Mining & Materials Engr. Computational materials modeling: Fast-tracking materials design Jun Song The University of Michigan 1 Structural Dynamics Laboratory Faculty of
at a Glance 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. The University of Michigan 2 Structural Dynamics Laboratory Faculty of
Faculty of Over 1000 Graduate Students Photonic Systems Group McGill Departments Chemical Civil Electrical & Computer Mechanical Mining & Materials Bioengineering (launched May 2012) Schools Architecture Urban Planning Institutes 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 Faculty of
Strategic research areas Advanced materials and nanotechnology Aerospace Broadband Communications Bioengineering and Design for Sustainability 4 Faculty of
Mining & Materials Engr. Prof. Stephen Yue, Department chair Director of McGill Institute for Aerospace Engr. Materials In conjunction with Mining The oldest Materials department in Canada Traditional strength in materials processing Classical Metallurgy: one of the very few in North America 5 Faculty of
Materials Programs Undergraduate Program International reputation in Materials, 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 Faculty of
Research in Materials : Mineral Processing Hydrometallurgy and Pyrometallurgy Metal Processing and Process Texture and Microstructure Electron Microscopy Automotive and Aerospace Materials Thermodynamic and materials Modelling Nanomaterials Biomaterials 7 Faculty of
Computational Materials Modeling Relevance to Today s Research and Education Increasing capacity of computational modeling Cost and time efficient Complement experimental approaches Necessity in curriculum 8 Faculty of
Computational Materials Modeling 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 Faculty of
Computational Thermodynamic Modeling (SiO 2 ) CaSiO3 1275 40 1444 35 45 55 1272 50 1300 Anor 1354 1353 1353 1300 1300 1250 1400 1362 1365 1270 1664 Melilite Spinel 1500 1235 60 1440 1465 70 65 1256 75 1500 1300 Clino-py 1659 1330 Mull 1560 1536 80 5 Cristo 1600 Tridy Clino-py 1350 1400 10 1450 1500 1550 Thermodynamic modeling 15 20 1465 25 30 Olivine 1600 35 40 45 1662 50 25 30 1600 Ca2SiO4 1490 1600 1800 2000 55 60 1676 20 15 1645 2200 MgO(Mono) 2400 65 70 5 10 CaO(mono) 2600 75 80 In-Ho Jung, PhD (2003) École Polytechnique de Montréal 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 (CaO) 80 75 70 65 60 55 50 45 40 35 30 25 20 15 10 5 weight fraction 10 (MgO) Faculty of
Electronic Materials Modeling DFT 11 Faculty of
Atomistics based Multi-scale Modeling Assistant Professor at McGill since 2011 PhD (2008) Princeton University Post-doc (2008-11) Brown University Research interests Multi-scale modeling of embrittlement in metals Nanoscale adhesion/ contact mechanics Dynamics and mechanics of dislocations Strengthening and failure mechanisms in metals & alloys 12 Faculty of
Computational Materials Modeling 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 Faculty of
New undergraduate course Syllabus Computational Materials Modeling 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 Faculty of
New undergraduate course Syllabus (continued) Computational Materials Modeling 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 Faculty of
Computational Materials Modeling 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 Faculty of
Mining & Materials Engr. Questions? 17 Faculty of