Generic Structure Modelling
The aim of is to further develop a range of models to predict microstructural evolution with emphasis on their applicability as "Creators" in materials design.
Models for structure evolution cover a broad range of approaches of which several are already considered in Hero-m. They have all in common that that they are capable of predicting one or several aspects of structure-evolution modelling. Each model is usually applicable within a rather narrow range of space and time and is best suited to give some type of output, e.g. aver-age particle size, morphological transitions, concentration gradients etc. It is thus necessary to use a suite of different models and this idea is actually one of the cornerstones of Hero-m. The approaches are usually divided into atomistic and microscale models, for a more detailed dis-cussion the reader are referred to the recent study "Modeling Across Scales" by the Minerals, Metals & Materials Society (TMS) 2015.
Within Hero-m2i we will concentrate on the following 4 methods:
- Kinetic Monte-Carlo (KMC)
- Sharp-interface modelling (DICTRA)
- Langer-Schwartz-Kampmann-Wagner (LSKW)
- Phase field (PF)
KMC: To make input quantities compatible with Calphad thermodynamics and kinetics for real materials systems. This means that it should be possible to make simulations not only for simplified hypothetical systems but for real materials.
DICTRA: Develop further the homogenization procedure to allow more advanced models on the lower levels. Effect of stresses.
LSKW: Introduction of shape factors and stresses. Improved nucleation modelling.
PF: Calculation speed for real systems and non-linear behavior. More realistic treatment of interfaces.