Scientific Events

Location: Max-Planck-Institut für Eisenforschung GmbH

Exploring Surface Interactions at the Molecular Scale in Tribological Applications

In this talk the contribution of molecular simulations and in particular non-equilibrium molecular dynamics (NEMD) modelling techniques providing unique insights into the nanoscale behaviour of lubricants is discussed. NEMD has progressed from a tool to corroborate theories of the liquid state to an instrument that can directly evaluate important fluid properties, and is now moving towards a potential design tool in tribology. The key methodological advances which have allowed this evolution will be highlighted. This will be followed by a summary of bulk and confined NEMD simulations of liquid lubricants and lubricant additives, as they have progressed from simple atomic fluids to ever more complex, realistic molecules. Confined NEMD simulations have revolutionised our fundamental understanding of the behaviour of very thin lubricant films between solid surfaces. This includes the density and viscosity inhomogeneities in confined films, as well as important tribological phenomena such as stick-slip and boundary slip. It is also being increasingly employed to study shear localisation behaviour in thicker films subjected to high pressures.The inclusion of chemical reactivity for additives and their adsorption to metal surfaces and oxides will be also discussed with examples given of how Density Functional Theory (DFT) calculations can be used to provide further insight when the focus is on the physics and chemistry that governs film formation. Coupling between molecular and continuum simulation methods for large systems will also be briefly discussed. [more]

6th International Symposium on Computational Mechanics of Polycrystals, CMCn 2018 and DAMASK User Meeting

6th International Symposium on Computational Mechanics of Polycrystals, CMCn 2018
CMCn2018 The Max-Planck-Institut für Eisenforschung in Düsseldorf is organizing the 6th International Symposium on Computational Mechanics of Polycrystals and we would like to invite you and your research colleagues to participate in this event. This symposium is part of a biannual series of symposia that originated with the establishment of the first joint research group formed between the Max Planck Society and the Fraunhofer Society and investigating Computational Mechanics of Polycrystals. This year the symposium is again combined with the DAMASK User Meeting. DAMASK is the multi-physics simulation software developed at MPIE. The symposium will take place on September 17th and 18th, 2018 in the Max-Planck-Institut für Eisenforschung at Max-Planck-Straße 1, 40237 Düsseldorf, Germany. The DAMASK User Meeting will be held on the following day, September 19th at the same location. If you and your colleagues would like to attend this event, then please register before July 15th 2018. We emphasize that registration is mandatory and that there are limited places only. Many thanks, we hope to see you in Düsseldorf! [more]

Thermoelectric energy conversion - From waste heat to sustainable energy

Thermoelectric materials can convert waste heat into electricity, which is of significant technological and environmental interest. In my talk I will give a short introduction into the field of thermoelectrics including the measurement of the thermoelectric properties of bulk materials at low and elevated temperatures. I will introduce a selection of general concepts, which allow to improve and optimize thermoelectric materials and I will briefly talk about a selection of new directions in the field, where some of them (will) heavily rely on and benefit from the fields of metallurgy and atom probe tomography (e.g. phase boundary mapping and antiphase boundaries as a new route towards low thermal conductivities). [more]
Heterogeneous deformation in metallic polycrystals arises from several factors, including anisotropy in elastic properties and plastic slip. The ability to accurately simulate heterogeneous deformation requires physically based models of slip that includes grain boundary properties, as grain boundaries are usually barriers to slip. As slip transfer across boundaries occurs in some boundaries, grain boundary properties have been installed in a dislocation density based crystal plasticity model to enable slip transfer, and used to examine idealized bicrystal tensile samples. This code will be used to simulate deformation of annealed pure aluminum foil multicrystal experiments, in order to examine thresholds for slip transfer. An analysis of slip transfer events indicates that for near-cube oriented grains, the threshold is higher than observed in hexagonal materials, and potential reasons for this will be discussed. Secondly, as computational simulations of polycrystals normally assume a zero-stress initial condition, this assumption is questionable in non-cubic metals where the coefficient of thermal expansion (CTE) is anisotropic. To assess the effect of the anisotropic CTE on initial stress states, two pure titanium samples with different textures were examined using in-situ high energy x-ray diffraction microscopy to measure the evolution of the internal stresses in each grain during heating and cooling. These data show a significant change in expansion rates in the <a> and <c> directions at about 700 C. A simulation of this experiment shows good agreement with experimentally measured data, indicating that it is possible to start a simulation with a good estimate of the internal stress state arising from the anisotropic CTE. This work was supported by grants from US DOE/BES and the Community of Madrid [more]

Iron Nitrides and Carbides: Phase Equilibria, Crystallography, and Phase Transformations

MPIE Colloquium

Heterogeneous Catalysis: Not Always Supported Metallic Nanoparticles

MPIE Colloquium

Predicting phase behavior of grain boundaries with evolutionary algorithms and machine learning

Show more
Go to Editor View