Topic

M: 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 Organizer

Prof. Dr. Britta Nestler
Karlsruhe University of Applied Sciences
Prof. Dr. Jörg Neugebauer
Max-Planck-Institut für Eisenforschung GmbH
Prof. Dr. Stefan Sandfeld
TU Bergakademie Freiberg


Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Data-efficient, simulation-based sample generation for the modelling of process-structure-property relations using machine learning

Lukas Morand Johannes Dornheim Tarek Iraki Prof. Dr. Norbert Link Dr. Dirk Helm

Lecture M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
WEB A multiscale atomistic QM/MM approach for the investigation of phase boundaries in metallic alloys

Dipl.-Ing. Dominik Gehringer Dr. Liam Huber Prof. Dr. Jörg Neugebauer Dr. David Holec

Highlight Lecture M01: Atomistic simulations of materials for energy
WEB Ab initio based optimization of functional ferroelectrics

Prof. Dr. Anna Grünebohm Aris Dimou

Highlight Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Active learning of surrogate interatomic potentials from large-scale simulations with application to dislocation motion in tungsten

Dr. Max Hodapp Prof. Alexander Shapeev

Keynote Lecture M13: Interface and grain boundary phenomena in energy materials
WEB Changes at the Li Ion Battery‘s Solid Electrolyte Interphase: from Cradle to Grave

Prof. Dr. Ulrike Krewer Dr. Fridolin Röder Florian Baakes Marco Heinrich

Highlight Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB Computational Design of Novel Organic Semiconductors

Prof. Wolfgang Wenzel Prof. Pascal Friederich Dr. Franz Symalla Dr. Artem Fediai Dr. Velimir Meded Dr. Alexander Colsmann Prof. Dr. Mario Ruben

Keynote Lecture M09: Materials Genome Engineering
WEB Data: Linkage of the world of Materials Science

Prof. Haiqing Yin Dr. Xue JIANG Prof. Ruijie Zhang Dr. Cong Zhang Dr. Zhenghua Deng Prof. Xuanhui Qu

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB European Materials & Modelling Ontology: a digital framework for materials sciences

Dr. Gerhard Goldbeck Prof. Emanuele Ghedini Dr. Adham Hashibon Dr. Georg J. Schmitz Dr. Jesper Friis

Highlight Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Frictionless motion of diffuse interfaces by sharp phase-field modeling

Dr. Michael Fleck Felix Schleifer Markus Holzinger Prof. Dr. Uwe Glatzel

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Precipitation under Strong Chemo-mechanical Coupling Effects

Dr. Reza Darvishi Kamachali Dr. Christian Schwarze Dr. Ines Häusler Muhammed Umer Bilal Alaukik Saxena Dr. Na Ta Dr. Christian Rockenhäuser Dr. Jiwon Park Dr. Chang-Seok Oh Prof. Dr. Ingo Steinbach Prof. Dr. Birgit Skrotzki

Lecture M07: Integrated Computational Materials Engineering (ICME)
WEB Prediction of process induced microstructure evolution, transformation plasticity and residual stresses in steel reinforcing bars

Christoph Wölfle Dr. Christian Krempaszky Prof. Dr. Ewald Werner

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Thermodynamic database for the Ni-Al-Cr-Mo-O system

Prof. Dr. Hans Jürgen Seifert Golnar Geramifard Dr. Peter Franke

Keynote Lecture M11: Microstructural changes in materials – experiments and modeling
WEB Thermodynamical model for strain-induced crystallization in polymers

Prof. Dr.-Ing. Sandra Klinge Serhat Aygün

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Towards component series production in laser powder bed fusion by melt pool control

Alexander Großmann Holger Merschroth Julian Felger Guillaume Meyer Prof. Dr. Matthias Weigold Prof. Dr. Peter Pelz Prof. Dr. Christian Mittelstedt

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB A neural network potential for Magnesium and application to fracture

Dr.-Ing. Markus Stricker Eleanor Mak Dr. Binglun Yin Prof. Dr. W.A. Curtin

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB Ab-initio multiscale simulation of ionization and charge transport in doped organic semiconductors

Dr. Artem Fediai Dr. Franz Symalla Dr. Tobias Neumann Jonas Armleder Anne Emering Dr. Timo Strunk Prof. Dr. Wolfgang Wenzel

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB An Essay towards an EMMO compliant Ontology for Processes

Dr. Georg J. Schmitz Lukas Koschmieder Youness Bami

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Chemo-mechanical multiphase-field modeling: studies on formation of Widmanstätten ferrite and pearlite

Daniel Schneider Ephraim Schoof Dr. Prince Gideon Kubendran Amos Andreas Reiter Tobias Mittnacht Prof. Dr. Britta Nestler

Lecture M07: Integrated Computational Materials Engineering (ICME)
WEB Effect of Si doping on microstructure and oxidation resistance of CVD TiN, TiCN and TiAlN hard-coatings

Prof. Dr. Yong Du Dr. Lianchang Qiu Dr. Liying Wu

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Electro-chemo-mechanical Modelling of Corrosion induced Material Damage

Dr. Daniel Höche Mohammad Reza Shariati Dr. Natalia Konchakova Zahid Mir Prof. Dr. Mikhail Zheludkevich Dr. Carsten Blawert Prof. Dr. Wolfgang Weber

Lecture M01: Atomistic simulations of materials for energy
WEB Electronic Structures of Oxide Perovskite

Dr. Yohanes Pramudya Prof. Dr. Wolfgang Wenzel

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Experimental investigation of the microstructure design in laser powder bed fusion using In625

Holger Merschroth Marius Hoffmann Prof. Dr. Matthias Weigold Johannes Geis Prof. Dr. Eckhard Kirchner

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Inversion of the Structure-Property Mapping using Machine Learning

Tarek Iraki Johannes Dornheim Prof. Norbert Link Lukas Morand Dr. Dirk Helm

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Machine learning phase data for exploratory Calphad Assessments

Dr. Moritz to Baben Florian Tang Caglayan Aras

Lecture M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
WEB Vacancy Segregation to Twist Grain Boundaries in Diamond-cubic Covalent Crystals

Dr.-Ing. Carolina Baruffi Dr. Christian Brandl

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB A new Landau phenomenological model of antiferroelectrics and phase field simulation

Dr. Zhen Liu

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Adaptive microstructure-processing-path optimization by reinforcement learning

Johannes Dornheim Tarek Iraki Prof. Norbert Link Lukas Morand Dr. Dirk Helm

Lecture M13: Interface and grain boundary phenomena in energy materials
WEB Atomistic simulations of pore formation & evolution at Li metal | solid electrolyte interfaces

Lisette Haarmann Dr. Jochen Rohrer Prof. Dr. Karsten Albe

Highlight Lecture M01: Atomistic simulations of materials for energy
WEB Conductivity and Thermodiffusion in doped ceria from molecular dynamics

Dr. Steffen Neitzel-Grieshammer

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB Design and optimization of CuSb1-xBixS2 alloy as a promising photovoltaic material: theoretical and experimental study

Dr. Minyeong Je Dr. Bo-In Park Prof. Jihun Oh Dr. Heechae Choi Dr. Seung Young Lee

Highlight Lecture M09: Materials Genome Engineering
WEB Exploring ultrahigh lattice thermal conductivity crystals via feature-based transfer learning

Prof. Shenghong Ju Prof. Dr. Ryo Yoshida Dr. Chang Liu Prof. Dr. Kenta Hongo Prof. Dr. Terumasa Tadano Prof. Dr. Junichiro Shiomi

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Influence of the miniaturization effect on lattice structures by means of PBF with AlSi10Mg

Dipl.-Ing. Guillaume Meyer Dr. Enrico Bruder Prof. Dr. Karsten Durst Prof. Dr. Christian Mittelstedt

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Investigation of a correlated nucleation and polarization kinetics in BaTiO3 by means ab initio based molecular dynamics simulations

Dr. Ruben Khachaturyan Theophilus Wallis Prof. Dr. Anna Grünebohm

Lecture M07: Integrated Computational Materials Engineering (ICME)
WEB Micromechanics of large deformation

Dr.-Ing. Napat Vajragupta Abhishek Biswas Mahesh Prasad Dr. Mahdieh Shahmardani Prof. Dr. Alexander Hartmaier

Highlight Lecture M11: Microstructural changes in materials – experiments and modeling
WEB On the formation of modified intermetallics at an Al/Fe interface via segregated Si

Dr. Thaneshan Sapanathan Dr. Lipeng Ding Dr. Alvise Miotti Bettanini Dr. Ilchat Sabirov Peikang Xia Dr. Miguel A Monclús Dr. Jon M Molina-Aldareguía Dr. Hosni Idrissi Dr. Pascal J Jacques Dr. Aude Simar

Highlight Lecture M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
WEB Segregation of alloying elements and grain boundary reconstruction. Atomistic modelling

Prof. Yuri Gornostyrev L.E. Karkina I.N. Karkin A.R. Kuznetsov

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Stable and metastable structures of atomic defects in transition metal carbides

Dr. Pavel Korzhavyi

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Towards an Ontology for Microstructures

Dr. Georg J. Schmitz Youness Bami Dr. Jesper Friis

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
Influence of simple metals on the stability of <a> basal screw dislocations in hexagonal titanium alloys

Ph.D. Piotr Kwasniak Dr. Emmanuel Clouet

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB A phase-field model for autogenous self-healing of cracks in concrete

Sha Yang Yangyiwei Yang Dr. Neven Ukrainczyk Dr. Antonio Caggiano Prof. Dr. Eddie A.B. Koenders

Lecture M07: Integrated Computational Materials Engineering (ICME)
WEB AI-Based Hybrid Framework for Material Processes - Casting Process

Prof. Amir Horr

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Computer aided detection of sensitive parameters in additive manufacturing

Sören Wenzel Dr. Elena Slomski-Vetter Prof. Dr. Tobias Melz

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB Crystal engineering of metal-organic framework films for tailoring optical and semiconducting properties

Dr. Mariana Kozlowska Dr. Ritesh Haldar Shahriar Heidrich Dr. Yohanes Pramudya Dr. Lars Heinke Prof. Dr. Christof Wöll Prof. Dr. Wolfgang Wenzel

Highlight Lecture M11: Microstructural changes in materials – experiments and modeling
WEB Evolution of a generic two-dimensional grain structure as a model for grain growth in microalloyed steels

Prof. Ernst Gamsjäger Dr. Jiri Svoboda

Lecture M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
WEB Impact of Grain Boundary Complexion on structure-properties relationship in binary Al-Mg alloy

Dr. Marcela Trybula Arkadiusz Żydek

Lecture M13: Interface and grain boundary phenomena in energy materials
WEB Interface Modeling of All-Solid-State Lithium- ion Thin film Batteries

Yao Liu

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Investigation of operational vibrations on the structural dynamics of glass fiber reinforced thermoplastic components

Alexander Kriwet Prof. Dr. Markus Stommel

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Ontological representation of materials quantities and units

Dr. Jesper Friis Dr. Georg J. Schmitz Prof. Emanuele Ghedini

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Prediction of mechanical performances in Solid-State Joining Processes via Machine Learning

Prof. Dr. Benjamin Klusemann Frederic E. Bock Dr. Uceu F.H. Suhuddin Dr. Lucian A. Blaga

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Pressure-induced phase transformations in iron carbon under hydrostatic compression

Hoang-Thien Luu Prof. Dr. Nina Gunkelmann

Lecture M01: Atomistic simulations of materials for energy
WEB Tailored machine learning potentials for the in silico design of zeolites

Dr. Andreas Erlebach Dr. Christopher J. Heard Prof. Dr. Petr Nachtigall Dr. Lukáš Grajciar

Highlight Lecture M09: Materials Genome Engineering
WEB Thermodynamic Genome for Materials Informatics

Dr. Moritz to Baben Florian Tang Caglayan Aras Klaus Hack

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Thermodynamic assessment of the Al2O3-MnO system

Dipl.-Ing. Mariia Ilatovskaia Dr. Olga Fabrichnaya

Highlight Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Advances in dislocation microstructure prediction: a FFT-based Dislocation Dynamics approach

Ph.D. Riccardo Gatti Dr. Francesca Boioli Dr. Benoit Devincre Dr. Lionel Gélébart Dr. Laurent Dupuy

Keynote Lecture M09: Materials Genome Engineering
WEB Advances on high-throughput superconductivity research

Prof. Dr. Kui Jin Prof. Dr. Jie Yuan Prof. Dr. Qihong Chen Prof. Dr. Ichiro Takeuchi

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB An Ontology-Based Dataspace Management System for Materials Engineering Applications

Yoav Nahshon Matthias Urban Aaron Bahde Pablo de Andres Dr. Adham Hashibon

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Data-driven modelling workflows for crack growth under complex loading scenarios

Dr.-Ing. Michael Krämer Dr. Christian Kontermann Prof. Dr. Matthias Oechsner

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Data-driven prediction of structure-property relationships using bonded-particle model and artificial neural networks

Prof. Maksym Dosta Vasyl Skorych Tsz Tung Chan

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Modeling bainitic transformations during press hardening - Press Bain

Carina Zimmermann Dr. Martin Hunkel Prof. Dr. Robert Spatschek Prof. Dr. Ulrich Prahl Mingxuan Lin

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Phase diagrams and materials design of physical vapor deposited coatings

Prof. Dr. Keke Chang

Highlight Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Phase-field modeling of grain growth in presence of segregations on grain boundaries in ceramic matrix microcomposites

Dr. Julia Kundin Kamatchi Priya Ganesan Dr. Renato S. M. Almeida Hedieh Farhandi Dr. Kamen Tushtev Prof. Dr. Kurosch Rezwan

Keynote Lecture M13: Interface and grain boundary phenomena in energy materials
WEB Phase-field modeling on sodium ion batteries particles of NaxFePO4

Dr. Tao Zhang Prof. Dr. Marc Kamlah

Lecture M07: Integrated Computational Materials Engineering (ICME)
WEB Predicting damage in dual phase steels by means of simulation and machine learning

Dr.-Ing. Martin Diehl Navyanth Kusampudi Dr. Franz Roters Prof. Dr. Dierk Raabe

Lecture M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
WEB Structure and chemical atom ordering of nanodroplet wetted to graphene-coated Cu substrate

Dipl.-Ing. Aleksandra Drewienkiewicz Arkadiusz Żydek Marcela Trybuła Janusz Pstruś

Highlight Lecture M11: Microstructural changes in materials – experiments and modeling
WEB The Nucleation and Intrinsic Microstructure Evolution of Martensite from {332} ⟨113⟩_β Twin Boundary in β Titanium: First-Principles Calculations

Dr. Shangyi Ma Qiu-Jie Chen Prof. Dr. Shao-Qing Wang

Highlight Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB Ultrasonic-plasma engineering of single-atom doped carbon as bi-functional oxygen electrocatalysts: From experimental to theoretical theory

Prof. Dr. Oi Lun Helena Li Dr. Heechae Choi

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB A benchmark for precipitation in microalloyed steel

Dr.-Ing. Martin Diehl Lukas Kertsch Dr. Dirk Helm Prof. Dr. Dierk Raabe

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Enabling intelligent Mg-sheet processing utilizing efficient ML-algorithm

Mohamadreza Shariati Dr. Daniel Höche Dr. Jan Bohlen Dr. Gerrit Kurz Dr. Dietmar Letzig Prof. Dr. Wolfgang Weber

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Fully automated finite element simulation and evaluation thereof as white-box elements in grey-box models

Max Benedikt Geilen Dr. Marcus klein Prof. Dr. Matthias Oechsner

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB MPDD: Material-Properties-Descriptors Database

Adam Krajewski Prof. Shun-Li Shang Prof. Yi Wang Prof. Zi-Kui Liu

Highlight Lecture M11: Microstructural changes in materials – experiments and modeling
WEB Mechanical Degradation of Ni-rich Cathodes for High-Energy-Density Lithium-Ion Batteries: Experimental and Modeling Approach

Daniel Goldbach

Highlight Lecture M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
WEB Modeling of interfaces in graphene

Prof. Dr. Aleksei Romanov Prof. Dr. Anna Kolesnikova Dr. Mikhail Rozhkov

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Multi-physical modeling of the propagation of a short crack in a ductile material subjected to cyclic loading

Ph.D. Luis Eon Dr. Riccardo Gatti Prof. Dr. Benoit Devincre Prof. Dr. Benoît Appolaire Prof. Dr. Alphonse Finel

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Phase-field modeling of solid state phase transformation process with influence of external magnetic field

Yinping Zeng Tobias Mittnacht Walter Werner Dr. Daniel Schneider Prof. Dr. Britta Nestler Prof. Dr. Yong Du

Lecture M07: Integrated Computational Materials Engineering (ICME)
WEB The OpenPhase framework simulating microstructure evolution during materials processing and service

Prof. Dr. Ingo Steinbach Dr. Johannes Goerler Dr. Oleg Shchyglo

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB The design of high-performance Mg alloys based on the information of thermodynamics and kinetics

Prof. Yuan Yuan Jun Wang Prof. Dr. Fusheng Pan

Highlight Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB crystalline–amorphous phase boundary for hydrogen production via water oxidation

Dr. Sungwook Mhin

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB A Digitalized Machine Learning-Assisted Workflow to Study Microstructural Fatigue Damage Evolution and Crack Initiation

Ali Riza Durmaz Dr. Thomas Straub Prof. Dr. Chris Eberl

Highlight Lecture M13: Interface and grain boundary phenomena in energy materials
WEB Ab initio analysis of hydrogen solution, segregation and embrittlement at cleavage plains and at a grain boundary in ferritic steel

Dr. Rebecca Janisch Abril Azócar Guzmán Jeongwook Jeon Prof. Alexander Hartmaier

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Determination of driving forces for nucleation at a plane Ni/NiAl interface with jumps in the chemical potential

Dr. Martin Seyring Dr. Stephanie Lippmann Prof. Dr. Markus Rettenmayr

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Growth and ripening kinetics of γ'' precipitates in Nb containing nickel-base superalloys: Experimental investigation

Yueh-Yu Lin Felix Schleifer Dr. Michael Fleck Prof. Dr. Uwe Glatzel

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Parameter optimization for a physics-based model of material plastic behavior using machine learning

Dr. Evgeniya Kabliman Dr. Johannes Kronsteiner Dr. Michael Kommenda Prof. Dr. Gabriel Kronberger

Lecture M07: Integrated Computational Materials Engineering (ICME)
WEB Phase-field simulations of niobium-silicide-based eutectic microstructures

Dipl.-Ing. Michael Kellner Prof. Dr. Britta Nestler

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Plastic yielding and plastic deformation avalanches in the presence of disorder from coherent precipitates

Prof. Mikko Alava

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Process-Microstructure Relation during Metallic Powder Bed Fusion Studied by Multiphysics and Multiscale Phase-field Modeling

Yangyiwei Yang Prof. Dr. Bai-Xiang Xu

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB The growth of Li2O2 crystal in electrolyte solution of Li-Air batteries by ab initio simulations

Dr. Hongjiao Li Prof. Dr. Wolfgang Wenzel

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB The modeling of specialty glass: atomistic simulations and material informatics

Dr. Benedikt Ziebarth Dr. Wolfgang Mannstadt

Lecture M11: Microstructural changes in materials – experiments and modeling
3D finite element modeling of thermal behavior of HDPE under High Pressure Torsion (HPT) process.

Dr. Ahmed Drai Prof. Benaoumeur AOUR

Highlight Lecture M09: Materials Genome Engineering
Rapid construction of phase diagram by combinatorial materials chip with a continuous composition spread

Prof. Dr. Lanting Zhang Prof. Dr. Xiaodong Xiang Prof. Dr. Hong Wang

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Analysis of stress-enhanced diffusion in the vicinity of dislocations

Christoph Reimuth Dr. Peter Stein Prof. Dr. Bai-Xiang Xu

Lecture M13: Interface and grain boundary phenomena in energy materials
WEB Chemo-mechanical grain boundary damage model: Application to Li-ion battery materials

Yang Bai

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Dislocation-solute interaction in alloys: phase-field and atomistic modeling compared with experiments

Dr. Jaber Rezaei Mianroodi Dr. Pratheek Shanthraj Dr. Xuyang Zhou Prof. Gregory B. Thompson Prof. Bob Svendsen

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Efficient data structures for model-free data-driven computing

Robert Eggersmann Prof. Dr. Laurent Stainier Prof. Dr. Michael Ortiz Prof. Dr. Stefanie Reese

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Interoperable solutions for the simulation of phase change memories

Dr. Arrigo Calzolari

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Modeling orowan strengthening in Al-Mg-Si Alloys

Yi Hu Prof. Dr. W.A. Curtin

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Phase-field modeling of complex solid-state dewetting scenarios

Ph.D. Marco Salvalaglio

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Closing the gap between atomic-scale lattice deformations and continuum elasticity within the phase-field crystal framework

Ph.D. Marco Salvalaglio

Highlight Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Crystal plasticity phase-field simulation of deformation twinning in single and polycrystalline pure titanium

Hesham Salama Dr. Oleg Shchyglo Prof. Dr. Ingo Steinbach Dr. Joo-Hee Kang Dr. Chang-Seok Oh

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Data driven nonlinear modeling of residual stress states in hard turning

Dipl.-Ing. Christopher Schott Prof. Dr.-Ing. Thomas Niendorf Andreas Kroll Felix Wittich

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB Demonstration and optimization of Energy Harvesting with piezoelectrets in Aircraft-Structures subject to bending host structures

Hendrik Holzmann Maximilian Weber Heiko Atzrodt Dr. Athanasios Dafnis

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB EMMO-based Mechanical Testing domain ontology and example application

Joana Francisco Morgado Prof. Dr. Emanuele Ghedini Dr. Gerhard Goldbeck Dr. Adham Hashibon Dr. Georg J. Schmitz Dr. Jesper Friis Dr. Anne F. de Baas

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Importance of performance assessment for machine learning models of entropy of all solid substances

Dr. Florian Tang Dr. Moritz to Baben

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Modeling of strongly coupled magneto-mechanical behavior in magneto-sensitive elastomers

Prof. Dr. Markus Kästner Dr. Marina Grenzer Dr. Dirk Romeis Dipl.-Ing. Philipp Metsch

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Pressure effects on Alloy Phase Diagrams

Prof. Guy Makov Prof. Joonho Lee Shir Ben Shalom Dr. Moran Emuna Han Gyeol Kim Dr. Yaron Greenberg Dr. Eyal Yahel

Lecture M03: Computer Aided Reliability in Mechanical Engineering
WEB Data-driven surrogate models for the acceleration of two-scale problems in mechanical engineering

Dr.-Ing. Mauricio Fernández Prof. Dr. Oliver Weeger Prof. Dr. Felix Fritzen Shahed Rezaei Dr. Jaber Rezaei Mianroodi Prof. Dr. Stefanie Reese

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Measurement and Prediction of the Transformation Strain in High Strength Steels

Dr. Francesco Maresca Dr. Efthymios Polatidis Dr. Miroslav Smid Prof. Dr. Helena Van Swygenhoven Prof. Dr. William Curtin

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Numerical analysis of a fibre reinforced concrete mixture

Henrik Funke Dr. Lars Ulke-Winter Prof. Dr. Sandra Gelbrich Prof. Dr. Lothar Kroll

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Phase field modeling of TWIP beta-metastable titanium alloys

Prof. Benoit Appolaire Juba Hamma Prof. Yann Le Bouar Prof. Alphonse Finel

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB Theoretical model for optimizing doping concentrations for solar energy conversion efficiency

Ph.D. Heechae Choi

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Thermodynamic calculations explaining the stability of high-pressure ω phase in the Ti-rich part of the binary Ti–Fe system

Dr.-Ing. Mario J. Kriegel Dr. Askar R. Kilmametov Dr. Olga Fabrichnaya Prof. Dr. Boris B. Straumal Dr. Julia Ivanisenko Prof. Dr. David Rafaja

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Towards an EMMO compliant domain ontology for production processes

Youness Bami Dr. Georg J. Schmitz Lukas Koschmieder

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Unified Modelling of Thermo-Chemo-Mechanical Coupling Phenomena during Thermomechanical Processing of Metallic Materials

Lukas Kertsch Dirk Helm Martin Diehl Dierk Raabe

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB A localized slip model for the simulation of microcrystals

Job Wijnen Dr. Ron Peerlings Dr. Johan Hoefnagels Prof. Dr. Marc Geers

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB An ontology-enabled approach for modelling carbon black formation process.

Dr. Amit Bhave Dr. Daniel Nurkowski Dr. Adham Hashibon Dr. Joana Francisco Morgado Prof. Dr. Emanuele Ghedini Dr. Jethro Akroyd

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Growth and ripening kinetics of γ′′ precipitates in Nb containing nickel-base superalloys: Phase-field modelling and simulation

Dr. Michael Fleck Felix Schleifer Markus Holzinger Yueh-Yu Lin Prof. Dr. Uwe Glatzel

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Numerical Analysis of Porcelain Tiles Manufacturing by Integrated Process Simulation

Carine Lourenco Alves Dr. Rolf Janssen Prof. Dr. Dachamir Hotza Prof. Dr. Agenor De Noni Jr. Prof. Dr. João Batista Rodrigues Neto Prof. Dr. Sérgio Yesid Gómez González Prof. Dr. Maksym Dosta

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Rafting in nickel base superalloys: a phase field study

Dr.-Ing. Yann Le Bouar Dr. Maeva Cottura Prof. Dr. Benoît Appolaire Dr. Alphonse Finel

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
WEB Screening of suitable hole transport materials with porphyrin-based organic small molecules for perovskite solar cell application

Eunhwan Jung Feray Uenlue Dr. Alexander Moellmann Dr. Heechae Choi Prof. Dr. Sanjay Mathur

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Simulation of the pyrometallurgical recovery of technology elements in the TSL (top submerged lance) smelting of lead

Dr.-Ing. Joao Luiz Rezende Rudolph Francois van Schalkwyk Dr. Moritz to Baben Prof. Dr. Markus Reuter

Highlight Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Data-Oriented Constitutive Modeling for Plasticity in Metals

Prof. Dr. Alexander Hartmaier Abhishek Biswas Mahesh R.G. Prasad Prof. Dr. Surya Kalidindi Dr. Napat Vajragupta

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Interoperability as a basis for Business Decision Support Systems: The FORCE Workflow Manager

Ph.D. Frank Longford Dr. Petr Kungurtsev Dr. Sean Parsons

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Modelling ceramic microstructure during fast firing by DEM

Prof. Dr. Dachamir Hotza Mirele Horsth de Paiva Teixeira Dr. Camilla Daniela Moura Nickel Prof. Dr. Sergio Yesid Gomez Gonzalez Prof. Dr. Agenor De Noni Jr Prof. Dr. João Batista Rodrigues Neto Dr. Daniel Enrique Garcia Dr. Rolf Janssen Prof. Dr. Maksym Dosta

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Numerical investigation of intermetallic compounds’ evolution during solid-state joining of dissimilar materials via two multiphase-field approaches

Syed Hasan Raza Tobias Mittnacht Ephraim Schoof Dr. Daniel Schneider Prof. Dr. Britta Nestler Prof. Dr. Benjamin Klusemann

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
WEB Phase transformations of structural related phases in the Nb–Cu–Sn system and insights in the corresponding phase diagram

Dipl.-Ing. Jonas Lachmann Prof. Dr. Andreas Leineweber Nicolas Huber

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Thermodynamics and kinetics of core-shell Al3(Sc,Zr) precipitate formation in Al-based alloys

Dr. Tilmann Hickel Dr. Ankit Gupta Dr. Yulia Buranova Vladislav Kulitckii Dr. Biswanath Dutta Prof. Jörg Neugebauer Prof. Gerhard Wilde Dr. Sergiy Diviniski

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB 3D-anisotropic visco-elastic damage model for modeling alkali silica reaction damage at microscale

Ali Falsafi Dr. Till Junge

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB SimPhoNy OSP-CORE: An Integrated Open Simulation Platform Based on Ontology

Dr. Adham Hashibon Matthias Urban Pablo de Andres

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Stress and strain partioning in martensite: A systematic crystal plasticity study

Dr.-Ing. Martin Diehl Francisco José Gallardo Basile Yannick Naunheim Dr. Franz Roters

Highlight Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
Chemo-mechanical phase-field simulations of eutectoid transformation

Tobias Mittnacht Dr. Prince Gideon Kubendran Amos Andreas Reiter Dr. Daniel Schneider Prof. Dr. Britta Nestler

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB A microstructural insight into the inconsistent behavior of dual-phase steels observed under different formability tests.

Ph.D. Vahid Rezazadeh Prof. Ron .H.J. Peerlings Prof. Johan P.M. Hoefnagels Prof. Marc G.D Geers

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Phase-field modeling of microstructural development during bearing steels processing

Ph.D. Farnaz Aghebati Jithin Abraham Mathews Dr. Maria Giuseppina Mecozzi Prof. Dr. Roumen Petrov Prof. Dr. Jilt Sietsma

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
WEB Study of crack propagation in polycrystaline solids: atomistically motivated anisotropic phase-field model and cohesive zone technique

Dr. Shahed Rezaei Dr. Jaber Rezaei Mianroodi

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Transforming complex simulation protocols into reusable workflows for rapid prototyping with SimStack

Dr. Jörg Schaarschmidt Dr. Jie Yuan Dr. Celso Ricardo Caldeira Rego Dr. Heike Fliegl Dr. Timo Strunk Dr. Tobias Neumann Prof. Dr. Wolfgang Wenzel

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Crystal plasticity modelling of the martensite/ferrite interface damage initiation in dual-phase steels

Lei Liu Dr. Francesco Maresca Dr. Johan Hoefnagels Prof. Dr. Marc Geers Dr. Varvara Kouznetsova

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Ontology-based pragmatic interoperability between open platforms in materials modelling

Dr.-Ing. Martin Thomas Horsch Dr. Silvia Chiacchiera Dr. Michael A. Seaton Prof. Dr. Ilian T. Todorov

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Phase-field simulation of the effects of system and process parameters on rotational solidification in the ternary eutectic Bi-In-Sn system

Kaveh Dargahi Noubary Michael Kellner Dr. Johannes Hötzer Prof. Dr. Britta Nestler

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB A multiphase-field study of the interplay of elastic and chemical factors in the autocatalytic nucleation of bainitic subunits

Prince Gideon Kubendran Amos Dr. Prince Gideon Kubendran Amos Dr. Daniel Schneider Prof. Dr. Britta Nestler Ephraim Schoof

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Anisotropic plasticity behavior and microstructure evolution under monotonic and non-monotonic loading

Prof. Dr. Junhe Lian Xabier Gastañares Wenqi Liu Joseba Mendiguren

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Towards Interoperability of Simulation Platforms

Lukas Koschmieder Dr. Georg J. Schmitz

Poster M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Strength of graphene-coated polycrystalline Ni: a molecular dynamics nanoindentation study

Vardan Vardanyan Prof. Dr. Herbert Urbassek

Poster M09: Materials Genome Engineering
WEB Application of machine learning in the study of high entropy alloy

Ph.D. Yan Zhang Dr. Cheng Wen Prof. Yanjing Su

Poster M03: Computer Aided Reliability in Mechanical Engineering
WEB Computer Aided Reliability by additive manufacturing of components with locally varied properties

Dr. Iliya Radulov Dr. Stefan Riegg Dr. Konstantin Skokov Lukas Schäfer Tobias Braun Prof. Dr. Oliver Gutfleisch

Poster M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Correlating Raman Spectra of Ibuprofen, Nicotinamide and Their Dimers

Milad Asgarpour Khansary Prof. Gavin Walker Dr. Saeed` Shirazian

Poster M02: Computational and experimental thermodynamics and kinetics of materials
WEB DFT modeling of Raman spectra for binder components

Jakob Kraus Sebastian Schwalbe Simon Brehm Dr. Cameliu Himcinschi Prof. Dr. Jens Kortus

Poster M02: Computational and experimental thermodynamics and kinetics of materials
WEB Development of Multicomponent Thermodynamic Database for Exploration of High Entropy Alloys

Marlena Ostrowska Prof. Gabriele Cacciamani

Poster M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Effective mobility of BCC dislocations in two-dimensional discrete dislocation plasticity

Tarun Katiyar Prof. Dr. Erik van der Giessen

Poster M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB Evaluation of Automatic Ontology Matching for Materials Sciences and Engineering

Martin Huschka Engy Nasr Dr. Michael Dlugosch

Poster M02: Computational and experimental thermodynamics and kinetics of materials
WEB Free energies of segregation: thermodynamic integration at grain boundaries using pyiron

Dr. Liam Huber Raynol Dsouza Dominik Gehringer Jan Janssen Prof. Dr. Joerg Neugebauer

Poster M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
WEB HMC hub matter for as a resource for materials research in the German research landscape

Dr. Oonagh Mannix Heike Görzig Rolf Krahl

Poster M01: Atomistic simulations of materials for energy
WEB Investigation of hexagonal beryllium grain boundaries under irradiation with atomistic modelling and simulation

Dipl.-Ing. Thomas Le Crane

Poster M01: Atomistic simulations of materials for energy
WEB Machine learning of intermolecular force fields with partitioned interaction components

Manuel Konrad Prof. Dr. Wolfgang Wenzel

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Molecular dynamics study of shock waves in iron: On the role of plasticity

Prof. Dr. Nina Gunkelmann Hoang-Thien Luu Prof. Dr. Ramon Ravelo Martin Rudolph Prof. Dr. Eduardo Bringa Timothy Germann David Rafaja

Poster M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
WEB Nanoindentation of Al: Molecular dynamics simulations and dislocation dynamics simulations

Sa-Ly Dang Prof. Dr. Nina Gunkelmann

Poster M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
WEB Numerical Study of Solidification in Metallic Droplet

Dandan Yao Prof. Udo Fritsching

Poster M06: Energy Materials Research Driven by Modelling and Simulation
WEB Parallelizable electrocatalytic oxygen evolution reactions on metal phosphides

Seulgi Ji Dr. Minyeong Je Dr. Heechae Choi

Poster M06: Energy Materials Research Driven by Modelling and Simulation
WEB Rational Design of Metal Anchored Carbon Quantum Dots as Optimal Efficient Electrocatalysts for Hydrogen production Using Machine Learning and High-throughput Experimentation

Yujin Chae Duong Nguyen Nguyen Dr. Namsoo Shin Jaehyoung Lim Dr. Heechae Choi Prof. Jung Kyu Kim Prof. Uk Sim

Poster M02: Computational and experimental thermodynamics and kinetics of materials
WEB SIPFENN: Tool for Structure-Informed Prediction of Formation Energy using Neural Networks and DFT Data

Adam Krajewski Dr. Jonathan Siegel Zhengqi Liu Prof. Jinhao Xu Prof. Zi-Kui Liu

Poster M02: Computational and experimental thermodynamics and kinetics of materials
WEB Screening Solubility-Enhancing Coformers in Amorphous Solid Dispersions: a Group Contribution based Miscibility Method

Milad Asgarpour Khansary Dr. Gavin Walker Dr. Saeed Shirazian

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
WEB Simulation of Spinning Processes with Experimental Validation

Stefan Hermanns Dr. Walter Arne

Poster M13: Interface and grain boundary phenomena in energy materials
WEB The limiting effect of interfacial band alignment on efficiency of earth-abundant chalcogenide photovoltaic materials

Dr. Elaheh Ghorbani

Poster M06: Energy Materials Research Driven by Modelling and Simulation
WEB Thermal emission of colloid-based plasmonic structures for radiative cooling

Kishin Matsumori Prof. Dr. Markus Retsch

Poster M02: Computational and experimental thermodynamics and kinetics of materials
WEB Thermodynamic assessment and modelling of interactions in liquid Ni alloys/oxide systems

Saverio Sitzia Dr. Fabrizio Valenza Dr. Maria Luigia Muolo Dr. Alberto Passerone Dr. Natalia Sobczak Prof. Gabriele Cacciamani

Poster M06: Energy Materials Research Driven by Modelling and Simulation
WEB high throughput screening for Electrochemical nitrogen reduction for the ammonia synthesis via Machine learning

JaeHyoung Lim DoYeon Hwang Prof. Uk Sim Dr. Heechae Choi

Poster M01: Atomistic simulations of materials for energy
First-principles calculations of the structural, electronic, elastic and thermodynamic properties of rhvx(x = si, ge and sn) half-heusler alloys

Dr. Judith Umukoro Dr. Omosede Osafile

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