- AutorIn
- Olga Matthies
- Titel
- Topological analysis of the cd → β-Sn phase transition of group 14 elements
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa-232747
- Datum der Einreichung
- 24.10.2017
- Datum der Verteidigung
- 19.12.2017
- Abstract (EN)
- 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.
- Freie Schlagwörter (DE)
- Quantenchemische Topologie, Bindungstheorie, Elemente der 14. Gruppe, Phasenübergänge
- Freie Schlagwörter (EN)
- Quantum Chemical Topology, Bond theory, Group 14 elements, Phase transitions
- Klassifikation (DDC)
- 540
- Klassifikation (RVK)
- VE 5657
- GutachterIn
- Prof. Dr. Juri Grin
- Prof. Dr. Gotthard Seifert
- BetreuerIn
- Prof. Dr. Juri Grin
- Dr. Miroslav Kohout
- Den akademischen Grad verleihende / prüfende Institution
- Technische Universität Dresden, Dresden
- Förder- / Projektangaben
- URN Qucosa
- urn:nbn:de:bsz:14-qucosa-232747
- Veröffentlichungsdatum Qucosa
- 31.01.2018
- Dokumenttyp
- Dissertation
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis