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2023/24 Taught Postgraduate Module Catalogue

CAPE5710M Materials Modelling

15 creditsClass Size: 30

Module manager: Dr AJ Scott

Taught: Semester 2 (Jan to Jun) View Timetable

Year running 2023/24

This module is not approved as an Elective


On completion of the module students should be familiar with the theory, application and significance of process simulation and modelling in materials science and engineering.

Learning outcomes
On completion of this module students will have a knowledge of:
- the principles, limitations and applications of analytical and numerical models as applied to materials;
- methods for developing a physical model of an aspect of materials science or materials processing;
- methods for developing and assessing the limitations of a simple analytical models;
- numerical techniques for the solution of partial differential equations;
- the principles of Monte Carlo and ab-initio modelling of discrete systems;
- a commercial finite difference or finite element package for the development of a numerical solution of an aspect of materials science and engineering.


- Development of a model: formulation; solution schemes; evaluation, sensitivity analysis, robustness.
- Mathematical methods: partial differential equations-diffusion, wave and Navier-Stokes equations.
- Numerical methods: differentiation, integrator, matrix manipulation, errors and stability.
- Methods for partial differential equations: finite difference, finite volume, finite element. Free and moving boundary problems.
- Monte-Carlo methods and molecular dynamics: particle packing, compaction and rheology of suspensions. Ab-initio methods for crystal structure modelling. Calphad methods and thermodynamic modelling. Visualisation. Commercial packages and generic modelling tools.

Teaching methods

Delivery typeNumberLength hoursStudent hours
Independent online learning hours8.00
Private study hours115.00
Total Contact hours27.00
Total hours (100hr per 10 credits)150.00

Private study

- Development of two assessed computer exercises (support and guidance provided during practicals) = 45 hours
- Reading of supplementary sources associated with lectures (approx. 2 hours per lecture) = 34 hours
- Private in depth study around individual topics in process modelling = 36 hours.

Opportunities for Formative Feedback

- 1 x programming exercise in which students develop their own process model;
- 1 x seminar presentation which will explore in depth an individual topic in process modelling;
- 1 x numerical exercise on either atomistic methods for simulation of crystal structures or Calphad methods for thermodynamic simulation.

Methods of assessment

Assessment typeNotes% of formal assessment
PresentationVerbal Presentation30.00
AssignmentComputer Exercise35.00
AssignmentMolecular Modelling Exercise35.00
Total percentage (Assessment Coursework)100.00

Normally resits will be assessed by the same methodology as the first attempt, unless otherwise stated

Reading list

The reading list is available from the Library website

Last updated: 28/04/2023 14:55:30


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