Integrated Computational Materials Engineering

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Standardized information exchange in Integrated Computational Materials Engineering

Materials are one of the key components of products and industrial processes to become more competitive and sustainable, or even allowing for completely new, knowledge-based materials with tailored properties, new products, and new processes. Modern materials research requires an integrated and multidisciplinary approach, involving chemistry, physics, engineering sciences, theoretical and computational modelling at different scales.

The ICME vision of standardized information exchange

A fundamental requirement to meet the ambitious objective of designing materials for specific products resp. components is an integrative and interdisciplinary computational description of the history of the component starting from the sound initial condition of a homogeneous, isotropic, and stress-free melt resp. gas phase and continuing via subsequent processing steps and eventually ending in the description of failure onset under operational load.

Integrated Computational Materials Engineering (ICME) is an approach to design products, the materials that comprise them, and their associated materials processing methods by linking materials models at multiple length scales. ICME requires the combination of a variety of models and software tools. It is thus a common objective to build up a scientific network of stakeholders concentrating on boosting ICME into industrial application by defining a common communication standard for ICME relevant tools.

Standardization of information exchange

Efforts to generate a common language by standardizing and generalizing data formats for the exchange of simulation results represent a major mandatory step towards successful future applications of ICME.

ICME module

A future, structural framework for ICME comprising a variety of academic and/or commercial simulation tools operating on different scales and being modular interconnected by a common language in form of standardized data exchange will allow integrating different disciplines along the production chain, which by now have only scarcely interacted. This will substantially improve the understanding of individual processes by integrating the component history originating from preceding steps as the initial condition for the actual process. Eventually, this will lead to optimized process and production scenarios and will allow effective tailoring of specific materials and component properties.

Standardization at the component scale

Elaboration and documentation of a standard for the virtual description of components along their manufacture. The vision is not to think in terms of data formats, but to think in terms of provided services. This naturally leads to object-oriented design and to an associated concept of abstraction, hiding details of individual modules and allowing interaction with the individual modules using the same abstract and standardized interface. Eventually, this may lead to a transition from format-driven exchange to flow-based communication.

• Comprehensive inventory of commercial and academic simulation codes being available to model the evolution of a component along a sequence of processes will be made. The identified providers will then be networked. This task will also identify models and model capabilities missing at the component scale with respect to a successful ICME and propose a roadmap for their development.
• The preparation, moderation, and documentation of sessions on “Standardization at the component scale” at selected conferences.
• Elaboration of scenario for standardized data exchange. Existing solutions a priori known to the partners or being identified during the workshops will be evaluated (e.g. available data bases, models, software packages) in order to define the scope of those features.
• Validation and possible revision of the elaborated standard, based on developed sand-box scenarios and feedback from the workshops.

Standardized microstructure descriptions

The objective is the elaboration and documentation of a standard for the virtual description of microstructures.

• Compilation of comprehensive list of available software codes – academic and commercial – operating at the scale of the microstructure and respective contact data. Respective codes and models strongly differ from those codes operating at the component scale. Besides codes in the area of microstructure evolution using different approaches like e.g. multi-phase-field or cellular automata models, also codes in experimental microstructure analytics (e.g. 3D-microstructures) and in numerical microstructure analytics will be addressed. Identification of models and model capabilities missing at the microstructure simulation scale with respect to a successful ICME and propose a roadmap for their development.
• Preparation and moderation of sessions on “Standardized description of microstructures” on selected conferences.
• Elaboration of scenario for standardized data exchange. The results of the first workshop will further serve as input for the development of a common standard for the numerical description of 2D and 3D microstructures. The elaborated scenario for standardized data exchange will address the data exchange with models at a larger scale, with microstructure models along the process chain, and with models at smaller scales.
• Validation of the data formats and standards developed on the basis of sand-box scenarios and feedback from the workshops.

• Elaboration of scenarios for synthetic microstructures. Synthetic microstructures often fill the gaps where numerical models are not available. They may be generated by simple 2D/3D painting methods or e.g. by Voronoi tessellation methods. Such synthetic microstructures allow making simplified assumptions allowing for parameter separation or to assume ideal conditions e.g. for an exact value for the primary dendrite spacing in an absolutely regular pattern and also to assume well defined deviations from ideal conditions.
• Harmonization with experimental microstructure descriptions. Experimental cross sections or experimental 3D microstructures often are used as initial condition for a microstructure simulation, when other ways of creating suitable initial conditions (e.g. by preceding simulations or by synthetic microstructures) are not possible, not adequate, or require too high efforts. To facilitate communication with real-world results, the standards being defined shall be communicated to experimentalists and equipment manufacturers with the objective of storing experimental microstructure data in the same standardized data format.
• Combinations of microstructures (e.g. for joining of dissimilar materials). Especially joining processes of dissimilar materials (e.g. laser welding of Al-alloys on steel) require the combination of different microstructures for the different components. A microstructure result file for a first material for this purpose has to be combined with a second microstructure having several implications on the final data structure. Based on the standardized microstructure descriptions, scenarios for such file merging operations will be developed.

Standardized thermodynamic nomenclature

The goal is to derive and document a standard (e.g. with respect to definition and nomenclature) for thermodynamics, phase property data, and data obtained from discrete models (electronic, atomistic, mesoscopic), which are required as input by up-stream ICME application software.

• Networking activities to identify all available providers (academic and commercial) of software for computational thermodynamics and related properties as well as providers for small discrete (electronic, atomistic, mesoscopic) codes, and to invite them all to take part in the conferences to be organized in the frame of the ICMEg project, but also collect the necessary information required for generating the “Directory of Software for ICME” to be published. Identification of models and model capabilities still missing at the thermodynamics and small scales/discrete models with respect to a successful ICME and propose a roadmap for their future development.
• Preparation and moderation of sessions on “Standardized thermodynamics and phase properties” at organized conferences.
• Elaboration of a scenario for standardized thermodynamic data. Based on outcomes from the workshop, elaboration of a scenario for standardized data exchange, addressing thermodynamic system variables and data exchange with models at a larger scale. The strategy is to begin by identifying all quantities, their definition, and common units that are of interest for integration in up-stream ICME application software. The ensuing step will be to propose a standard with respect to nomenclature and definition.
• Elaborate standards for effective properties of phases, including the grand challenge to bring the physicist, CALPHAD, and engineering communities together in order to derive a practical methodology for naming and translating phase names. The strategy here likely to be adopted will be to derive a standard for use within a certain discipline and protocols for translation when transferring the information between the disciplines present in the ICME framework.
• Elaborate standards for effective properties of interfaces, that are functions of two or more phases, e.g. interfacial energy, which is a critical property that largely influences nucleation, growth, and coarsening rates. Especially data derived from small scale models are expected to play a major role in this task.
• Elaboration of standards for inclusion of data from discrete models (electronic/atomistic/mesoscopic) or other sources. In particular, but not exclusively, i.e. integration of small scale model calculation results into a CALPHAD framework will be treated.
• Validation and possible revision of the elaborated standard on the basis of sand box scenarios and workshop results.

Standardized integration of discrete model data

• Identification of available simulation tools in the area of discrete (electronic/atomistic/mesoscopic) and assess their potential to provide data required for simulations at the continuum scale. Besides thermodynamic data for the individual phases in complex alloy systems especially data for thermal conductivities or anisotropic thermomechanical properties are of particular interest. Further results possibly to be provided by discrete models are related to process relevant data like e.g. critical nucleation undercoolings for the formation of phases. Based on the identified needs of the continuum models, missing functionalities will be identified and a roadmap for future developments in the area of small-scale models will be proposed.

Effective properties and standardized materials files

The objective here is the elaboration and documentation of a workflow for deriving effective properties from microstructure simulations and providing them by means of standardized material files.

• Start with networking activities in order to identify all available models and/or software tools for the determination of effective properties (e.g. mathematical homogenization, virtual tests, statistical methods, and others) both from virtual and real microstructures and per-phase properties. All stakeholders in this area shall be invited to take part in the conferences to be organized in the frame of the ICMEg project. This task will also identify models and model capabilities missing for effective properties determination with respect to a successful ICME and propose a roadmap for their development.
• Preparation and moderation of sessions on “Determination of effective materials properties” on workshops.
• Elaboration of scenarios to determine effective materials properties on the basis of per-phase properties and the topological arrangement of phases in the microstructure. Evaluation of workflows for the extraction of the effective, macroscopic material response on the basis of per-phase material properties as defined by thermodynamic and small scale models (electronic, atomistic, mesoscopic). Macroscopic properties furthermore depend on the underlying microstructure topology which has to be taken into account and which will be considered on the basis of the standardized microstructure descriptions being elaborated. In addition, boundary conditions for the simulations/virtual tests replacing the experimental measurements have to be defined.
• Elaborate a standard for materials properties files. The elaborated standard should be similar to per-phase properties data as defined in task dealing with Standardized thermodynamic nomenclature). The communication of these effective properties to the larger scale is elaborated in task 5.4. Depending on the level of sophistication of the material properties and the material model to be used on the macroscopic level, different values/properties and different information depth have to be taken into account. The elaboration of a standard for communicating these effective properties will have to cover a broad range of different material models.
• Identification of methods and interpolation considered to map locally determined properties to an entire component. Depending on the nature of the material model used, the overall discussion will be enhanced to the question on how to transfer the determined (local) material properties onto the component level simulation and mesh. This can either require a direct mapping of interpolated or mean material properties on the structure or a mapping of input data for a subsequent evaluation of material properties on-the-fly during the simulation run.
• Development of a database strategy for storage and retrieval of calculated effective properties. A database strategy for storage and retrieval of calculated effective properties for an increasing number of experimental and virtual microstructures will be established. Such a database will assure a smooth workflow for the communication of input data feeding the different simulation models at the component scale.

The ICMEg project and its mission

The ICMEg project aims to build up a scientific network of stakeholders concentrating on boosting ICME into industrial application by defining a common communication standard for ICME relevant tools. Eventually, this will allow stakeholders from electronic, atomistic, mesoscopic, and continuum communities to benefit from sharing knowledge and best practice and thus to promote a deeper understanding between the different communities of materials scientists, IT engineers, and industrial users.

ICMEg will create an international network of simulation providers and users and allow them to benefit from sharing knowledge in the emerging field of multiscale, integrated computational design and engineering of materials. It will promote a deeper understanding between the different communities (academia and industry) each of them by now using very different tools/methods and data formats. The harmonization and standardization of information exchange along the life-cycle of a component and across the different scales (electronic, atomistic, mesoscopic, continuum) are the key activity of ICMEg.

The mission of ICMEg is

• to establish and to maintain a network of contacts to
  • simulation software providers around the world
  • governmental and international standardization authorities
  • ICME type users of simulation software
  • different associations in the area of materials and processing
  • academic developers of simulation software
• to define and communicate an ICME language in form of an open and standardized communication protocol
• to stimulate knowledge sharing in the field of multiscale materials design
• to identify missing tools, models, and functionalities and propose a roadmap for their development
• to discuss and to decide about future amendments to the initial standard
• to establish a legal body for a sustainable further development

ICMEg consortium

ICMEg project has been founded by EU in the frame of 7th Framework Programme as Coordinating Action (grant agreement number 606711 ).

The project consortium is comprising SMEs, industry, and academia from 6 EU countries (ACCESS e.V., K&S GmbH Projektmanagement, e-Xstream engineering S.A, Fundacion IMDEA Materials, Thermo-Calc Software AB, Stichting Materials Innovation Institute, Czech Technical University, RWTH Aachen Technical University, Centre for Numerical Methods in Engineering, simufact engineering GmbH, Kungliga Tekniska Högskolan) and complemented by a number of associated partners from important non-EU institutions and standartization bodies (NIST, Bundesamt fürMaterialforschung (BAM), Tata Consultancy Services TCS, CTC Solutions, Materials Resources LLC)

The project is implemented in several workpackages:

• WP1: Management
• WP2: Standardization at the component scale
• WP3: Standardized microstructure descriptions
• WP4: Thermodynamics and phase properties, discrete models
• WP5: Effective properties and standardized materials files
• WP6: Industrial use cases and sandbox scenarios
• WP7: Numerical methods
• WP8: Dissemination/Sustainability

See also

• List of numerical analysis software

External links

• ICME section Archived 2008-07-16 at the Wayback Machine of Materials Technology @ TMS

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