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Module
code: MS3031 |
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Module
name: Computational Materials Science |
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This concerns a Module |
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In the program of MSc Materials Science and
Engineering |
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EC (European Credits): 4 (1 EC concerns a work load of 28 hours) |
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Faculty of Mechanical, Maritime and Materials Engineering |
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Department of Materials Science and Engineering |
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Lecturer 1: Prof. dr. Barend Thijsse |
Tel.: 015 - 27 82221 |
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Lecturer 2: Dr.
ir. Jilt Sietsma |
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Lecturers 3-5: Dr. Amarante
Böttger, Prof.ir. Laurens Katgerman, Prof. dr.
ir. Erik van der Giessen (RUG) |
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Catalog data: Computer modeling
of materials. Length and time scales. Modern modeling
techniques. Simulation of materials structure, change, and properties.
Student computer projects. |
Course year: |
MSc 1st year |
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Course language: |
English |
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Semester: |
2B |
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Hours per week: |
6 (lectures), 9 (computer projects) |
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Other hours: |
3 (project presentation) |
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Assessment: |
Written exam + project presentation |
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Assessment period: |
2B |
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(see academic
calendar) |
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Prerequisites (Module codes): MS4031 Waves, MS4041 Structure of
Materials, MS4051 Physics of Materials, MS4061 Thermodynamics and Kinetics,
MS4081 Properties of Materials, MS4101 Production of Materials, MS3011
Semiconductor Devices and Magnetism, or equivalent courses. Undergraduate physics, mathematics, and
thermodynamics. Basic familiarity with fluid dynamics and some materials
science (atomic structure, defects). |
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Follow up (Module codes): MS4131NS |
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Detailed description of topics: 1. Introduction to materials modeling. 2. Phase field methods. 3. Background statistical mechanics. 4. Quantum-level modeling. 5. Molecular dynamics. 6. Ising
model, Cluster Variation Method, Monte Carlo techniques. 7. Finite volume methods. 8. Discrete dislocation dynamics. 9. Computer lab classes. |
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Course material: Extensive lecture notes are available on
Blackboard. |
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References from literature: |
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Remarks assessment, entry
requirements, etc.: In addition to the written examination,
short written reports of the computer projects are required. Also, a
mini-conference will be held at which the students present the results of one
of their computer projects in more detail. |
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Learning goals: The student is able to differentiate between the possibilities of the principal computer
modeling techniques in materials science, and design and execute a modeling
strategy for a given problem. More specifically, the student is able to: ·
recognize that the properties
and behavior of materials are determined by interrelated phenomena on widely
different time, length, and energy scales ·
explain why and how different
modeling approaches (ab initio methods, molecular
dynamics, Monte Carlo methods, cluster variation method, phase field
modeling, discrete dislocation dynamics, finite volume methods) each have
their strengths over a different subrange of these
scales ·
formulate criteria for
selecting the most appropriate method for a given problem ·
indicate what type of
information can be obtained from the different techniques and how these
pieces of information can possibly be combined ·
explain the main algorithms
and the underlying theories of the different techniques ·
use these algorithms and theories to predict the
behavior of modeling methods for different cases ·
implement small parts of self-designed code in an
existing or new program ·
apply a number of modeling
techniques to small but realistic materials problems, by executing different
computer simulation projects ·
critically analyze the
simulation results and give written and oral presentations of the results |
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Computer use: Extensive. |
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Laboratory project(s): Computer lab. |
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Design content: Students should design modelling plans. |
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