06 Crack propagation along interfaces in multiphase TiAl lamellar alloys

There are several potential applications that have been identified for TiAl-based alloys in the aerospace, automotive and turbine power generation markets. TiAl-based alloys with two-phase structures consisting... Continue reading "Crack propagation along interfaces in multiphase TiAl lamellar alloys"

MMM 09 01 Interaction of C and Si at interfaces in bainitic steels

In this project we are investigating on the one hand the role of Si in the solubility and diffusion properties of C in different phases and at different phase and grain boundaries as they occur in nanobainitic... Continue reading "Interaction of C and Si at interfaces in bainitic steels"