Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations
Oxidation results in the formation of an oxide film whose properties and structure can be tailored by controlling the oxidation conditions. Reactive molecular dynamics simulations were performed to study thermal oxidation of polycrystalline Al substrates as a function of O<sub>2</sub> de...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-09-01
|
| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/13/9/1376 |
| _version_ | 1797580649801973760 |
|---|---|
| author | Marcela E. Trybula Arkadiusz Żydek Pavel A. Korzhvayi Joanna Wojewoda-Budka |
| author_facet | Marcela E. Trybula Arkadiusz Żydek Pavel A. Korzhvayi Joanna Wojewoda-Budka |
| author_sort | Marcela E. Trybula |
| collection | DOAJ |
| description | Oxidation results in the formation of an oxide film whose properties and structure can be tailored by controlling the oxidation conditions. Reactive molecular dynamics simulations were performed to study thermal oxidation of polycrystalline Al substrates as a function of O<sub>2</sub> density and temperature. The structural, chemical, and topological aspects of polycrystalline Al (poly-Al) substrates and oxide films formed upon oxidation were studied. The studies were supported by surface topography and morphology analyses before and after oxidation. An analysis of Al–O atomic pair distribution showed the development of long-range order in the oxide films grown upon exposure to low-density (0.005 g/cm<sup>3</sup>) and high-density (0.05 g/cm<sup>3</sup>) O<sub>2</sub> gas. The long-range order was more apparent for the high-density environment, as the oxide films formed in low-density O<sub>2</sub> gas did not fully cover the poly-Al surface. The dominance of over-coordinated polyhedral units in a tightly packed structure was indicative of medium- and long-range atomic order in the oxide films. The two-phase structure of the oxide was found in the films, with a crystalline phase at the metal/oxide interface and an amorphous phase at the oxide/O<sub>2</sub> interface. The combination with topological analyses supported the conclusions of the chemical analysis and enabled us to capture an amorphous-to-crystalline phase transformation in the oxide films with increasing oxygen density and temperature. An important effect of Al surface roughness before oxidation on the behavior of the metal/oxide interface and on the oxide film structure was observed. |
| first_indexed | 2024-03-10T22:52:55Z |
| format | Article |
| id | doaj.art-16e7cbe479d743c4bc55d016cf24cef0 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T22:52:55Z |
| publishDate | 2023-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-16e7cbe479d743c4bc55d016cf24cef02023-11-19T10:09:49ZengMDPI AGCrystals2073-43522023-09-01139137610.3390/cryst13091376Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics SimulationsMarcela E. Trybula0Arkadiusz Żydek1Pavel A. Korzhvayi2Joanna Wojewoda-Budka3Institute of Metallurgy and Materials Science, Polish Academy of Sciences, Reymonta 25, 30-059 Krakow, PolandInstitute of Metallurgy and Materials Science, Polish Academy of Sciences, Reymonta 25, 30-059 Krakow, PolandDepartment of Materials Science and Engineering, KTH Royal Institute of Technology, S-100 44 Stockholm, SwedenInstitute of Metallurgy and Materials Science, Polish Academy of Sciences, Reymonta 25, 30-059 Krakow, PolandOxidation results in the formation of an oxide film whose properties and structure can be tailored by controlling the oxidation conditions. Reactive molecular dynamics simulations were performed to study thermal oxidation of polycrystalline Al substrates as a function of O<sub>2</sub> density and temperature. The structural, chemical, and topological aspects of polycrystalline Al (poly-Al) substrates and oxide films formed upon oxidation were studied. The studies were supported by surface topography and morphology analyses before and after oxidation. An analysis of Al–O atomic pair distribution showed the development of long-range order in the oxide films grown upon exposure to low-density (0.005 g/cm<sup>3</sup>) and high-density (0.05 g/cm<sup>3</sup>) O<sub>2</sub> gas. The long-range order was more apparent for the high-density environment, as the oxide films formed in low-density O<sub>2</sub> gas did not fully cover the poly-Al surface. The dominance of over-coordinated polyhedral units in a tightly packed structure was indicative of medium- and long-range atomic order in the oxide films. The two-phase structure of the oxide was found in the films, with a crystalline phase at the metal/oxide interface and an amorphous phase at the oxide/O<sub>2</sub> interface. The combination with topological analyses supported the conclusions of the chemical analysis and enabled us to capture an amorphous-to-crystalline phase transformation in the oxide films with increasing oxygen density and temperature. An important effect of Al surface roughness before oxidation on the behavior of the metal/oxide interface and on the oxide film structure was observed.https://www.mdpi.com/2073-4352/13/9/1376ReaxFF molecular dynamicsoxidationpolycrystalline AlstructureVoronoi analysissurface topography |
| spellingShingle | Marcela E. Trybula Arkadiusz Żydek Pavel A. Korzhvayi Joanna Wojewoda-Budka Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations Crystals ReaxFF molecular dynamics oxidation polycrystalline Al structure Voronoi analysis surface topography |
| title | Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations |
| title_full | Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations |
| title_fullStr | Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations |
| title_full_unstemmed | Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations |
| title_short | Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations |
| title_sort | atomic level description of chemical topological and surface morphology aspects of oxide film grown on polycrystalline aluminum during thermal oxidation reactive molecular dynamics simulations |
| topic | ReaxFF molecular dynamics oxidation polycrystalline Al structure Voronoi analysis surface topography |
| url | https://www.mdpi.com/2073-4352/13/9/1376 |
| work_keys_str_mv | AT marcelaetrybula atomicleveldescriptionofchemicaltopologicalandsurfacemorphologyaspectsofoxidefilmgrownonpolycrystallinealuminumduringthermaloxidationreactivemoleculardynamicssimulations AT arkadiuszzydek atomicleveldescriptionofchemicaltopologicalandsurfacemorphologyaspectsofoxidefilmgrownonpolycrystallinealuminumduringthermaloxidationreactivemoleculardynamicssimulations AT pavelakorzhvayi atomicleveldescriptionofchemicaltopologicalandsurfacemorphologyaspectsofoxidefilmgrownonpolycrystallinealuminumduringthermaloxidationreactivemoleculardynamicssimulations AT joannawojewodabudka atomicleveldescriptionofchemicaltopologicalandsurfacemorphologyaspectsofoxidefilmgrownonpolycrystallinealuminumduringthermaloxidationreactivemoleculardynamicssimulations |