{"id":{"repo_id":"qucosa-diss","oai_identifier":"oai:qucosa:de:qucosa:31501"},"canonical_url":"https://search.dev.ndltd.org/etd/qucosa-diss/oai:qucosa:de:qucosa:31501","repository":{"repo_id":"qucosa-diss","name":"QUCOSA","base_url":"http://www.qucosa.de/oai/"},"display":{"title":"Thermodynamic properties of intermetallics","abstract":"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).","abstract_html":"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).","abstract_has_math":false,"creators":["Amirkhanyan, Lilit"],"institution":"TU Bergakademie Freiberg","degree_name":null,"degree_level":"thesis.doctoral","degree_discipline":null,"degree_department":null,"school":null,"contributors":["Kortus, Jens","Leineweber, Andreas"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2017,"date_issued":"2017-12-12","date_published":"2017-12-12","updated_at":"2026-07-24T03:56:21Z","subjects":["Intermetallics","specific heat","surface and interface energies"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":null,"outbound_label":null,"outbound_source":null},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kortus, Jens","Leineweber, Andreas"]},{"key":"dc:creator","label":"Author","values":["Amirkhanyan, Lilit"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:publisher","label":"Institution","values":["Technische Universität Bergakademie Freiberg"]},{"key":"dc:type","label":"Dc Type","values":["doctoralThesis"]},{"key":"thesis:degree_level","label":"Degree Level","values":["thesis.doctoral"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["TU Bergakademie Freiberg"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Intermetallics","specific heat","surface and interface energies"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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)."]},{"key":"dc:title","label":"Title","values":["Thermodynamic properties of intermetallics"]}]}],"canonical_facts":{"dc:contributor":["Kortus, Jens","Leineweber, Andreas"],"dc:creator":["Amirkhanyan, Lilit"],"dc:description.abstract":["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)."],"dc:publisher":["Technische Universität Bergakademie Freiberg"],"dc:subject":["Intermetallics","specific heat","surface and interface energies"],"dc:title":["Thermodynamic properties of intermetallics"],"dc:type":["doctoralThesis"],"thesis:degree_level":["thesis.doctoral"],"thesis:institution_name":["TU Bergakademie Freiberg"]},"updated_at":"2026-07-24T03:56:21Z"}