Computational materials modeling: Fast-tracking materials design - PowerPoint PPT Presentation

McGill University Faculty of Engineering Mining & Materials Engr. Computational materials modeling: Fast-tracking materials design Jun Song  1 The University of Michigan Structural Dynamics Laboratory McGill University Faculty of Engineering

Faculty of McGill University at a Glance Engineering  Associated with  8 Nobel laureates  2 Canadian prime ministers  128 Rhodes Scholars  Ranked 17 th in the QS World Universities ranking  Named Canada’s top medical-doctoral university in Maclean's magazine's 2011 University Rankings issue  Students have the high average entering grades of any Canadian university at 88.9%.  International students comprise 19% of McGill’s student body, making it the most diverse in Canada.  Graduate students make up 22% of McGill’s 35,531 students, the highest proportion among Canada’s top ten research universities.  2 The University of Michigan Structural Dynamics Laboratory McGill University Faculty of Engineering

Faculty of McGill Engineering Engineering Departments • Chemical Engineering • Civil Engineering • Electrical & Computer Engineering • Mechanical Engineering • Mining & Materials Engineering • Bioengineering ( launched May 2012 ) Schools • Architecture • Urban Planning Over 1000 Graduate Students Institutes • Photonic Systems Group McGill Institute for Advanced Materials • McGill Institute for Aerospace Engr. • Institute for Sustainability in Engr. & Design  WE ARE COMMITTED TO  Producing self-reliant engineers who will become the leaders of tomorrow  Defining the path of future discovery in engr. and technological research  Making innovative, socially responsible contributions to the engr. community and society at large  3 McGill University Faculty of Engineering

Faculty of Strategic research areas Engineering Aerospace Engineering Advanced materials and nanotechnology Bioengineering Engineering and Design for Sustainability Broadband Communications  4 McGill University Faculty of Engineering

Faculty of Mining & Materials Engr. Engineering Prof. Stephen Yue, Department chair Director of McGill Institute for Aerospace Engr. Materials Engineering  In conjunction with Mining Engineering  The oldest Materials Engineering department in Canada Traditional strength in materials processing Classical Metallurgy: one of the very few in North America  5 McGill University Faculty of Engineering

Faculty of Materials Engineering Programs Engineering Undergraduate Program  International reputation in Materials Engineering, particularly in materials processing  Laboratory ‘intensive’ education  Materials Co-op program (1yr industrial experience)  Mandatory, integrated into curriculum, allows students to acquire valuable work experience through 3 semesters of industrial training (6 credits)  The program design includes one 4-month (January - April) and one 8- month (May - December) work term in industrial field work. Graduate Program  100 graduate students  Graduate programs leading to M.Eng., M.Sc. and Ph.D. research  6 McGill University Faculty of Engineering

Faculty of Research in Materials Engineering: Engineering  Mineral Processing  Hydrometallurgy and Pyrometallurgy  Metal Processing and Process Engineering  Texture and Microstructure  Electron Microscopy  Automotive and Aerospace Materials  Thermodynamic and materials Modelling  Nanomaterials  Biomaterials  7 McGill University Faculty of Engineering

Faculty of Computational Materials Modeling Engineering Relevance to Today’s Research and Education  Increasing capacity of computational modeling  Cost and time efficient  Complement experimental approaches  Necessity in curriculum  8 McGill University Faculty of Engineering

Faculty of Computational Materials Modeling Engineering Computational Expertise in Materials Engr. at McGill  Computational thermodynamic modeling – Prof. In-Ho Jung  Electronic Materials Modeling (DFT) – Prof. Kirk Bevan  Atomistics based multi-sicale modeling – Prof. Jun Song Current courses with computational components  Undergraduate level  Mathematical Applications  Graduate level  Computational Thermodynamics  9 McGill University Faculty of Engineering

Faculty of Computational Thermodynamic Modeling Engineering (SiO 2 ) Mull 1560 1536 80 5 Thermodynamic Cristo 75 1600 10 1465 modeling 1 5 0 0 70 15 1400 Tridy 65 20 1 3 0 0 1465 1256 1235 60 1 Clino-py 25 2 5 0 Anor 55 30 1362 1272 1365 1300 1270 1664 1350 50 35 Olivine 0 Clino-py 1400 CaSiO3 0 1354 3 1450 1 45 1353 1353 1500 40 1659 1300 1550 1330 1275 0 40 Melilite 0 6 45 1 1662 Spinel 1444 50 35 1 5 1440 0 0 1600 0 1490 6 0 30 1 55 0 0 8 Ca2SiO4 1 2000 25 60 1645 0 1676 2 0 2 65 20 MgO(Mono) 15 0 70 4 0 2 10 75 CaO(mono) 5 80 0 0 2 6 80 75 45 40 35 30 25 20 15 10 5 70 65 60 55 50 (CaO) (MgO) In-Ho Jung, PhD (2003) École Polytechnique de Montréal weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction weight fraction Assistant Professor, Hatch Faculty Fellow Close collaboration with industry for process optimization and new materials design  Thermodynamic modeling - Oxides (ferrous/non-ferrous extractive); light alloys (Mg, Al); - Recycling of RE magnet  Phase diagram measurement  Process simulations  Development of FactSage software  10 McGill University Faculty of Engineering

Faculty of Electronic Materials Modeling – DFT Engineering  11 McGill University Faculty of Engineering

Faculty of Atomistics based Multi-scale Modeling Engineering Research interests ● Multi-scale modeling of embrittlement in metals ● Nanoscale adhesion/ contact mechanics ● Dynamics and Assistant Professor mechanics of at McGill since 2011 dislocations PhD (2008) ● Strengthening and Princeton University failure mechanisms Post-doc (2008-11) in metals & alloys Brown University  12 McGill University Faculty of Engineering

Faculty of Computational Materials Modeling Engineering New undergraduate course  Title : Computational materials modeling ● Starting on fall 2012 ● In the process of being integrated as a core course in undergraduate curriculum (expected on fall 2013)  Objective *  Convey the fundamental methods and concepts applicable to materials modeling and computational materials design  Help students be familiar with various simulation tools and “ bottom-up ” computational design approach * The course is intended for materials engineering students with no background in numerical methods .  13 McGill University Faculty of Engineering

Faculty of Computational Materials Modeling Engineering New undergraduate course  Syllabus ● Introduction (3 weeks)  Basics of quantum mechanics and solid-state physics  Bonding and structure in materials  Concepts of different modeling techniques in materials engineering and examples of applications ● Density functional theory (4 weeks) ● Midterm review + exam (1 week)  14 McGill University Faculty of Engineering

Faculty of Computational Materials Modeling Engineering New undergraduate course  Syllabus (continued) ● Molecular dynamics (4 weeks) ● Brief intro to phase field method (1-2 weeks) ● Computational thermodynamics (2 weeks) ● Term project (2 weeks)  Notes ● Minimized coding/programming requirements ● Implement small simulation modules ● Projects  individual projects + term project  15 McGill University Faculty of Engineering

Faculty of Computational Materials Modeling Engineering High-level courses for senior UG and graduates  Existed course Computational Thermodynamics by In-Ho Jung  Courses coming soon Computer simulations of defects in solids by Jun Song Density functional theory and electronic structure by Kirk Bevan Other relevant courses Numerical methods in materials modeling (expected 2013)  16 McGill University Faculty of Engineering

Faculty of Mining & Materials Engr. Engineering Questions?  17 McGill University Faculty of Engineering