Master of Philosophy Course Modelling of Materials

• Course description and application procedure

• Introduction to the course

• Timetable for the Michaelmas Term (PDF file)

• Instructions for getting to the BP Institute

• Summary of Lectures (PDF file)

Course MP1: General Methodology

• Computing Exercise 1, (PDF file)
• Introduction to Crystallography
• Question sheet on Crystallography
• Simulation of crystallographic texture development during recrystallisation.
• Lecture: "Visualisation of scientific data"
  Overheads (PDF) Handouts (PDF)
• Lecture: Materials Algorithms Project (MAP): Public Domain Research Software and Data

• Any Questions?

Course MP2: Ab Initio Methods and Approximations

• Lecture 9: The planewave pseudopotential method, by C. J. Pickard (PDF)
• Lecture 10: Tricks of the trade, by C. J. Pickard (PDF)
• Lecture 11: Analysis of results, by C. J. Pickard (PDF)
• Lecture 12: Further applications, by C. J. Pickard (PDF)
• Lecture 12: Handouts, by C. J. Pickard (PDF)

Course MP3: Monte Carlo and Molecular Dynamics

• Lecture 2: "Thermodynamics and statistical mechanics in materials modelling I"
  Overheads (PDF) Handouts (PDF)
• Lecture 3: "Thermodynamics and statistical mechanics in materials modelling II"
  Overheads (PDF) Handouts (PDF)
• Lecture 4: "Monte Carlo method I"
  Overheads (PDF) Handouts (PDF)
• Lecture 5: "Molecular dynamics method I"
  Overheads (PDF) Handouts (PDF)
• Lecture 6: "Force fields in molecular simulation"
  Overheads (PDF) Handouts (PDF)
• Lecture 7: "Monte Carlo method II"
  Overheads (PDF) Handouts (PDF)
• Lecture 8: "Molecular dynamics method II"
  Overheads (PDF) Handouts (PDF)
• Lecture 9: "Visualisation and quantitative analysis of molecular simulations"
  Overheads (PDF) Handouts (PDF)
• Lecture 10: "Case study: Monte Carlo lattice modelling of polymers"
  Overheads (PDF) Handouts (PDF)
• Lecture 11: "Case study: molecular dynamics of solvent diffusion in polymers"
  Overheads (PDF) Handouts (PDF)
• Lecture 12: "Methods for simulating systems out of equilibrium"
  Overheads (PDF) Handouts (PDF)

Examples Sheets

• Examples sheet 1: "Exercises in thermodynamics and statistical mechanics"
  Exercises (PDF) Solutions (PDF)
• Examples sheet 2: "Exercises in the theory of molecular simulations"
  Exercises (PDF) Solutions (PDF)

Computing Classes

• Class 1: "Introduction to macromolecular modelling using Cerius² 4.2
  Handout (PDF)
• Class 2: "Molecular dynamics of Lennard-Jones fluids in Cerius² 4.2
  Handout (PDF)
• Class 3: "Studying the static and dynamic properties of polymers using a Monte Carlo lattice model"
  Handout (PDF)
• Class 4: "Studying the diffusion of solvents through polymers using molecular dynamics"
  Handout (PDF)
• Class 5: ""
  Handout (PDF)

Course MP4: Thermodynamics and Phase Diagrams

• Lecture 1: The Thermodynamic Functions (PDF file)
• Lecture 2: Equilibrium between Solutions (PDF file)
• Lecture 3: Models of Solutions (PDF file)
• Lecture 4: Mechanical Alloying (PDF file)
• Lecture 5: Computer Calculation of Phase Diagrams (PDF file)
• Lecture 6: Thermodynamics of Irreversible Processes (PDF file)
• Lecture 7: Quasichemical Solution Model (PDF file)

• Question Sheet 1 (PDF file)
• Answer Sheet 1 (PDF file)
• Question Sheet 2 (PDF file)
• Answer Sheet 2 (PDF file)

• Case Study: Thermodynamics of Mechanical Alloying
• Background on Mechanical Alloying
• More on solution formation (PDF file)
• Quasichemical Theory for Interstitial Solutions
• Instructions on use of MTDATA
• Computing Class on use of MTDATA
• Slides on the data used in the calculation of phase diagrams

• Any Questions?

Course MP5: Mesoscale and Multiscale Modelling

• Lecture 7: Design of Alloys for the Energy Industries

Course MP6: Kinetics and Microstructure Modelling

• Lecture 3: Introduction to Diffusion (PDF)
• Lecture 4: Thermodynamics of Diffusion: Spinodal Decomposition (PDF)
• Lecture 4: Movie showing spinodal decomposition
• Lecture 4: Simulation of spinodal decomposition.
• Lecture 5: Diffusion-Controlled Growth (PDF)
• Lecture 6: Other Interface-Response Functions (PDF)
• Lecture 7: Growth Morphologies (PDF)
• Lecture 7: Movies showing dendritic and cellular solidification
• Lecture 8: Overall Transformation Kinetics (PDF)
• Appendix: Elementary Nucleation Theory (PDF)
• Computing Class: Time-Temperature-Transformation Diagrams (PDF)
• Lecture 9: Overall Transformation Kinetics II (PDF)
• Lecture 17: Phase Field Modelling (PDF)

• Any Questions?

Course MP9: Information Theory, Pattern Recognition and Neural Networks

• The course
• A course book by David MacKay, is available chapter by chapter, in its entirity, in both pdf and postscript formats.
• Bayesian Non-linear Modelling with Neural Networks (PDF file)
• Application of Neural Network modelling (PDF file)
• Examples Class 1 (PDF file)
• Data for Examples Class 1
• Answers to Examples Class 1 (PDF file)
• Examples Class 2 (PDF file)
• Answers to Examples Class 2 (PDF file)
• Animation of hyperbolic tangents

Course MP10: Process Modelling

• Lecture 5: Fusion Welding
• Slides for Lecture 5
• Lecture 6: Steel Microstructures
• Slides for Lecture 6
• Lecture 7: Weld Microstructure Model
• Slides for Lecture 7

Literature Survey

• Instructions

Seminars

• Journey to the centre of the Earth by Lidunka Vocaldo, UCL London.

• Aluminium in Aerospace Applications by Joseph Robson, UMIST, Manchester, U.K.

• Intermetallics and Aluminium for Cans, by Havovy Cama, Alcan Inc., U.K.

• Why have sex? by David MacKay, Cavendish Laboratory, Cambridge University

• The Concepts Behind the Trent Engine, by Michael Cervenka, Office of the Chief Engineer, Rolls-Royce. Full html, Powerpoint and AVI presentation of his seminar.

• The Prediction of Climate, the Physics of Risk, by Emily Shuckburg, Department of Applied Mathematics and Theoretical Physics, Cambridge University. Full html, and Powerpoint presentation of her seminar. Image of audience. Video clip 1. Video clip 2. Video clip 3. The video clips require a Windows Multimedia Player.

• Ductile Iron, by Rachel Thomson, Loughborough University. Powerpoint presentation ~~~ Published review

• Density Functional Description of Cobalt Silicide on Silicon, by Steven Kenny, Department of Materials, Oxford University. Download PDF file Video clip 1. Video clip 2. The video clips require a Windows Multimedia Player.

• Unsteady Turbine Aerodynamics - from laboratory to the engine, by Robert Howell (Whittle Laboratory, Engineering): Powerpoint presentation Video clip 1. Video clip 2. Video clip 3. The video clips require a Windows Multimedia Player.

• Composites for Aerospace Structures, by Stefanie Feih (Engineering): Powerpoint presentation Video clip 1. Video clip 2. Video clip 3. The video clips require a Windows Multimedia Player.

• First Principles Quantum Mechanical Modelling of Biological Molecules, by Matthew Segall

• Steels and Ferrous Alloys, by David Naylor (Corus)

• Metallurgy (non-ferrous) research, present and future, by Ricky Ricks (Alcan International limited)

• Shipbuilding Market Trends by Ian Ritchie (Rolls-Royce plc)

Department Home

Materials Algorithms