Thermodynamic properties of intermetallics: Surfaces and interfaces

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Personen und Körperschaften:	Amirkhanyan, Lilit, Kortus, Jens, Leineweber, Andreas
Titel:	Thermodynamic properties of intermetallics: Surfaces and interfaces
Hochschulschriftenvermerk:	Dissertation, TU Bergakademie Freiberg, 2017
Format:	E-Book Hochschulschrift
Sprache:	Englisch
veröffentlicht:	Online-Ausg.. 2018
Schlagwörter:	Intermetallics Specific Heat Surface And Interface Energies Intermetallische Verbindungen Eisen Aluminium Silicium Dichtefunktionalformalismus Oberflächenspannung Hochschulschrift
Quelle:	Qucosa

Details
Zusammenfassung:	In this dissertation, intermetallic phases Fe2Al5, Fe5Al8, Al3FeSi2 have been studied using density functional theory (DFT). The theoretical methods allow for parameter-free predictions without any experimental input of thermodynamical data like specific heat or phase stabilities. Such information is of great interest to thermodynamical modelling. Another strength of DFT is the possibility to investigate chemical reactions as demonstrated in case of the formation of hercynite (Fe2AlO4) in a solid-state reaction of corundum (α - Al2O3) and iron. Further, the Al2O3 surface energies of various planes were investigated. In addition, interfaces, which are of experimental interest within CRC 920, were modelled: α - Al2O3 (0001) \|\| Al(111), TiO2 (rutile) \|\| MgTiO3 (geikielite) and α - Al2O3 (corundum).