International Workshop on Ab initio Description of Iron and Steel: Mechanical Properties (ADIS2016)

The series of ADIS workshops is inspired by the impressive variety of competing mechanisms on the microscopic/atomic scale, which determine the performance of engineering materials such as steels. Accordingly, the main scope of the workshops is a thorough and detailed discussion of this behavior, in order to understand the underlying physics and to contribute to a further systematic improvement of the materials. We are convinced that a truly predictive approach to materials modeling needs to be based on a fundamental ab initio level, rooted in the laws of nature rather than empiricism. This is also the driving force for the collaborative research centre SFB761 Steel ab initio, which is devoted to a quantum-mechanically guided design in high- and medium-Mn steels and funding this workshop. We are grateful that the importance of this development is further recognized by the Psi-k Charity, which is financially supporting ADIS2016.

Recent years have seen dramatic progress in ab initio based methods, which now makes the exploration of chemical trends, the determination of parameters for phenomenological models and the
identi cation of new routes for the optimization of steel properties feasible. Having used the previous workshops to get an overview of these methods (ADIS2006) with a focus on thermodynamics and
kinetics (ADIS2012), on approaches to magnetic phenomena (ADIS2008 and ADIS2014), we shall use the present workshop (like ADIS2010) to discuss recent progress in the simulation of mechanical properties.

The spectrum of materials properties and microstructure features on its mechanical behaviour is manifold. We want to focus the discussions on those aspects that are also relevant for steel design, while examples are from a wide range of materials including high-entropy alloys. In particular we will have contributions about

  • Plasticity. Multiscale approaches from atomistics to the macroscopic response for questions like thermally activated slip and crack-microstructure interaction are discussed.
  • Dislocations. The spectrum of considered aspects ranges from the description of their (core) structure, via the interaction with solutes up to understanding the mechanisms of hardening.
     Planar defects. The structure, chemical composition, strain state and mobility of grain boundaries is addressed, since they are important for the strength of materials. Further, the energy
    of stacking faults is decisive for deformation and twinning mechanisms.
  • Precipitates. This includes questions like nucleation, thermodynamics stability, the partitioning of elements and elastic properties of these phases.

The workshop will be dominated by ab initio and atomistic simulations. Nevertheless, alternative theoretical methods and experimental techniques will also be addressed. The workshop is intended to provide a platform to discussion and exchange recent results / scienti c developments and therewith initiate future collaborations. As in previous years, a key characteristic of the workshop will be the tutorial-like one hour invited talks. However, the workshop critically depends on all contributions, talks and posters, but most importantly on stimulating discussions of the presented material. Hence, there will be ample time for discussion after each talk, in the poster session, in various breaks, during the excursion or with a glass of wine in the witches room to discuss methods, their physical interpretation and results. You are encouraged to contribute to the exchange of ideas, making the meeting exciting and fruitful for all of us.

The organizers: Tilmann Hickel, Ralf Drautz, Jorg Neugebauer

Read the full workshop report here.

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