Computational Materials Science at Cornell - Materials Research ...

Cornell Department of Materials Science and EngineeringFaculty• 16 FTEUndergraduate Students• Average class size of 35 students (fluctuations from 25 to 60)• About 50% of undergraduates join a research group and performresearch during junior and senior year (senior thesis)• 50% go to graduate/professional schools• 50% industry and research labsGraduate Students and postdocs• About 70 graduate students• About 30 postdocs and visiting researchersrhennig@cornell.eduUniversity Materials CouncilJune 23-24, 2010 • Northwestern University

Materials Science and Engineering at CornellCommon Engineering Curriculum (Years 1 and 2)• 4 Math, 1 Chemistry, 3 Physics, 2 Computer Science courses, ...Introductory courses• Y2 Fall Mechanical Properties• Y2 Spring Electronic Materials for the Information AgeStructure• Y2 Spring Structure of Matter• Y3 Fall Thermodynamics• Y3 Spring KineticsProperties• Y3 Fall Chemistry of Materials• Y3 Spring Electronic and Magnetic Properties• Y4 Fall Mechanical Properties of MaterialsJunior and Senior LabJunior and Senior Design CourseElectives: Materials, Materials Applications Outside Technicalrhennig@cornell.eduUniversity Materials CouncilJune 23-24, 2010 • Northwestern University

Computational Materials Science at CornellCommon Engineering Curriculum• 2 Computer Science courseIntroduction to Computing Using MATLABProgramming and problem solving usingMATLAB. Emphasizes the systematicdevelopment of algorithms and programs.Transition to Object-OrientedProgrammingIntroduction to object-oriented conceptsusing Java.4 Math courses, MSE core courses:• Use Matlab or Java in homework assignmentsElective course: Computational Materials Science (2 lectures, 1 lab per week)Introduction to state-of-the-art computational methods in materials research withOther elective courses:emphasis on the atomic and nano scales and hands-on modeling using PCs andsupercomputers. Enrollment: about 15 juniorsFiniteandelementseniors,methods5 graduate(MAE,studentsTAM)Parallel programming (CEE, CIS)Junior and Senior Lab: Statistical methods Density and data functional analysis methods (Physics)rhennig@cornell.eduUniversity Materials CouncilJune 23-24, 2010 • Northwestern University

Computational Materials Science CourseElective course: Computational Materials Science (2 lectures, 1 lab per week)Introduction to state-of-the-art computational methods in materials research withemphasis on the atomic and nano scales and hands-on modeling using PCs andsupercomputers. Enrollment: about 15 juniors and seniors, 5 graduate studentsLectures• Interatomic force fields and molecularmechanics methods• Quantum mechanical methods: HF, quantumchemistry and DFT• Practical aspects of DFT calculations• Finite temperature effects: Excitations inmaterials and how to sample them• Molecular dynamics and Monte Carlomethods• Transition state theory and infrequent eventmethodsLabs• Supercomputers, Linux, batch environment at theCNF cluster• Defect formation energies and surface energiesusing interatomic potentials and the GULP code• Ground states, excited state and reaction energiesfor molecular systems using quantum chemistrywith NWChem and Avogadro for visualization• Equation of state and the electronic structure ofsemiconductors using the DFT package PWSCF• Solid/liquid phase transformations, diffusion andvibrational properties using LAMMPS MD codeProject• Develop a program to model materials or use existing software to calculate materials propertiesrhennig@cornell.eduUniversity Materials CouncilJune 23-24, 2010 • Northwestern University

SoftwareOnly use software that is either freely available or has a sitelicense so students can use it in their research and other classes• MD: LAMMPS, Gulp• DFT: PWSCF• Quantum Chemistry: NWChem, Gaussian09• Photonics: MIT Photonic Bands• Visualization and structure generation: Avogadro, wxDragon, GaussView,AtomEyerhennig@cornell.eduUniversity Materials CouncilJune 23-24, 2010 • Northwestern University