Computer modelling of materials structure and properties Field of study: Materials Science and Engineering
Programme code: 08-S2MAL16.2016

Module name: Computer modelling of materials structure and properties
Module code: IM2A_KMSM
Programme code: 08-S2MAL16.2016
Semester: winter semester 2017/2018
Language of instruction: Polish
Form of verification: exam
ECTS credits: 4
Description:
The module Computer modelling of materials structure and properties shall enable students learning the quantum formalism applied to numerical computations of microscopic properties of small (finite) and bulk (periodical) physical systems. Owing to that students will be prepared to use the software, available in research laboratories, for electron structure computations and thermodynamic modelling of new materials as well as to use the results to determine physical and chemical properties of materials studied and designed.
Prerequisites:
It is required to achieve effects of education of the modules: calculus, solid state physics, chemistry, crystallography, materials testing methods and thermodynamics.
Key reading:
1. L. I. Schiff, Mechanika kwantowa, PWN 1987. 1. N. Zettili, Quantum mechanics: concepts and applications (2nd ed.), John Wiley 2009. 2. C. Kittel, Wstęp do fizyki ciała stałego, PWN 1999. 3. R. F. Nalewajski, Podstawy i metody chemii kwantowej, PWN 2001. 4. D.J. Singh, Planewaves, pseudopotentials and the LAPW-method, Kluwer Academic Publishing, Boston, 1994. 5. S. Cottenier, Density functional theory and the family of (L)APW methods: a step-by-step introduction, http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf 2004 (ISBN 90-807215-1-4) 6. J. Deniszczyk, Struktura elektronowa, właściwości magnetyczne i parametry struktury nadsubtelnej wybranych międzymetalicznych związków żelaza o strukturze typu B2, DO3 i L21, Wyd. UŚl, Katowice 2005
Learning outcome of the module Codes of the learning outcomes of the programme to which the learning outcome of the module is related [level of competence: scale 1-5]
Students know and understand basic notions and postulates of quantum mechanics and have basic knowledge in the field of precise quantum modelling of small systems. They have basic knowledge in the field of electron structure models for periodic systems: nearly free electrons model, a tight bond approximation. They know and understand approximate quantum mechanic methods: perturbation theory, calculus of variations. [IM2A_KMSM_1]
 IM2A_W01 [5/5] IM2A_W11 [1/5]
Students have basic knowledge about the quantum description of multi-electron systems - understand the essence of Born-Oppenheimer approximation, of quantum single-particle methods (Hartree, Hartree-Fock, Thomas-Fermi) and the method of Hohenberg-Kohn-Sham density functional. On a basic level they know at least one dedicated software package used for quantum computations of microscopic and macroscopic properties of engineering materials. [IM2A_KMSM_2]
 IM2A_W01 [5/5] IM2A_W15 [5/5]
In an understandable way students can formulate quantum mechanics definitions and postulates. They use quantum calculus for simple quantum-mechanical systems. In an understandable way they can discuss assumptions and fundamental results of basic quantum models of periodic systems electron structure. [IM2A_KMSM_3]
 IM2A_U02 [5/5] IM2A_U09 [1/5]
In an understandable way students can present limitations of quantum mechanics applied to the problem of multi-electron systems and discuss approximations necessary for a quantum resolution of the problem. They can carry out computations ab initio of the electron structure of atomically ordered systems and interpret computation results with the use of WIEN2k software [IM2A_KMSM_4]
 IM2A_U07 [4/5] IM2A_U08 [4/5]
Students are aware of individual research method limitations and see the need of a thorough scientific analysis of problems in the field of materials engineering. They are aware of and know possibilities of further learning in the field of modern computer simulation methods applied to materials engineering. [IM2A_KMSM_5]
 IM2A_K01 [3/5] IM2A_K04 [3/5]
Ma świadomość ograniczenia jednostkowej metody badawczej i widzi konieczność wszechstronnej, naukowej analizy problemów z zakresu inżynierii materiałowej. Ma świadomość i zna możliwości dalszego dokształcania się w zakresie nowoczesnych metod symulacji komputerowych w zastosowaniu w inżynierii materiałowej. [IM2A_KMSM_6]
 IM2A_K01 [3/5] IM2A_K04 [3/5]
Type Description Codes of the learning outcomes of the module to which assessment is related
Written examination [IM2A_KMSM_w_1]
Verification of the knowledge based on the lectures content, recommended literature and attended classes
 IM2A_KMSM_1 IM2A_KMSM_2 IM2A_KMSM_3 IM2A_KMSM_4 IM2A_KMSM_5 IM2A_KMSM_6
Written test [IM2A_KMSM_w_2]
Checking the acquired skills in the field of quantum computations for model quantum systems
 IM2A_KMSM_1 IM2A_KMSM_2 IM2A_KMSM_3 IM2A_KMSM_4
Practical test [IM2A_KMSM_w_3]
Assessment of mastering the basic knowledge necessary for individual performance of quantum computations of engineering materials.
 IM2A_KMSM_1 IM2A_KMSM_2
Report [IM2A_KMSM_w_4]
Assessment of the skill to understand results of computations and to connect them with engineering materials properties by a correct formulation of conclusions.
 IM2A_KMSM_3 IM2A_KMSM_4 IM2A_KMSM_5
Form of teaching Student's own work Assessment of the learning outcomes
Type Description (including teaching methods) Number of hours Description Number of hours
lecture [IM2A_KMSM_fs_1]
The lecture shall enable learning basics and procedures for quantum description of small quantum systems and periodic multi-electron structures and to teach students the principles and procedures for quantum modelling applied to materials engineering. The lecture is delivered with the use of multimedia, demonstrations and the WIEN2k software.
 30
The work with the recommended literature comprising independent acquisition of knowledge related to basic issues
 20 Written examination [IM2A_KMSM_w_1]
laboratory classes [IM2A_KMSM_fs_3]
Application of the acquired theoretical knowledge to practical computations of the structure and microscopic and macroscopic properties of engineering materials. Exercises are performed by students individually with the use of teaching laboratories equipment.
 60
Preparation of theoretical basics and issues related to the topic of performed exercise. Independent preparation of a theoretical introduction. Individual preparation of exercise results.
15 Written test [IM2A_KMSM_w_2] Practical test [IM2A_KMSM_w_3] Report [IM2A_KMSM_w_4]
Attachments
Module description (PDF)
Information concerning module syllabuses might be changed during studies.
Syllabuses (USOSweb)
Semester Module Language of instruction
(no information given)