Materials Modelling

General Methodology

Review

• Mathematical Models in Materials Science

Crystallography

• Lecture notes and question sheets
  • Answers to Question Sheet 1
  • Answers to Question Sheet 2
  • Answers to Question Sheet 3
• Examples Class 1
  • Answers
• Examples Class 2
  • Answers
• Slides
  • Introduction
  • Stereograms and Point Groups
  • Stereograms
  • Space groups
  • Reciprocal lattice
  • Deformation and texture
  • Orientation relations and Interfaces
  • Martensitic transformations

• Brass, diamond, zinc sulphide and flourite
• Simulation of crystallographic texture development during recrystallisation.
• Lecture 14: Materials Algorithms Project (MAP): Public Domain Research Software and Data

Monte Carlo and Molecular Dynamics Methods

Lecture notes and other materials.

Thermodynamics and Phase Diagrams

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

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

• Case Study: Nanocrystalline Metals
• 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
• Slides on the calculation of phase diagrams using MTDATA

Mesoscale and Multiscale Modelling

• Lecture 7: Design of Alloys for the Energy Industries

Kinetics & Microstructure Modelling

• Lecture 3: Introduction to Diffusion (PDF)
  • Slides, Video
• Lecture 4: Thermodynamics of Diffusion: Spinodal Decomposition (PDF)
  • Slides, Video
  • Movie showing spinodal decomposition
  • Simulation of spinodal decomposition.
• Lecture 5: Diffusion-Controlled Growth (PDF)
  • Slides, Video
• Appendix: Elementary Nucleation Theory (PDF)
• Lecture 7: Other Interface-Response Functions (PDF)
  • Slides, Video
• Lecture 8: Growth Morphologies (PDF)
  • Movies showing dendritic and cellular solidification
  • Slides , Video
• Lecture 9: Overall Transformation Kinetics (PDF)
  • Slides , Video
• Appendix: Elementary Nucleation Theory (PDF)
• Lecture 10: Overall Transformation Kinetics II (PDF)
  • Slides , Video
• Lecture 14: Case Study: Creep-Resistant Steels (PDF)
  • Slides, Video
• Lecture 15: Phase Field Modelling (PDF)
  • Slides, Video

• Computing Class: Time-Temperature-Transformation Diagrams (PDF)

Finite Element Analysis

• Lecture 2: Introduction and Elastic Analysis (PDF)
  • Slides, Video
• Lecture 3: Thermal Analysis (PDF)
  • Slides, Video

• Example application

Business Skills

Course materials

Information Theory, Pattern Recognition and Neural Networks

This course is merely an introduction to neural network analysis in the Bayesian framework. More can be found in MacKay's article below, which also contains key references. Indeed, the authors owe an especial debt to Dr MacKay for help in compiling this course. Lectures 3 and 4 require familiarity with matrices. The examples classes are extra-curricular.

• Lecture 1: Introduction to neural networks
  • Animation of hyperbolic tangents
  • Slides
• Lecture 2: Gaussian distributions
  • Some basic definitions
  • More on Gaussians
  • Slides
• Lecture 3: Bayesian framework
  • Slides
• Lecture 4: Worked example
  • Slides
• Lecture 5: Genetic algorithms with neural networks
  • Slides
• Lecture 6: Case studies
  • Slides
• Lecture 7: Tricks
  • Slides

• Appendix: Elements of matrix algebra
• Spreadsheet for matrix operations

• Bayesian non-linear modelling with neural networks, by D. J. C. MacKay (PDF file)
• Review on 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)

• Genetic Algorithms

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

Integrated Selection of Materials and Processes

Course materials

Literature Survey

• Instructions

Thesis

• Guidelines for thesis

Seminars

• Maximum entropy method, by Geoff Cottrell, Culham Science Centre

• Genetic algorithms, by Tracey Cool, Rolls-Royce Marine

• Phase diagram calculations by Hugh Davies, National Physical Laboratories

• Data used in phase diagram calculations by John Gisby, National Physical Laboratories

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

• Journey to the centre of the Eart 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.

• Magnetism on the verge of breakdown, by May Chiao (ETH-Hoenggerberg, Zurich).

• The Concepts Behind the Trent Aerongine, by Michael Cervenka, Rolls-Royce.

• 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)

• 21st Century Propulsion Systems, (14 Mb, Word document) by Julia King, Rolls-Royce Marine

Examination Papers

• M.Phil. examination papers

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Materials Algorithms