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


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

Vardan Vardanyan Prof. Dr. Herbert Urbassek

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

Prof. Dr. Anna Grünebohm Aris Dimou

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 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

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 Essay towards an EMMO compliant Ontology for Processes

Dr. Georg J. Schmitz Lukas Koschmieder Youness Bami

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

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

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 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 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

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 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

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 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 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 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 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 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 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 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

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

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 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

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

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 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

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

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 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 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 Importance of performance assessment for machine learning models of entropy of all solid substances

Dr. Florian Tang Dr. Moritz to Baben

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

Yao Liu

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

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

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 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 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 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

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 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 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 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

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

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 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 M08: Interfaces in Advanced Materials
WEB Orientation dependent fracture behaviour of single crystal and two phase intermetallic TiAl

Dr. Anupam Neogi Prof. Dr. Alexander Hartmaier Dr. Rebecca Janisch

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

Prof. Dr. Keke Chang

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 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 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

Poster 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 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 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 M02: Computational and experimental thermodynamics and kinetics of materials
WEB Plasticity of SmCo5 using nanoindentation and first principle calculation of elastic constants

Mattis Seehaus

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 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

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

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

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

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 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 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 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

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

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

Lukas Koschmieder Dr. Georg J. Schmitz

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 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 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 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 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

Poster 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

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

Ali Falsafi Dr. Till Junge

Lecture M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
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

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

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

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

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

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
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
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 M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
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

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

Dr. Max Hodapp Prof. Alexander Shapeev

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

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

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

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

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
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 M02: Computational and experimental thermodynamics and kinetics of materials
Analysis of stress-enhanced diffusion in the vicinity of dislocations

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

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
Approximate Phase Diagrams from ab-initio Free Energies

Sebastian Hütter Prof. Dr. Thorsten Halle

Lecture M13: Interface and grain boundary phenomena in energy materials
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

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 M06: Energy Materials Research Driven by Modelling and Simulation
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

Poster M03: Computer Aided Reliability in Mechanical Engineering
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

Lecture M03: Computer Aided Reliability in Mechanical Engineering
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
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

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
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
Damage-based lifetime prediction method for assessment of the operational stability of adhesively-bonded structures under variable amplitude loading

Dr.-Ing. Vinicius Carrillo Beber Dr. Roland Rennert Lennart Poggenburg-Harrach

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
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 M06: Energy Materials Research Driven by Modelling and Simulation
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

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

Marlena Ostrowska Prof. Gabriele Cacciamani

Lecture M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
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 M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
Efficient ab-initio predictions of the thermally activated dislocation plasticity in body-centered cubic metals and random alloys

Korbinian Deck Dr. Christian Brandl Prof. Dr. Ruth Schwaiger

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

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

Lecture M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
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
Electronic Structures of Oxide Perovskite

Dr. Yohanes Pramudya Prof. Dr. Wolfgang Wenzel

Lecture M09: Materials Genome Engineering
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 M12: Microstructure and property evolution in applied materials: Aspects of chemo-mechanical coupling in metals and polymers
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 M02: Computational and experimental thermodynamics and kinetics of materials
High temperature thermodynamic investigations of the TBC-relevant ZrO2-YTaO4 quasibinary

Dr.-Ing. Maren Lepple Dr. Sergey V. Ushakov Dr. Kristina Lilova Dr. Chandra A. Macauley Prof. Carlos G. Levi Prof. Alexandra Navrotsky

Lecture M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
Hydrogen enhanced grain boundary embrittlement in Ni: DFT & in situ electrochemical micro cantilever bending tests

Dr. Vsevolod Razumovskiy Dr. Shuang He Dr. Daniel Scheiber Dr. Werner Ecker Prof. Dr. Reinhard Pippan Prof. Dr. Frederic Christien Dr. Tarlan Hajilou Iman Taji Prof. Dr. Afrooz Barnoush

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

Ph.D. Piotr Kwasniak Dr. Emmanuel Clouet

Lecture M11: Microstructural changes in materials – experiments and modeling
Initial-grain-size dependency of high-temperature deformation behavior and microstructural change of AZ80Mg alloys

Prof. Dr. Hiromi Miura Hirotaka Tani Prof. Dr. Masakazu Kobayashi

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

Dr. Arrigo Calzolari

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

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

Lecture M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
MODELING OROWAN STRENGTHENING IN Al-Mg-Si ALLOYS

Yi Hu Prof. Dr. W.A. Curtin

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

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

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

Manuel Konrad Prof. Dr. Wolfgang Wenzel

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

Daniel Goldbach

Poster M16: Predicting Interface Structure and Dynamics – From Atomic- to Meso-Scale
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
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 M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
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
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

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

Seulgi Ji Dr. Minyeong Je Dr. Heechae Choi

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
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

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
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 M13: Interface and grain boundary phenomena in energy materials
Phase-field modeling on sodium ion batteries particles of NaxFePO4

Dr. Tao Zhang Prof. Dr. Marc Kamlah

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

Prof. Mikko Alava

Lecture M07: Integrated Computational Materials Engineering (ICME)
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 M04: Data-driven Modeling and Optimization of the Materials Properties-Structure-Process Chain
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 M02: Computational and experimental thermodynamics and kinetics of materials
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 M15: Plasticity across the scales – From microstructure changes to bulk mechanical behavior
Pressure-induced phase transformations in iron carbon under hydrostatic compression

Hoang-Thien Luu Prof. Dr. Nina Gunkelmann

Lecture M14: Phase-field modelling and simulation of microstructural evolutions in solid-state systems
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 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

Poster M02: Computational and experimental thermodynamics and kinetics of materials
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

Lecture M06: Energy Materials Research Driven by Modelling and Simulation
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 M05: Digital Materials, Ontology based Data Structures and Interoperability in Materials Processing
SimPhoNy OSP-CORE: An Integrated Open Simulation Platform Based on Ontology

Dr. Adham Hashibon Matthias Urban Pablo de Andres

Lecture M10: Metastable heterogeneities in alloys: from atomic- to meso-scale
Stable and metastable structures of atomic defects in transition metal carbides

Dr. Pavel Korzhavyi

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

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

Lecture M08: Interfaces in Advanced Materials
Structural stability and mechanical anisotropy of Ti(Si,V)N/SiNx interfaces

Ganesh Kumar Nayak Dr. JAKUB ZÁLEŠÁK Dr. David Holec Dr. Rostislav Daniel

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

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

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

Dr. Hongjiao Li Prof. Dr. Wolfgang Wenzel

Poster M13: Interface and grain boundary phenomena in energy materials
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
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
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

Lecture M02: Computational and experimental thermodynamics and kinetics of materials
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
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 M06: Energy Materials Research Driven by Modelling and Simulation
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

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