637-3004/04 – Computer simulation and modelling in materials engineering (PSMMI)

Gurantor departmentDepartment of Non-ferrous Metals, Refining and RecyclingCredits6
Subject guarantorprof. Ing. Jaromír Drápala, CSc.Subject version guarantorprof. Ing. Jaromír Drápala, CSc.
Study levelundergraduate or graduateRequirementCompulsory
Study languageEnglish
Year of introduction2019/2020Year of cancellation
Intended for the facultiesFMTIntended for study typesFollow-up Master
Instruction secured by
LoginNameTuitorTeacher giving lectures
DRA30 prof. Ing. Jaromír Drápala, CSc.
HLI055 Ing. Josef Hlinka, PhD.
BET37 doc. Ing. Petra Váňová, Ph.D.
VOD37 prof. Ing. Vlastimil Vodárek, CSc.
Extent of instruction for forms of study
Form of studyWay of compl.Extent
Full-time Credit and Examination 2+3

Subject aims expressed by acquired skills and competences

Students will acquire knowledge about different approaches to modelling and prediction of the structure and properties of metallic materials, which find increasingly broader applications in materials engineering. Students will acquire the knowledge necessary for selection of the optimum computer software for solution of particular problems. Students will acquire knowledge about database systems in the field of materials engineering. Student will be able to use the most widely used software for prediction of the structure and properties of metallic materials (programs THERMOCALC, DICTRA, DIGIMAT, MAT.DB, SYSWELD, etc.) Student will be able to predict the structure and properties of metals and alloys, in dependence on the parameters of their technological processing.

Teaching methods

Individual consultations
Project work


The aim of the course is to acquaint the students with modern methods of simulation and modelling of the structure and properties of metallic materials, to demonstrate the use of basic laws of thermo-dynamics at prediction, and of thermodynamic equilibrium and multicomponent diffusion theory at simulation of the of microstructure evolution by the diffusion-controlled processes, and to acquaint the students with the tools enabling prediction of the properties of metals and alloys in dependence on the parameters of their technological processing.

Compulsory literature:

http://katedry.fmmi.vsb.cz/Opory_FMMI_ENG/AEM/Computer%20simmulations.pdf. JANSSENS, K.G.F. Computational materials engineering: an introduction to microstructure evolution. Burlington: Elsevier/Academic Press, 2007. ISBN 978-0-12-369468-3. HILLERT, M. Phase equilibria, phase diagrams and phase transformations: their thermodynamic basis. 2nd ed. Cambridge: Cambridge University Press, 2008. ISBN 978-0-521-85351-4.

Recommended literature:

ANDERSSON, J.-O., T. HELANDER, L. HÖGLUND, S. PINGFANG and B. SUNDMAN. Thermo-Calc & Dictra. Computational Tools For Materials Science. Calphad, 2002, 26 (2), 273-312. ISSN 0364-5916. DICTRA User Guide, Version 27 DICTRA Examples Thermo-Calc Software AB. Version 27. Dostupné z: http://www.thermocalc.se. BRÉCHET, Y., ed. Microstructures, mechanical properties and processes - computer simulation and modelling. Hoboken: Wiley, 2005. ISBN 3-527-60615-7.

Way of continuous check of knowledge in the course of semester

Continuous verification of learning outcomes: • full-time study form - 2 written tests, application of software in materials engineering.


DRÁPALA, J., VODÁREK, V. and VÁŇOVÁ, P. Computer Simulation and Modelling in Materials Engineering. Study Support, VSB – TU Ostrava, 2015, 74 p.

Other requirements

Four computional programs and simulation project of processing technology.


Subject has no prerequisities.


Subject has no co-requisities.

Subject syllabus:

1. Role of mathematical modelling and simulation in modern materials engineering. 2. Use of computer technology at control of technological processes in metallurgy, prediction of properties and structure of metallic materials. Database systems in the field of materials engineering. 3. Examples of software applications at teaching of materials engineering and at research metallic materials (database MAT.DB, software JMatPro, Software for Materials Science, software Materials Selector, software CASTI, database KOVY). 4. Method CALPHAD - calculation of thermodynamic equilibrium with use of the software THERMOCALC (phase diagrams - binary, ternary, isothermal sections). 5. Thermodynamic properties of components and phases, chemical reactions, equilibrium and non-equilibrium solidification of alloys, metastable equilibria, para-equilibrium state. 6. Driving force at nucleation, oxidation processes, Pourbaix diagrams, arrangement of alloys at a great distance. 7. Simulation of process kinetics using the software DICTRA - diffusion controlled transformations in alloys, theory of multi-component diffusion. 8-9. Application of the software DICTRA at heat treatment of alloys: homogenisation of alloys, cementation, nitriding, phase transformations in real systems. Evolution of micro-structure - nucleation, growth and coarsening of phases, precipitation sequences. 10. Interdiffusion in multi-component materials. 11. Simulation of welding process - software SYSWELD (prediction of microstructural changes, hardness, internal stresses and strains during welding). 12. Modelling and simulation of crystallisation processes and refining of metals and semiconductors. 13-14. Software Digimat for prediction of the properties of metals and their alloys.

Conditions for subject completion

Full-time form (validity from: 2019/2020 Summer semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of pointsMax. počet pokusů
Credit and Examination Credit and Examination 100 (100) 51
        Credit Credit 40  25
        Examination Examination 60  26 3
Mandatory attendence participation: Max. 20% excused attendance Min. 80% compulsory attendance at seminars • Completion of laboratory works, submission of protocols • Passing the test and written work • Preparation of a semester project

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Conditions for subject completion and attendance at the exercises within ISP:

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Occurrence in study plans

Academic yearProgrammeBranch/spec.Spec.ZaměřeníFormStudy language Tut. centreYearWSType of duty
2021/2022 (N0715A270005) Advanced Engineering Materials P English Ostrava 1 Compulsory study plan
2020/2021 (N0715A270005) Advanced Engineering Materials P English Ostrava 1 Compulsory study plan
2019/2020 (N0715A270005) Advanced Engineering Materials P English Ostrava 1 Compulsory study plan

Occurrence in special blocks

Block nameAcademic yearForm of studyStudy language YearWSType of blockBlock owner

Assessment of instruction

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