Studying Computer Modeling in Material Science: Student’s Point of View

(on example of course “Metals’ Electron Theory”)

Voloshko S.M., Kholmska G.D., Oleshkevych A.I.

Metal Physics Department, National Technical University of Ukraine “Kyiv Polytechnic Institute”, Vyborgska 2/24, room 4-06, Ukraine, annaoleshkevych@yandex.ru

Contemporary progress in material science research and engineering, especially transfer to nano-dimensions, requires wide use of computational modeling and simulations of physical processes and structural transformations in materials. Students of Metal Physics Department of National Technical University of Ukraine “Kyiv Polytechnic Institute” study this advanced method of scientific investigation in the course “Metals’ Electron Theory”.

Modeling and simulations allows visualizing of the micro- and nano-objects, analyzing and interpreting dependences obtained in experimental research. Some equations that describe processes can’t be solved without using computational methods. Different experiments, for example experiments dealing with nanomaterials, needs specific expensive equipment or even can’t be investigated without computer modeling support. For example computer modeling gives a possibility to find the appearance of electron-wave function by solving of Schrödinger’s equation; to see movement of defect through the crystalline lattice, to observe process of disintegration of binary alloys, diffusion and segregation mechanisms and effects.

We can use both deterministic model and Monte Carlo simulations. Comparing several models developed by different methods we can get interesting conclusions. It is also useful to compare results obtained from experimental research and result from modeling and simulations.

Studying the methods of atomistic modeling of materials structure and their properties is one of the important subjects in Bachelor degree educational program in Material Science.