Computational Materials Science

Course Information
TitleΥπολογιστική Επιστήμη Υλικών / Computational Materials Science
SchoolChemical Engineering
Cycle / Level1st / Undergraduate
Teaching PeriodSpring
Course ID20001031

Programme of Study: PPS Tmīmatos CΗīmikṓn Mīchanikṓn (2019-sīmera)

Registered students: 0
OrientationAttendance TypeSemesterYearECTS
KORMOSElective CoursesSpring-5

Class Information
Academic Year2018 – 2019
Class PeriodSpring
Faculty Instructors
Weekly Hours3
Class ID
Type of the Course
  • Scientific Area
Course Category
Specific Foundation / Core
Mode of Delivery
  • Face to face
Digital Course Content
Language of Instruction
  • Greek (Instruction, Examination)
General Prerequisites
For the smooth and constructive attendance of the course, it is useful that the students possess the basic mathematical, physical and computational background that has been provided in the first 3 years of their studies.
Learning Outcomes
After the attendance and the successful examination, the students will be able to: -understand basic principles of statistical thermodynamics and molecular simulations -understand the approaches included in the calculations -choose between different simulation techniques depending on the information that needs to be extracted -perform simple simulations of materials in the gaseous, the liquid and the solid state -calculate physical properties of materials -analyze and compare the results of simulations with relevant experimental data
General Competences
  • Apply knowledge in practice
  • Retrieve, analyse and synthesise data and information, with the use of necessary technologies
  • Adapt to new situations
  • Work autonomously
  • Work in teams
  • Work in an international context
  • Generate new research ideas
  • Advance free, creative and causative thinking
Course Content (Syllabus)
Elements of statistical thermodynamics: probabilities, partition function, from probability to thermodynamics. 2. Simulations and Statistical Thermodynamics: Monte Carlo, Molecular Dynamics, Brownian Dynamics. 3. Computation of structural and thermodynamic properties of materials: radial distribution function and static structure factor, dynamic structure factor, density and compressibility, diffusivity, phase diagrams. 4.Comparison with experimentally determined quantities: X-ray and neutron scattering, inelastic neutron scattering, NMR spectroscopy, dielectric spectroscopy
Statistical Thermodynamics, Molecular Simulations, Materials Properties
Educational Material Types
  • Notes
  • Slide presentations
  • Multimedia
  • Book
Use of Information and Communication Technologies
Use of ICT
  • Use of ICT in Course Teaching
  • Use of ICT in Laboratory Teaching
  • Use of ICT in Communication with Students
aside the in-person contact with the students during the lectures, constant communication with the teaching personnel is provided via the electronic platform of Blackboard, through which announcements are issued and publicized while additional study material becomes available (bibliography, homework). Part of the course is presented via an electronic projector (utilization of audiovisual resources) while the practical exercises are performed with the aid of computers
Course Organization
Written assigments140.5
Student Assessment
Α) 100% from the final exam (or 90% from the final exam and 10% from homework/exercises) B) 50% from an assigned project + 50% from the final exam (10% bonus from homework/exercises) Information related to the evaluation process is available in the e-learning platform
Student Assessment methods
  • Written Exam with Short Answer Questions (Formative)
  • Written Exam with Extended Answer Questions (Formative)
  • Written Assignment (Formative)
  • Written Exam with Problem Solving (Formative)
  • Τελική εξέταση βασιζόμενη στην κατανόηση της διδαχθείσας ύλης
Course Bibliography (Eudoxus)
1. ΣΤΑΤΙΣΤΙΚΗ ΦΥΣΙΚΗ ΚΑΙ ΘΕΡΜΟΔΥΝΑΜΙΚΗ Κωδικός Βιβλίου στον Εύδοξο: 263 Έκδοση: 2η/2002 Συγγραφείς: ΟΙΚΟΝΟΜΟΥ Ε.Ν. ISBN: 960-7309-76-6 Τύπος: Σύγγραμμα 2. ΣΤΑΤΙΣΤΙΚΗ ΘΕΡΜΟΔΥΝΑΜΙΚΗ Κωδικός Βιβλίου στον Εύδοξο: 2703005 Έκδοση: 003/1993 Συγγραφείς: Γ. ΠΑΠΑΝΑΣΤΑΣΙΟΥ-Π. ΝΙΚΗΤΑΣ ISBN: 960-317-003-8 Τύπος: Σύγγραμμα Διαθέτης (Εκδότης): Όλγα Σιμώνη
Additional bibliography for study
• D. Raabe, “Computational Materials Science: The Simulation of Materials Microstructures and Properties”, John Wiley & Sons, Weinheim, Germany (1998) • D. Frenkel and B. Smit “Understanding Molecular Simulation : from Algorithms to Applications”, Academic Press, San Diego (2002)
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