To understand the mechanism of a pressure-induced structural phase transition, it is important to know which bonding changes lead to the stabilization of the new structure. A useful approach in this regard is the quantum chemical topology, which provides a large variety of indicators for the characterization of interatomic interactions.
In this work, a number of topological indicators are used to analyze the bonding changes during the pressure-induced phase transition from the cubic diamond (cd) to the β-Sn-type structure of the elements of the 14th group of the periodic table. The ability of these indicators to reflect the presence of the cd → β-Sn transition in experiment for Si, Ge and Sn and its absence for carbon is investigated. Furthermore, the effect of pressure on the interatomic interactions in the cd- and β-Sn-type structures is examined.
It is observed that the energy change along the cd → β-Sn transformation pathway correlates with the evolution of certain parameters of the electron density and the electron localizability indicator (ELI-D). Accordingly, criteria of structural stability were formulated based on characteristics of interatomic interactions. These results can serve as guidelines for the investigation of other solid-state phase transformations by the topological methods.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa.de:bsz:14-qucosa-232747 |
| Date | 31 January 2018 |
| Creators | Matthies, Olga |
| Contributors | Technische Universität Dresden, Fakultät Mathematik und Naturwissenschaften, Prof. Dr. Juri Grin, Dr. Miroslav Kohout, Prof. Dr. Juri Grin, Prof. Dr. Gotthard Seifert |
| Publisher | Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | doc-type:doctoralThesis |
| Format | application/pdf |
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