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Integrating Materials and Manufacturing Innovation
Erschienen in: Integrating Materials and Manufacturing Innovation 1/2017

13.03.2017 | Thematic Section: 2nd International Workshop on Software Solutions for ICME

Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives

verfasst von: Mikael Christensen, Volker Eyert, Arthur France-Lanord, Clive Freeman, Benoît Leblanc, Alexander Mavromaras, Stephen J Mumby, David Reith, David Rigby, Xavier Rozanska, Hannes Schweiger, Tzu-Ray Shan, Philippe Ungerer, René Windiks, Walter Wolf, Marianna Yiannourakou, Erich Wimmer

Erschienen in: Integrating Materials and Manufacturing Innovation | Ausgabe 1/2017

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Abstract

Predicting engineering properties of materials prior to their synthesis enables the integration of their design into the overall engineering process. In this context, the present article discusses the foundation and requirements of software platforms for predicting materials properties through modeling and simulation at the electronic, atomistic, and mesoscopic levels, addressing functionality, verification, validation, robustness, ease of use, interoperability, support, and related criteria. Based on these requirements, an assessment is made of the current state revealing two critical points in the large-scale industrial deployment of atomistic modeling, namely (i) the ability to describe multicomponent systems and to compute their structural and functional properties with sufficient accuracy and (ii) the expertise needed for translating complex engineering problems into viable modeling strategies and deriving results of direct value for the engineering process. Progress with these challenges is undeniable, as illustrated here by examples from structural and functional materials including metal alloys, polymers, battery materials, and fluids. Perspectives on the evolution of modeling software platforms show the need for fundamental research to improve the predictive power of models as well as coordination and support actions to accelerate industrial deployment.
Vorheriger Artikel A Flexible and Efficient Output File Format for Grain-Scale Multiphysics Simulations
Nächster Artikel Microstructure-Informed Cloud Computing for Interoperability of Materials Databases and Computational Models: Microtextured Regions in Ti Alloys

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Metadaten
Titel
Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives
verfasst von
Mikael Christensen
Volker Eyert
Arthur France-Lanord
Clive Freeman
Benoît Leblanc
Alexander Mavromaras
Stephen J Mumby
David Reith
David Rigby
Xavier Rozanska
Hannes Schweiger
Tzu-Ray Shan
Philippe Ungerer
René Windiks
Walter Wolf
Marianna Yiannourakou
Erich Wimmer
Publikationsdatum
13.03.2017
Verlag
Springer International Publishing
Erschienen in
Integrating Materials and Manufacturing Innovation / Ausgabe 1/2017
Print ISSN: 2193-9764
Elektronische ISSN: 2193-9772
DOI
https://doi.org/10.1007/s40192-017-0087-2

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