Egor Leshchenko
Thermodynamics for nanostructures formation
Lunds universitet
The main task of this project in computational thermodynamics will be to conduct research education which includes working with research but also to master graduate courses. Within this project, modelling and possibly experimental investigations leading to increased understanding of fabrication of nanostructures will be carried out. In practice this means determination of thermodynamic data of high relevance for fabrication of semiconductor nanowires paying great attention to ternary nanowires nucleating from multinary liquid alloys. Here, the emphasis will be on calculation of phase diagrams and optimization of thermodynamic data with the so called CALPHAD (CALculation of PHAse Diagrams) method. Originated from a vision of combining thermodynamic data, the CALPHAD technique has become a powerful method in a broad spectrum of applications allowing one to develop thermodynamic databases for materials systems using the available experimental and first-principles calculations on phase equilibria in a system together with crystallographic and thermochemical properties. To support the calculations, experimental measurements and ab initio calculations might be carried out. Within the project it is also expected to model growth of nanowires and possibly other nanostructures based on the assessed thermodynamic data. The expected results including phase diagrams and thermodynamic properties of selected nanomaterials systems are of particular interest. This is due to the fact that thermodynamics can set the limits of the fabrication process and can provide understanding on the stability of the final device structures. The PhD research project involves independent work but in close collaboration with other research groups at the division and within NanoLund. Collaboration with and research visits at other members of the INDEED network as well as an industrial internship are also included in this PhD student project.
