Molecular Dynamics Modeling of the Sliding Performance of an Amorphous Silica Nano-Layer—The Impact of Chosen Interatomic Potentials
The sliding behavior of an amorphous silica sample between two rigid surfaces is in the focus of the present paper. Molecular Dynamics using a classical Tersoff’s potential and a recently developed ReaxFF potential was applied for simulating sliding within a thin film corresponding to a tr...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-05-01
|
| Series: | Lubricants |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2075-4442/6/2/43 |
| _version_ | 1811187327601475584 |
|---|---|
| author | Andrey I. Dmitriev Anton Y. Nikonov Werner Österle |
| author_facet | Andrey I. Dmitriev Anton Y. Nikonov Werner Österle |
| author_sort | Andrey I. Dmitriev |
| collection | DOAJ |
| description | The sliding behavior of an amorphous silica sample between two rigid surfaces is in the focus of the present paper. Molecular Dynamics using a classical Tersoff’s potential and a recently developed ReaxFF potential was applied for simulating sliding within a thin film corresponding to a tribofilm formed from silica nanoparticles. The simulations were performed at different temperatures corresponding to moderate and severe tribological stressing conditions. Simulations with both potentials revealed the need of considering different temperatures in order to obtain a sound interpretation of experimental findings. The results show the striking differences between the two potentials not only in terms of magnitude of the resistance stress (about one order of magnitude) but also in terms of friction mechanisms. The expected smooth sliding regime under high temperature conditions was predicted by both simulations, although with Tersoff’s potential smooth sliding was obtained only at the highest temperature. On the other hand, at room temperature Tersoff-style calculations demonstrate stick-slip behavior, which corresponds qualitatively with our experimental findings. Nevertheless, comparison with a macroscopic coefficient of friction is not possible because simulated resistance stresses do not depend on the applied normal pressure. |
| first_indexed | 2024-04-11T14:00:20Z |
| format | Article |
| id | doaj.art-53e09f0e2d12456181b3a47e46444cc1 |
| institution | Directory Open Access Journal |
| issn | 2075-4442 |
| language | English |
| last_indexed | 2024-04-11T14:00:20Z |
| publishDate | 2018-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Lubricants |
| spelling | doaj.art-53e09f0e2d12456181b3a47e46444cc12022-12-22T04:20:08ZengMDPI AGLubricants2075-44422018-05-01624310.3390/lubricants6020043lubricants6020043Molecular Dynamics Modeling of the Sliding Performance of an Amorphous Silica Nano-Layer—The Impact of Chosen Interatomic PotentialsAndrey I. Dmitriev0Anton Y. Nikonov1Werner Österle2ISPMS Institute of Strength Physics and Material Science SB RAS, Akademicheskii pr. 2/4, 634021 Tomsk, RussiaISPMS Institute of Strength Physics and Material Science SB RAS, Akademicheskii pr. 2/4, 634021 Tomsk, RussiaBAM Federal Institute for Materials Research and Testing, Unter den Eichen 87, 12205 Berlin, GermanyThe sliding behavior of an amorphous silica sample between two rigid surfaces is in the focus of the present paper. Molecular Dynamics using a classical Tersoff’s potential and a recently developed ReaxFF potential was applied for simulating sliding within a thin film corresponding to a tribofilm formed from silica nanoparticles. The simulations were performed at different temperatures corresponding to moderate and severe tribological stressing conditions. Simulations with both potentials revealed the need of considering different temperatures in order to obtain a sound interpretation of experimental findings. The results show the striking differences between the two potentials not only in terms of magnitude of the resistance stress (about one order of magnitude) but also in terms of friction mechanisms. The expected smooth sliding regime under high temperature conditions was predicted by both simulations, although with Tersoff’s potential smooth sliding was obtained only at the highest temperature. On the other hand, at room temperature Tersoff-style calculations demonstrate stick-slip behavior, which corresponds qualitatively with our experimental findings. Nevertheless, comparison with a macroscopic coefficient of friction is not possible because simulated resistance stresses do not depend on the applied normal pressure.http://www.mdpi.com/2075-4442/6/2/43molecular dynamicsthin tribofilmresistance stresssliding simulationamorphous silicainteratomic potential |
| spellingShingle | Andrey I. Dmitriev Anton Y. Nikonov Werner Österle Molecular Dynamics Modeling of the Sliding Performance of an Amorphous Silica Nano-Layer—The Impact of Chosen Interatomic Potentials Lubricants molecular dynamics thin tribofilm resistance stress sliding simulation amorphous silica interatomic potential |
| title | Molecular Dynamics Modeling of the Sliding Performance of an Amorphous Silica Nano-Layer—The Impact of Chosen Interatomic Potentials |
| title_full | Molecular Dynamics Modeling of the Sliding Performance of an Amorphous Silica Nano-Layer—The Impact of Chosen Interatomic Potentials |
| title_fullStr | Molecular Dynamics Modeling of the Sliding Performance of an Amorphous Silica Nano-Layer—The Impact of Chosen Interatomic Potentials |
| title_full_unstemmed | Molecular Dynamics Modeling of the Sliding Performance of an Amorphous Silica Nano-Layer—The Impact of Chosen Interatomic Potentials |
| title_short | Molecular Dynamics Modeling of the Sliding Performance of an Amorphous Silica Nano-Layer—The Impact of Chosen Interatomic Potentials |
| title_sort | molecular dynamics modeling of the sliding performance of an amorphous silica nano layer the impact of chosen interatomic potentials |
| topic | molecular dynamics thin tribofilm resistance stress sliding simulation amorphous silica interatomic potential |
| url | http://www.mdpi.com/2075-4442/6/2/43 |
| work_keys_str_mv | AT andreyidmitriev moleculardynamicsmodelingoftheslidingperformanceofanamorphoussilicananolayertheimpactofchoseninteratomicpotentials AT antonynikonov moleculardynamicsmodelingoftheslidingperformanceofanamorphoussilicananolayertheimpactofchoseninteratomicpotentials AT wernerosterle moleculardynamicsmodelingoftheslidingperformanceofanamorphoussilicananolayertheimpactofchoseninteratomicpotentials |