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METE545 ATOMISTIC COMPUTER MODELLING OF MATERIALS

Course Objectives

The aim of the course is to provide the students with an introduction to atomistic modelling and simulation methods commonly used in materials science. In addition to providing the student with an understanding of the simulation methods and their physical and theoretical basis, the course aims to give the student a hands on experience in the development and use of computational science software in a teamworking environment. On this occasion the students will,

• Learn the tools of modern computational materials science at the atomistic level.
• Evaluate the computational tools and their applicability to diverse materials problems.
• Write their own computer programs (MD, MC and minimization) capable of simulating certain phenomena in simple metals.

Course Content

Theory and application of atomistic computer simulation methods to model, understand, and predict the properties of materials and simulate materials’ behavior. Introduction to energy models, from empirical potentials to first-principles techniques. Deterministic, stochastic and static approaches for atomistic modeling; Molecular Dynamics (MD), Monte Carlo (MC) and energy minimization methods. Application of these methods to understand, phase transformations, stability, phase diagram determination, atomic transport, order-disorder, defects, interfaces and surfaces.

Course Learning Outcomes

After successfully completing this course, the student will be able to;

1. Apply atomistic modelling methodology to simulate physical properties of materials,

2. Use computational tools to diverse materials problems.

3. Write MD and MC codes using any programming language they know.