Modelling and Simulation

Modeling and simulation methods play an increasingly important role in academic research as well as in industrial applications. This topic provides a platform for presenting and discussing the current developments in linking processing and microstructure evolution with thermodynamic, kinetic, functional, and mechanical properties of materials. Various methods for material modeling will be covered, with a special emphasis on scalebridging materials modeling. With metals, ceramics, semiconductors, glasses, polymers and composites, all classes of materials in both solid and liquid state will be covered, with a wide spectrum of applications as functional, lightweight and high-strength materials.

Topic Coordinators

Alexander Hartmaier
Ruhr-Universität Bochum, Germany

Jörg Neugebauer
Max-Planck-Institut für Eisenforschung, Germany

Britta Nestler
Karlsruhe Institute of Technology, Germany


Symposia

This symposium focuses on fundamental aspects of the thermodynamics of materials and the kinetics of microstructure evolution associated with non-equilibrium states, phase transformations and defects. Experimental and computational approaches comprise, but are not limited to: CALPHAD-type modeling, First-principle and Monte-Carlo methods, Phase Field approaches, experimental phase diagram investigations (materials constitution), experimental thermodynamics and kinetics. Materials of interest are metals and ceramics, respectively. However, applications referring to composites, soft matter and biological materials are welcome to explore synergetic approaches. Also theory and applications of thermodynamics and kinetics for “materials behavior in engineering systems”, e.g. for energy storage and conversion, are welcome.

Symposium Organizers

Hans Jürgen Seifert - Karlsruhe Institute of Technology, Applied Materials Physics, Germany
Damian Cupid - Karlsruhe Institute of Technology, Applied Materials Physics, Germany
Torsten Markus - HS Mannheim, Faculty of Mechanical Engineering, Germany
Yong Du - Central South University, State Key Laboratory of Powder Metallurgy, China
Rainer Schmid-Fetzer - TU Clausthal, Institute of Metallurgy, Germany

Atomistic simulations have become widely used to predict the properties of materials, to understand their behaviour with respect to environment, and to guide in the design of the materials. In recent years these simulations have also been used in conjunction with specially designed methodologies that aim to discover new materials. These methodologies are based on global optimization of structures, such as minima hopping, random, genetic and evolutionary algorithms, and particle swarm optimization.
These computational techniques provide new perspectives for investigating both energy harvesting and storage materials. 
This symposium will cover all atomistic simulations-based activities (methodological developments and applications) which contribute to the understanding, the improving and the discovery of new materials for energy such as batteries, fuel cells, photovoltaic, thermoelectric, piezoelectric materials etc. Current progresses in this rapidly moving area will be discussed. 

Symposium Organizers

Pascal Boulet - Aix-Marseille University, CNRS, France
Marie-Christine Record - Aix-Marseille University, France
Sybille Gemming - TU Dresden, Department of Chemistry and food Chemistry, Germany

Modern industrial societies rely on a wide range of materials. Regarding efficiency in the consumption of resources and energy, enormous efforts have to be undertaken in the future to guarantee sustainable growth. This symposium will focus its attention to the modeling of materials at the microstructure and grain structure levels. The goal will be to present the latest developments in all types of modelling techniques that address the levels of microstructure and grain structure evolution during processing and during service. Special emphasis shall be given to the prediction of properties based on microstructural criteria. Different approaches as mean-field, phase field, level set, front tracking, cellular automaton, Monte Carlo, finite element, discrete element, mesh-free methods are welcomed. We invite contributions concerned (but not limited to) with microstructural-driven phenomena such as 

  • Diffusion controlled phase transitions
  • Mixed mode and massive transformations
  • Ideal grain growth, drag effect and abnormal grain growth
  • Texture evolution during large deformation with plastic activity
  • Effect of chemo-mechanical coupling on microstructure evolution
  • Microstructure evolution in plasma-facing materials
  • Recrystallization and recovery
  • Damage and fracture related to microstructures

Symposium Organizers

Ingo Steinbach - Ruhr Universität Bochum, Interdisciplinary Centre for Advanced Materials Simulation, Germany
Marc G.D. Geers - Eindhoven University of Technology, Department of Mechanical Engineering, The Netherlands

The presence of grain and interphase boundaries exerts significant influence on mechanical properties of polycrystalline materials and their performance. Joint applications of atomistic methods such as first-principles calculations, classical Molecular Dynamics and Monte Carlo simulations as well as analytical models are often applied to explain the experimentally observed phenomena.
The focus of this symposium will be to explore and discuss new developments in modelling and simulations of interfaces. Multi-scale and gap bridging theoretical approaches that seek to bring together theoretical and experimental results are of particular importance. We invite contributions on the structure, thermodynamics and kinetics of homo- and hetero-phase interfaces in metals, ceramics, alloys and composite materials.

Symposium Organizers

Marcela E. Trybula - KTH Royal Institute of Technology, Department of Materials Science and Engineering, Sweden & 
                                   Polish Academy of Science, Institute of Metallurgy and Materials Science PAS, Poland
Sherri Hadian - Max-Planck-Institut für Eisenforschung, Department Computational Materials Design, Germany
Pavel A. Korzhavyi - KTH Royal Institute of Technology, Materials Technology, Sweden
Yuri N. Gornostyrev - Ural Federal University, Institute of Quantum Materials Science, Russia
Mikhail I. Katsnelson - Radboud University of Nijmegen, Institute for Molecules and Materials, The Netherlands

Bulk mechanical behavior of metals is a result of the motion of dislocations. Small scale methods like molecular dynamics for example allow to study the core structure and mobility of dislocations. Albeit very precise, they are limited in time and size necessitating mesoscale approaches like discrete dislocation dynamics or dislocation density based continuum theories describing the flow of dislocations through transport equations. However, additional input from discrete models is required to develop concise models for the prediction of dislocation behavior. Appropriate small or mesoscale experiments can be used to validate those models and the employed simulation method can simultaneously help to understand the experimental observations. The focus of this symposium is on coarsening techniques of relevant dislocation behavior from modeling or experiments including for example core effects, junction formation, hardening and dislocation-precipitate interaction to understand bulk scale behavior.

Symposium Organizers

Nina Gunkelmann - TU Clausthal, Institute of Applied Mechanics, Germany
Benoît Appolaire - Université de Lorraine, Institut Jean Lamour, France
Yann Le Bouar - Laboratoire d’Etude des Microstructures, CNRS, France
Daniel Schneider - Karlsruhe Institute of Technology, IAM - Computational Materials Science, Germany
Markus A. Stricker - Karlsruhe Institute of Technology, IAM - Computational Materials Science, Germany

Porous materials with cellular or granular based microstructures are widely spread in both, real nature as well as technical applications. Examples of cellular media are metallic or polymeric foams, membranes or tissue engineering, while granular structures are seen in sintering, grains of sand or in nano-particle systems. Common for both types of porous media is the need to quantitatively characterize the 3D microstructure exhibiting a wide variety of pore shapes, sizes and spatial distributions. Based on the characterization, correlations between the porosity and properties such as permeability, fluid propagation or response on mechanical loads can be examined by simulations and experiments. The symposium addresses novel data sciences approaches to analyze microstructure quantities  and comprises methods to explore the pore-space dependent properties. Based on these correlations, the aim is to computationally design tailored porosities for particular challenges of the application.   

Symposium Organizers

Britta Nestler - Karlsruhe Institute of Technology, IAM - Computational Materials Science, Germany
Anastasia August - Karlsruhe Institute of Technology, IAM - Computational Materials Science, Germany
Christoph Hilgers - Karlsruhe Institute of Technology, Institute of Applied Geosciences, Germany
Norbert Jost - HS Pforzheim, Material Development and Testing, Germany
Yuksel C. Yabansu - Georgia Institut of Technology, MINED Group, USA

Fiber reinforced polymers, e.g. continuous-discontinous long fiber reinforced polymers, with their promising properties have become attractive due to many applications, mainly in automotive and transportation industry in the framework of light-weight  construction and manufacturing. Especially in the field of three-dimensional load bearing structures, these materials and their process chains need to be much better and more quantitatively understood. This symposium focuses on different aspects of modeling and simulation  of fiber-reinforced polymers and of their complete process chain: scale-bridging and homogenization methods for the multi-scale simulations of the anisotropic and non-linear material behavior, appropriate interfaces for coupling fluid-type and structural simulations in order to simultaneously simulate several manufacturing steps, models for describing the fracture behavior of these materials, all of them strongly depending on reliable experimental data for validation. 

Symposium Organizers

Luise Kärger - Karlsruhe Institute of Technology, Institute of Automotive Engineering, Germany
Andy Hrymak - University of Western Ontario, Chemical & Biochemical Engineering, Canada
Thomas Böhlke - Karlsruhe Institute of Technology, Institute of Engineering Mechanics, Germany

lntegrated Computational Materials Engineering - ICME - is an emerging field in materials science and engineering. The main objectives of ICME are materials description and production process elaboration towards engineering components and their application in order to shorten product and process development time, while lowering cost and improving product quality. The scope of this Symposium is to discuss numerical models that describe the influence of processing conditions on resulting material microstructures and properties. The aim is to better understand microstructure-based materials processing models, evolution of microstructures and defect formation in casting, powder processing, semi-solid and solid state processing. A further focus lies on the stability of process or simulation chains or the influence of error propagation along the chain. Developments in theoretical, experimentally driven, and computational approaches to material characterization, property prediction, structure evolution and linking process-structure and property will also be discussed in the symposium.

Symposium Organizers

Ulrich Prahl - TU Bergakademie Freiberg, Institute of Metal Forming, Germany
Alexander Hartmaier - Ruhr-Universität Bochum, Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Germany
Sybrand van der Zwaag - TU Delft, Faculty of Aerospace Engineering, The Netherlands
Ernst Kozeschnik - TU Wien, Institute of Materials Science and Technology, Austria
Grigorios Chaidemenopoulos - Khalifa University of Science and Technology, Department of Mechanical Engineering, United Arab Emirates