Project Work on Advanced Materials Modelling and Characterization Interdisciplinary tutorial at the joint EMRS- 1 Module Name EUROMAT materials weekend Sunday 5 ECTS 20.09.2015 in Warsaw, Poland at 9:00 Tutorial Modelling Description, Introduction, Prof. Peter Wellmann, Materials Department, University of Erlangen-Nürnberg, DE A EMMC Initiative, Pietro Asinari, Politecnico do Torino, IT, 45 min B EUMAT Initiative and activities in modelling and characterization from IK4-TEKNIKER, Amaya Igartua, ES, 45 min C Modelling friction and wear behavior, Anssi 3 ECTS Laukkanen, FI, 45min 2 Courses D "Thermodynamic and kinetic simulations: The phase-field method", Ingo Steinbach, DE, 45 min E Hands on session phase-field simulation by OpenPhase", Oleg Shchyglo 120min (students needs their own computer). G EMRS Fall meeting 2015 or 2 ECTS EUROMAT 2015 conference A Pietro Asinari, POLITO, IT [email protected] B Amaya Igartua, IK4-TEKNIKER, ES, [email protected] C Anssi Laukkanen, VTT, FI 3 Teaching Staff [email protected] D Ingo Steinbach, Ruhr-Univ. Bochum, DE [email protected] E Oleg Shchyglo, Ruhr-Univ. Bochum, DE [email protected] Prof. Peter Wellmann, Materials Department, University of Erlangen-Nürnberg, DE, [email protected] Prof. Dr. A. Lindsay Greer, Department of Materials Science & 4 Module Coordinators Metallurgy, University of Cambridge, UK, [email protected] Prof. Rodrigo Martins, Uninova, PT, [email protected] Modelling activities – its past, present and future Electronic, Atomistic, Mesoscopic, Continuous Modelling Coupling and linking, Translators Validators and End Users. Why? 4 Syllabus Outline Experimental validation and modelling of components in actual systems o Materials behaviour prediction; o Materials life-cycle prediction; o Design multiobjectives optimization. Manufacturing process modelling o Macro-scale process simulation to optimise the production; o Micro-modelling for microstructure prediction and its correlation with local mechanical properties; o Residual stress and strain status at the end of the process. Opportunities for young researchers Specific skills: Gain of broad and interdisciplinary knowledge in a modern topic of advanced materials, processes and applications Educational goals Soft skills: Ability to present own literature survey and to 6 and Learning carry out a scientific discussion. outcome For all skills: Can explain, apply and reflect upon the theories, technologies, specialties, terminology, boundaries and different schools of their discipline (field of gained knowledge) critically and in depth. Bachelor degree in Chemistry, Molecular Science, Physics, 7 Prerequisites Nanotechnology, Materials Science or a related course Intended stage in the Elective module during Master or Graduate Studies 8 degree course (interdisciplinary studies, soft skill training) Courses of study for M.Sc. and PhD-studies in Chemistry, Molecular Science, 9 which the module is Physics , Nanotechnology, Materials Science or a related acceptable course Assessment and 10 Notes from attended conference (8 pages) examinations Calculation of the 11 Message by e-mail passed/failed. grade for the module 12 Frequency of offer September 20th, 2015, only 1 day Tutorial day (lectures + hand on session): 5 h 13 Workload Conference attendance (EMRS fall meeting or EUROMAT 2015 conference, September 2015 in Warsaw, Poland): 56 h 14 Duration 1 semester / term 15 Language English Preparatory reading / 16 Selected publication list of the tutorial speakers reading list Additional Information “Review of Materials Modelling. 4th version”, Edited by Anne F. de Baas and Lula Rosso, EU Commission, 2015 Advanced Materials Modelling and Characterization P. Asinari1, A. Igartua2, A.Laukkanen3, I. Steinbach4, O. Shchyglo4 1) Politécnico Torino, 2) IK4-TEKNIKER, 3) VTT, 4) Ruhr-Univ. Bochum ABSTRACT Objective The modeling and Characterization workshop has the aim to facilitate the knowledge and available tools at different scales (nano to macroscale) in order to make easier to predict the behavior of the products and process at design phase. Attendance: The workshop will be open to any interested researchers and students that would like to upgrade their skills for learning new tools for modeling and characterization. When: Sunday, 20th September 2015 Duration: 3 hours presentations + 2 hours hands on session (there is not poster session planned for this tutorial) Introduction The tutorial will start with the presentation of the European Materials Modelling Council (EMMC) by Prof. Pietro Asinari from Politécnico do Torino. He will present the structure and activities of the European Materials Council, and also some basic classifications towards a common vocabulary in modelling. The tutorial will continue by Dr. Amaya Igartua, Head of Tribology Unit from IK4- TEKNIKER research Center in Spain. She will introduce the European Materials Platform Initiative EUMAT, making emphasis in modeling and characterization activities. Their presentation will be illustrated by some case studies performed by IK4-TEKNIKER in modeling activities and advanced characterization techniques. The third intervention will be performed by Dr. Anssi Laukkanen, responsible of modeling activities at the Research Institution, VTT in Finland. He will explain the modeling activities at VTT specially related to friction and wear modeling tools already developed, illustrating with some examples. The fourth Intervention will be performed by Prof. Ingo Steinbach from Ruhr-Univ. Bochum. He will explain Thermodynamic and kinetic simulations using the phase field method, and their presentation will be supported by a hands on Session in phase- field simulation using OpenPhase by Oleg Shchyglo. To follow the practical session it is important that the attendants to the tutorial will bring their computer. The participants will receive the book “Review of Materials Modelling. 4th version”, Edited by Anne F. de Baas and Lula Rosso, EU Commission, 2015. EUROPEAN COMMISSION Directorate-General for Research and Innovation Directorate D— Key Enabling Technologies Unit D3 Advanced Materials and Nanotechnologies E-mail: [email protected] [email protected] Website: http://ec.europa.eu/research/industrial_technologies/modelling-materials_en.html Contact: Anne F. de Baas and Lula Rosso European Commission B-1049 Brussels What makes a material function? Let me compute the ways… Modelling in FP7 NMP Programme Materials projects Fourth version, 2015 Edited by Anne F de Baas and Lula Rosso Directorate-General for Research and Innovation 2015 Industrial technologies (NMP) programme EUROPE DIRECT is a service to help you find answers to your questions about the European Union Freephone number (*): 00 800 6 7 8 9 10 11 (*) Certain mobile telephone operators do not allow access to 00 800 numbers or these calls may be billed LEGAL NOTICE Neither the European Commission nor any person acting on behalf of the Commission is responsible for the use which might be made of the following information. The views expressed in this publication are the sole responsibility of the author and do not necessarily reflect the views of the European Commission. More information on the European Union is available on the Internet (http://europa.eu). Cataloguing data can be found at the end of this publication. Luxembourg: Publications Office of the European Union, 2012 ISBN 978-92-79-48043-0 doi 10.2777/951455 © European Union, 2015 Reproduction is authorised provided the source is acknowledged. CONTENT Introduction Importance of the projects to the European industry Questions that can be answered by modelling What are models? What are simulations? Model application and model development Choosing the right model Numerical power needed and up-scaling for the industry Model types and scales Linking and coupling of models (homogenization tools) Modelling for interpretation of experimental results/characterisation Chapter 1 Electronic models 1.1 Ab initio quantum mechanical (or first principle) models 1.1.1 Hartree Fock model 1.1.2 Higher level ab initio models 1.1.3 (Electronic) Quantum Density Functional Theory 1.2 Many-body models and effective Hamiltonians 1.2.1 Nearly free electron model 1.2.2 Pseudopotentials 1.2.3 Semi-empirical tight binding potential (TB) model 1.2.4 Hubbard model 1.2.5 k⋅p effective Hamiltonian 1.2.6 Polarisable continuum model 1.2.7 Envelope function approximation for continuous media 1.3 Quantum mechanical in response to time dependent fields 1.3.1 TD-DFT and TD(Spin)DFT 1.3.2 Time dependent k⋅p model 1.3.3 Other time-dependent models 1.4 Statistical charge transport model 1.4.1 Semi-classical drift-diffusion model 1.4.5 Percolation models Chapter 2 Atomistic models 2.1 Classical Density Functional Theory and Dynamic Density Functional Theory 2.2 Molecular Mechanics 2.3 Statistical mechanics models: Molecular Dynamics 2.3.1 Classical molecular dynamics 2.3.2. Ab-initio molecular dynamics 2.3.3. Quantum mechanics/molecular mechanics (QM/MM) 2.4 Statistical mechanics models: Monte Carlo molecular models 2.5 Atomistic spin models 2.6 Statistical atomistic models 2.6.1 Langevin Dynamic method for magnetic spin systems 2.6.2 Semi-classical non-equilibrium spin transport model 2.6.3 Statistical transport model at atomistic level 2.7 Atomistic phonon models (Boltzmann Transport Equation) 3 Chapter 3 Mesocopic models 3.1 Mesoscopic Density Functional Theory and Dynamic Density Functional Theory 3.2 Coarse Grained Molecular Dynamics 3.3