Handbook of Software Solutions for ICME

Book Preface

The present Handbook on Software Solutions for Integrated ComputationalMaterials Engineering is probably best introduced by giving a look back onto the roots and by providing an outlook into the future. Based on the editor’s own professional experience, we have a quick look at the situations ±30 years from now.

1986: The Historical Ground

Materials were often characterized by optical microscopy and respective microstructures were recorded on black and white glossy prints. These were collected in microstructure catalogs. First personal computers with 80 286 processors and a Windows 3.1 operating system entered into the research practice of noncomputer experts. Floppy disks had a storage capability of a few hundred kilobytes, and a 10MB hard disk was already considered as advanced equipment. The Internet was in the early nascent state. Digitizing the glossy prints at that time was the first step to automatic image processing and to subsequent statistical evaluation of microstructures. Finite element method (FEM) modeling of entire components on large computers filling a whole room entered into applications. The foundations for computational thermodynamics were already laid. Materials processing, however, could still be considered rather as a skill or as an art than as a science at that time.

2016: The Present Status

The evolution of computational capabilities during the last decades has triggered a tremendous progress. The development of simulation models proceeded on all time and length scales, and a huge variety of simulation tools being nowadays available has been compiled in this book. Even complex simulations may sometimes be developed and be run on a standard multicore laptop computer. Data storage in the terabyte region is usual even in private use. Microstructure features increasingly are digitally recorded in 3D and sometimes even in 4D. FEM modeling has replaced experimental efforts to a large extent and often only final validation proceeds “physically,” for example, in crash tests. Computational thermodynamics have further matured into a spatially resolved description of phase transformations based on the phase-field concept, which nowadays allows the simulation of microstructure evolution even in complex technical alloy systems. Materials engineering thus has transformed from being skill-based toward being a science. The complex interplay of atomistic processes, thermodynamics, processing conditions, microstructure evolution, materials and component properties, component functionality, and component performance has been identified to be only accessible via a combination of different simulation tools in an ICME-type, holistic approach.The current major challenge seems to facilitate communication between the different model worlds and communities.

2046: The Future Vision

All software tools and experimental devices in the area of ICME have a common communication standard similar to jpeg formats for pictures in 2016. 3D and 4D simulation data with highest spatial resolution can easily be exchanged. Metadata will collect all information about origin, precision, validation, and many other aspects of the data. Data will be stored in the cloud or on powerful exabyte local devices. Simulations running for weeks in 2016 will run in hours.Well-calibrated surrogate models with a lower precision will run within seconds and provide assistance in business decisions. Models will be available to simultaneously describe all known phenomena affecting the properties of any material. Individual results can easily be integrated into suitable common data structures and can easily be retrieved. A new community of holistically educated “ICME engineers” has entered their professional life and takes responsibility in leading positions.

The design of new materials and components will essentially be based on simulations. It will be optimized with respect to a desired functionality and performance obeying constraints given, for example, by their manufacturing processes, ecological footprint, and economic impact. The prediction of materials and component properties will be possible along their entire production and service life cycle. Simulations will bridge interfaces between inorganic, organic, and biological materials and even encompass human tissue.The morphogenesis in complex biological systems can be tackled by simulations.

The editors are eager to contribute to further shaping the necessary developments, and they are also curious to see whether their vision might really come true by 2046.

Editing this book has been performed within the ICMEg project and has received  funding from the European Union Seventh Framework Programme (FP7/2007-2011) under grant agreement n∘ 6067114 (ICMEg) and from the Cluster of Excellence “Integrative Production Technologies for High-Wage Countries” being funded by the Deutsche Forschungsgemeinschaft (DFG). Chapter 8 was compiled with help of the EuropeanMultiscale Modelling Cluster, which received funding from the European Union Seventh Framework Programme (FP7/2007- 2011) under grant agreements n∘ 604005 (SimPhoNy) and n∘ 604279 (MMP). Thanks are due to the Commission’s project officers, to the coordinators and coworkers of the cluster projects, and to the members of the European Materials Modelling Council for numerous stimulating discussions.

Our thanks also go to 93 authors from 15 countries, who volunteered and contributed their expertise and took quite an effort to make this book real. We do hope that it will become a valuable documentation for anybody – whether “process engineer” or “simulation guy” – seeking a holistic view on things.

Aachen, Georg J. Schmitz and Ulrich Prahl
January 2016