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FSI-9MMMAcad. year: 2022/2023
Multiscale modeling of materials is an essential approach to understanding the properties between microstructure and macroscopic physical properties of materials. Atomistic methods based on empirical and semi-empirical potentials and Monte Carlo methods represent effective and commonly used tools for computer simulations of nanostructures (thin fibers, nanotubes, epitaxial layers, graphene), studies of radiation damage, moving dislocations under tension, solid solutions, phase transformations in multiferroics, and the like. In this course, the students will gain knowledge about the methods of computer modeling of materials from atomic level to macroscopic studies based on the finite element method. The individual methods will be demonstrated on simple examples that either allow analytical solution or can be studied using a simple program. In a series of individual assignments, students will gain practical experience with the implementation of these algorithms using Python and with methods of data visualization. Personal experience with the implementation of these approaches is a prerequisite for the systematic use of commonly available simulation programs and for the independent solution of research projects.
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