The Working Group “Modelling and Validation” aims to identify model gaps and establish roadmaps for model development. The goal is to help cure the gaps and validate materials models as a joint activity between modellers, industrial stakeholders, translators and software owners. The interoperability of models, namely the coupling and linking of different models, is also included, and requires defining a theoretical infrastructure, across different model length-scales.
Objectives
- Definition of a roadmap that identifies existing gaps to be filled in widening models and methods, and prioritises among them. The aim is to set up a roadmap with an analysis of the materials model development requirements for specific problems relevant to industry to become reachable. The roadmap will also include novel coupling and linking (C&L) methods (multiscale modelling). Further, error estimates need to be handled (in conjunction with widening models and methods as well as with validation).
- A consistent systematic workflow for validation of materials modelling will be designed, to enable data
description, data handling, including data mining and linking data; calculation of materials properties from the raw experimental data and development of tests and new protocols adapted to the needs of validation. The goal is to strengthen the link between materials modelling and experiments by developing improved post-processing models with the necessary physics contents (coarse-graining, statistical mechanics, thermodynamics, etc.) to take into account relevant features of the experiments themselves. - Coordination with the new council on characterization on related topics
- Coordination with all materials modelling related activities in Europe addressing the above goals
Charters
Leaders
- Pietro Asinari. Politecnico di Torino, Department of Energy, Corso Duca degli Abruzzi 24, Torino, Italy
- Kersti Hermansson. Uppsala University, Chemistry Dept., The Ångström Laboratory, Uppsala, Sweden#
