"Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives"
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
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 relatedcriteria. 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.
Keywords:
Integrated computational - materials engineering (ICME) - Materials modeling - Software - Interoperability - Industrial deployment - Metal alloys - Polymers - Batteries - Fluids
Introduction:
We are witnessing the dawn of a Golden Age of integrated computational materials engineering (ICME). The confluence of five main factors is creating this unprecedented situation, namely (i) theoretical physics and chemistry have established a solid scientific foundation in the form of classical mechanics, electrodynamics, statistical thermodynamics, and quantum mechanics; (ii) computer hardware with astounding performance has become readily affordable; (iii) advanced software systems are enabling unprecedented productivity while the tools for software development are constantly improving; (iv) today’s communication technologies enable instantaneous and global collaboration as well as access to a daunting wealth of data; and, last but not the least, (v) the potential economic impact of this technology has aroused the interest of industry around the globe, thus driving the accelerated transition from academic research to practical applications...