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MTE4590 – S2 2020
Major assignment: Modelling materials phenomenon using a physics-based model
Your major assignment for MTE4590 is a mini project in groups of 3 involving the development of a
physics-based model to address a problem in materials science.
You will be assessed on your submission of a written report, a short presentation of your project,
your participation to the discussion forum, and self and peer evaluation of contributions.
The presentations are intended for all students, and will serve as illustrations of the key ideas,
capabilities and limitations of the various modelling techniques learned in class. This will give you a
nice overview of several techniques in a broad variety of problems.
The presentations are scheduled during our regular Comp Lab session on Wednesday, Nov 4,
12noon-2pm. I will provide the details of the schedule closer to the date.
The presentations will be recorded, and videos will be posted on a discussion forum on Moodle. To
ensure that you watch videos from other groups, we will require that you post something about each
other’s videos on the forum. This may include a comment, a specific question, a request for more
information about a particular aspect you find interesting. Think of it as the type of question you
would like to ask after regular project presentation in class. You can of course also ask questions
immediately after the presentations.
Self and peer evaluation is included to ensure all members of the group contribute equally.
Project topics are listed at the end. As soon as your group has been attributed a project, we recommend
that you organise a meeting with your project consultant (lecturer or demonstrator), who will provide
more detailed information about your project. You should meet with your project supervisor once a
week to ensure things progress at a satisfactory speed.
Submission Details
Your major project is worth 35% of your overall grade for the unit. Students are reminded of the
Engineering Faculty regulations concerning late submission of reports: -10% of available marks per
day late up to 5 days. After 5 days, submissions are no longer accepted.
Due dates:
Report, code submission and presentations: Wednesday, Nov 4.
Watching other’s presentations and commenting on the forum: Sunday, Nov 8.
The 35% project assessment consists of:
Report: Group mark, out of 20
Presentation: Group mark, out of 5
Forum participation: Individual mark, out of 5
Self and peer assessment: Individual mark, out of 5
Project Report
An outline of the structure and questions to be answered and addressed in your report is listed below.
In addition, source files must be submitted electronically along with your report. Be sure that your
code is well structured and commented so that it can be understood, and can be run.
The report should be split into three parts and be approximately 2000–3000 words in length.
Part 1: Background and model procedure (~1000–1500 words)
1. Brief introduction and statement of the problem (include references to literature). What is it
we are trying to model? Explain what the inputs to the model are and the desired outputs.
2. What are the physical mechanisms controlling the behaviour you are interested in?
3. Describe the simplifications you have made in modelling the physical mechanisms and how
the model has been constructed. Remember schematics can be very useful especially if you
have built up your model in pieces and then coupled the pieces.
4. Explain briefly how you have implemented your model in the computer
Part 2: Results (~500–1000 words)
5. Use the model to identify the types of behaviour that the system might exhibit. Especially
consider limit of possible system behaviour. Present your results in the form of figures and/or
tables. Choose the results and mode of representation that you feel most effectively illustrate
the key points of your calculations. Make sure that your figures are readable, and include
labels and legends.
Part 3: Discussion and conclusions (~500–1000 words)
6. Discuss in detail the limits of validity of the model you have formulated. This includes
considerations of the simplifications you have made, sensitivity analysis and the values or
expected values of any unknown parameters in your model.
7. Propose improvements to the model to address the limitations.
Breakdown of the report marks (out of 100):
Your understanding of the physical problem you are modelling: Part 1, 10%
Description of the model: Part 1, 20%
Presentation of the results: Part 2, 20%
Analysis of the model and results: Part 3, 25%
Discussion of the limitations of the model: Part 3, 25%
Good luck!
List of projects
*Monte Carlo Methods (Consultant: A/Prof. Nikhil Medhekar)
These projects involve Matlab programming to perform Monte Carlo simulations (Tutorial 4).
Project A: Monte Carlo simulation of abnormal grain growth
Abnormal grain growth is a phenomenon wherein a few grains grow to extreme sizes much faster than
the other. This project will explore the necessary conditions for this to happen in a MC simulation.
Project B: Monte Carlo simulation of two-component systems
This project will explore the effect of anisotropic grain boundary mobility and energy on grain growth
by considering a simple model system with only two components. Despite its simplicity, this model is
expected to produce interesting patterns, including isotropic, segregated and mosaic-type
microstructures.
*Phase Field Methods (Consultant: A/Prof. Nikhil Medhekar)
These projects involve Matlab programming to perform Phase Field simulations (Tutorial 5).
Project C: Phase Field model of two-phase solidification
This project will build a two-dimensional model to study two-phase solidification. The effect of
anisotropy in interfacial energies as well as the kinetic properties should be considered as well.
*Molecular Statics Methods (Consultant: V. Vasudevan)
These projects involve the use of open-source LAMMPS package to perform molecular statics
simulations based on empirical interatomic potentials (Tutorial 6). VESTA (Tutorial 7) will be also
needed for the construction and visualisation of crystal structures.
Project D: Molecular statics simulation of surface energies of copper, aluminium and silicon
This project will utilise many-body potentials (MEAM and S-W) to predict the surface energies along
different surface orientations, and investigate the free surface effect on crystal structures.
Project E: Molecular statics simulation of elastic properties of copper, aluminium and silicon
This project will utilise many-body potentials (MEAM and S-W) to predict the elastic properties of
both single- and poly-crystalline materials.
*Ab-initio first principles simulations (Consultant: V. Vasudevan)
These projects involve the use of commercial DFT package VASP to perform ab initio calculations.
VESTA (Tutorial 7) will be also needed for the construction and visualisation of crystal structures.
Project F: Ab initio calculations of mechanical behaviour of 2D graphene and hexagonal boron
nitride
This project will need DFT-based ab initio calculations to predict the mechanical behaviour of 2D
graphene under external mechanical loading. The anisotropic effect on its mechanical behaviour
should be considered as well.

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