DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4
The study of the metal oxides is a rapidly developing area of research. Below a theoretical method based on the density functional theory, common in studying ceramics, is briefly presented. Application of the theory to the surface and the bulk properties of alumina and magnetite are presented. Rela...
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| Format: | Article |
| Language: | English |
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Gdańsk University of Technology
2004-10-01
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| Series: | TASK Quarterly |
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| Online Access: | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2162 |
| _version_ | 1818241389869137920 |
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| author | ZBIGNIEW ŁODZIANA |
| author_facet | ZBIGNIEW ŁODZIANA |
| author_sort | ZBIGNIEW ŁODZIANA |
| collection | DOAJ |
| description |
The study of the metal oxides is a rapidly developing area of research. Below a theoretical method based on the density functional theory, common in studying ceramics, is briefly presented. Application of the theory to the surface and the bulk properties of alumina and magnetite are presented. Relaxation mechanism of two different surfaces of alumina and the (100) surface of Fe3O4 are shown. The mutual stability of the α and θ phases of Al2O3 is calculated.
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| first_indexed | 2024-12-12T13:28:34Z |
| format | Article |
| id | doaj.art-52b62d2b90544405920da7071aef53d9 |
| institution | Directory Open Access Journal |
| issn | 1428-6394 |
| language | English |
| last_indexed | 2024-12-12T13:28:34Z |
| publishDate | 2004-10-01 |
| publisher | Gdańsk University of Technology |
| record_format | Article |
| series | TASK Quarterly |
| spelling | doaj.art-52b62d2b90544405920da7071aef53d92022-12-22T00:23:07ZengGdańsk University of TechnologyTASK Quarterly1428-63942004-10-0184DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4ZBIGNIEW ŁODZIANA0Polish Academy of Sciences, Institute of Nuclear Physics The study of the metal oxides is a rapidly developing area of research. Below a theoretical method based on the density functional theory, common in studying ceramics, is briefly presented. Application of the theory to the surface and the bulk properties of alumina and magnetite are presented. Relaxation mechanism of two different surfaces of alumina and the (100) surface of Fe3O4 are shown. The mutual stability of the α and θ phases of Al2O3 is calculated. https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2162density functional theorymetal oxidesaluminamagnetite |
| spellingShingle | ZBIGNIEW ŁODZIANA DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4 TASK Quarterly density functional theory metal oxides alumina magnetite |
| title | DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4 |
| title_full | DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4 |
| title_fullStr | DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4 |
| title_full_unstemmed | DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4 |
| title_short | DENSITY FUNCTIONAL SIMULATION OF METAL OXIDES: Al2O3 AND Fe3O4 |
| title_sort | density functional simulation of metal oxides al2o3 and fe3o4 |
| topic | density functional theory metal oxides alumina magnetite |
| url | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2162 |
| work_keys_str_mv | AT zbigniewłodziana densityfunctionalsimulationofmetaloxidesal2o3andfe3o4 |