Entry requirements

• A Bachelor’s degree in materials engineering, mechanical engineering, physics, chemistry or equivalent. The degree must be equivalent to at least 180 higher education credits.
• At least 22.5 higher education credits in mathematics
• The equivalent of English 6 in Swedish secondary school
• MT640E Materials Engineering,7.5 credits or equivalent

Progression level in relation to degree requirements

This course is classified under the main field of study of Materials Engineering and can be used to fulfill degree requirements for a Master’s degree (120 hp) in Materials Engineering.

Course contents

• Classical empirical potentials and force fields
• Statistical ensembles
• Lagrangian and Hamiltonian mechanics
• Barostats and thermostats
• Integration of equations of motion
• Optimisation algorithms for atom simulations
• Software structure
• Modelling of defects

Learning outcomes

Knowledge and understanding
After completing the course the student shall be able to:

• Explain and describe the structure and contents of a molecular dynamic programme
• Explain the strengths and weaknesses associated with molecular dynamics modelling
• Explain thermostats and barostats in relation to atomic simulations

Skills and abilities
After completing the course the student shall be able to:

• Identify relevant potentials for different types of materials
• Formulate and numerically solve simple molecular dynamics problems

Judgement and approach
After completing the course the student shall be able to:

• Identify and select suitable interaction models for different types of materials
• Critically evaluate existing atomic models and evaluate their reliability and relevance
• Evaluate advantages, disadvantages, limitations and suitability of different molecular dynamics models for different areas of application
• Evaluate obtained results in terms of problem formulation as well as physical limitations

Learning activities

Lectures, computer simulations, project work, independent study.

Assessment

Requirements for pass (grade A-E):

Passed computer simulations (3 credits),
Passed written exam (3 credits)
Passed report with presentation (1.5 credits).

The final grade is based on the exam.

Course literature

• Brazdova, Veronika & Bowler, David R (2013). Atomistic Computer Simulations - A Practical Guide. Wiley

Course evaluation

The University provides students who are taking or have completed a course with the opportunity to share their experiences of and opinions about the course in the form of a course evaluation that is arranged by the University. The University compiles the course evaluations and notifies the results and any decisions regarding actions brought about by the course evaluations. The results shall be kept available for the students. (HF 1:14).

Interim rules

When a course is no longer given, or the contents have been radically changed, the student has the right to re-take the examination, which will be given twice during a one year period, according to the syllabus which was valid at the time of registration.

Additional information

If a student has a Learning support decision, the examiner has the right to provide the student with an adapted test, or to allow the student to take the exam in a different format. The syllabus is a translation of a Swedish source text.