Theoretical intensive: including introduction to crystallography and quantum mechanical modeling of materials, machine learning in materials science, thermoelectric physics, introduction to examples of predicted thermoelectric materials

Learning outcomes – knowledge on the following topics:

• Theoretical studies of the composition and process of obtaining thermoelectric materials
• Modern databases on materials and their properties
• Computational design of thermoelectric materials
• Analysis of digital modeling results
• Research design

For whom?

Specialists from enterprises developing and producing thermoelectric materials, teachers of higher education institutions, employees of scientific organizations, graduate students, students.

Knowledge level is adjustable

Duration:

72,5 hours

Including 54 lecture hours and 18,5 hours of self-study

Research work in the lab: a project on a topic determined by the client.

Students will be prepared to carry out professional activities in the field of modeling crystal structures of new thermoelectric materials, ensuring the maximum value of thermoelectric figure of merit and the maximum service life of thermoelectric generator modules.

Learning outcomes — skills which allow to:

• Choose research methods in accordance with the research objectives;
• Draw conclusions about the values of the composition of base materials, doping levels and other variable parameters of the process of obtaining TEM based on the results of the analysis of scientific and technical sources of information;
• Search the Materials project, OQMD, AFLOW databases in accordance with the research objectives;
• Carry out quantum chemical modeling in VASP software to optimize TEM crystal structures;
• Calculate ZT parameters in AICON software;
• Use the SISSO algorithm to train a predictive model (based on the results of DFT calculations) to predict new thermoelectric materials;
• Visualize calculation results in VESTA, OVITO, MagicPlot, Origin, Lobster, Phonopy software;
• Calculate thermal expansion in the quasi-harmonic approximation using VASP software;
• Draw up reporting documentation on scientific research.

For whom?

Specialists from enterprises developing and producing thermoelectric materials, teachers of higher education institutions, employees of scientific organizations, graduate students, students

Entrance requirement: higher education in the field of materials science

Duration:

200 hours

Including 70 hours of seminars, 40 hours of self-study and 90 hours of practical work