Thesis topics
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Andrzej Kądzielawa
- Design of materials for thermonuclear reactor
- Design of new magnetic materials
- Superconductivity in room temperature
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Dominik Legut
Thesis descriptions
Andrzej Kądzielawa
BSc: Melting in Tungsten alloys
The student will work to describe the melting temperature versus the composition of the Tungsten-based alloys. It covers topics from thermodynamics via quantum mechanics to the outcome reviewed by the experimental team based in Prague.
MSc: Stability and thermal properties of first-wall materials of thermonuclear reactors
The student will model the thermal conductivity and stability of selected, experimentally verifiable components of fusion reactors. The modeling tools include the Density Functional Theory, molecular dynamics, and Monte-Carlo methods.
PhD: Design of novel materials for fusion reactors via the ab-initio techniques
The purpose of this work is to design novel materials for the so-called first-wall applications (plasma-to-coolant heat transfer) in the thermonuclear fusion reactors using the First Principles of Quantum Mechanics. The expected outcome is at least one, experimentally confirmed (by the experimental team based in Prague), new alloy stable both in low (e.g., room) and high temperature (in case of Loss-of-coolant Accident ~2000 K). To achieve this, the student will learn the Density Functional Theory and (ab-initio) Molecular Dynamics (MD) as applicable to the Condensed Matter Physics, learn how to use the established software and test it on the experimentally verified data, design and predict the properties of new materials to be used in the novel fusion reactors, and augment his/her approach based on experimental feedback.
This thesis is a part of GAČR project No. 20-18392S, Tailoring thermal stability of W-Cr-based alloys for fusion applications.
Bc: Modeling magnetism of ferromagnets
The student will reproduce the properties of simple ferromagnets numerically and compare the results with established experimental measurements. He or she will use the Density Functional Theory and mean-field techniques to obtain the results.
MSc: Curie temperature of selected permanent magnet candidates
The aim is to describe and test the direct method of assessing the exchange interactions of the on-site magnetic moments in selected, predicted permanent magnets (vide topics of P. Nieves Cordones). The tools are the Density Functional Theory, thermodynamics, Monte Carlo methods, spin atomistic dynamics, and mean-field techniques.
Bc: Superconductivity in Niobium
The student will model selected conventional superconductors using the (semi) ab-initio approach. He or she will learn the physics behind the type-I superconductors and their mathematical correspondents.
MSc: Mechanism of superconductivity in Iron-based superconductors
The student will model selected unconventional superconductors using the (semi) ab-initio approach. He or she will learn the physics behind the type-II superconductors and their mathematical correspondents.
Dominik Legut
Heat transfer in advanced nuclear fuels
The uranium, plutonium, and thorium carbides as well as the mixed uranium-plutonium carbides are currently being widely studied for their potential application as fuel for propulsion system and advanced nuclear fuels in the so-called generation-IV reactors with high operating temperature. The advantage over the uranium/plutonium oxides is in higher thermal conductivity. The goal of this Ph.D. thesis is to understand and determine the rules how to maximize the transfer of the energy by means of quantum-mechanical and molecular dynamical calculations at the IT4Innovations on HPC clusters (Dr. D. Legut, dominik.legut[at]vsb.cz)
Modeling of THz laser sources
The energy conversion of between various vibration modes are govern by their coupling and the relaxation time of these modes (their mutual scattering). In this PhD work, based on the quantum mechanical simulations of the anharmonic vibrational effects we will shed a light to the principles how to enhance selected vibration modes to generate THz radiation in solids. For this purpose we will utilize the HPC clusters at IT4Innovations with the state of the art codes for anharmonicity treatment and post-processing (Dr. D. Legut, dominik.legut[at]vsb.cz)
Modeling thermodynamic properties of liquid-solid interface
The aim of the PhD research is to study the thermal and transport properties of molten salts in the next generation thermonuclear reactors by means of numerical simulations. The study will be focused on thermodynamic properties of fluoride salts and comprises a series of numerical simulation techniques at different scales. At the atomistic level, the intrinsic physical properties of crystalline phases of LiF-BeF2 systems will be investigated with ab-initio quantum mechanical calculations. At the nanoscale level, the thermal and transport properties will be studied by large-scale molecular dynamics simulations of the solid-liquid interface between crystalline and molten fluoride salts. An essential part of the work will be developing interatomic potentials from ab initio data by using machine learning technique methods. (Dr. S. Arapan, sergiu.arapan[at]vsb.cz)
Multiscale modeling of coupling phenomena in magnetic materials
The coupling of magnetism with other physical phenomena like heat, elasticity, optics, and conductivity play a very important role in many technological applications like magnetic recording, spintronics, electric motors and generators, sensors and actuators, biomedicine, etc. Presently, many aspects of these coupling phenomena are not fully understood yet due to the complexity of the materials at large scale. The objective of this PhD project is to apply advanced modeling approaches and associated numerical tools for a complete fundamental understanding of coupling phenomena in magnetic materials across length scales. This will be achieved through a bottom-up multiscale approach. The successful PhD candidate will learn multiscale modeling techniques based on Density Functional Theory, Molecular and Atomistic Spin dynamics, Micromagnetics and Multiphysics Finite Element modeling to improve the design, performance and efficiency of magnetic materials at different scales for different technological applications. This offers a unique opportunity to access to High-Performance Computers located at the National Supercomputing Center of Czech Republic and work in a experienced multidisciplinary team. (Dr. P. Nieves, pablo.nieves.cordones[at]vsb.cz)
Design of novel materials for thermonuclear reactors
The purpose of this work is to design novel materials for the plasma-to-coolant heat transfer in the thermonuclear fusion reactors (e.g., COMPASS experimental reactor in Prague). The expected outcome is a set of experimentally confirmed alloys (together with our team at the Institute of Plasma Physics of the Czech Academy of Science in Prague) able to withstand a critical malfunction (Loss-of-coolant Accident) - the conditions comparable to the ones in Sun's core. The student will perform the calculations on the state-of-the-art HPC clusters located at the IT4Innovation National Supercomputing Center, and closely cooperate with the experimental group in Prague. (Dr. A. P. Kadzielawa, andrzej.piotr.kadzielawa[at]vsb.cz)