Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study
We present our ab initio molecular dynamics (MD) study of the effect of Si on the oxidation of α-Ti(0 0 0 1) surfaces. We varied the Si concentration in the first layer of the surface from 0 to 25 at.% and the oxygen coverage (θ) on the surface was varied up to 1 monolayer (ML). The MD was performed...
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2017-12-01
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| Series: | Science and Technology of Advanced Materials |
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| Online Access: | http://dx.doi.org/10.1080/14686996.2017.1403273 |
| _version_ | 1818696115677036544 |
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| author | Somesh Kr. Bhattacharya Ryoji Sahara Kyosuke Ueda Takayuki Narushima |
| author_facet | Somesh Kr. Bhattacharya Ryoji Sahara Kyosuke Ueda Takayuki Narushima |
| author_sort | Somesh Kr. Bhattacharya |
| collection | DOAJ |
| description | We present our ab initio molecular dynamics (MD) study of the effect of Si on the oxidation of α-Ti(0 0 0 1) surfaces. We varied the Si concentration in the first layer of the surface from 0 to 25 at.% and the oxygen coverage (θ) on the surface was varied up to 1 monolayer (ML). The MD was performed at 300, 600 and 973 K. For θ = 0.5 ML, oxygen penetration into the slab was not observed after 16 ps of MD at 973 K while for θ > 0.5 ML, oxygen penetration into the Ti slab was observed even at 300 K. From Bader charge analysis, we confirmed the formation of the oxide layer on the surface of the Ti slab. At higher temperatures, the Si atoms diffused from the first layer to the interior of the slab, while the Ti atoms moved from second layer to the first layer. The pair correlation function shows the formation of a disordered Ti-O network during the initial stage of oxidation. Si was found to have a strong influence on the penetration of oxygen in the Ti slab at high temperatures. |
| first_indexed | 2024-12-17T13:56:14Z |
| format | Article |
| id | doaj.art-329c0fa4ee0a4456a87d84181f973ed7 |
| institution | Directory Open Access Journal |
| issn | 1468-6996 1878-5514 |
| language | English |
| last_indexed | 2024-12-17T13:56:14Z |
| publishDate | 2017-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Science and Technology of Advanced Materials |
| spelling | doaj.art-329c0fa4ee0a4456a87d84181f973ed72022-12-21T21:45:53ZengTaylor & Francis GroupScience and Technology of Advanced Materials1468-69961878-55142017-12-01181998100410.1080/14686996.2017.14032731403273Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics studySomesh Kr. Bhattacharya0Ryoji Sahara1Kyosuke Ueda2Takayuki Narushima3National Institute for Materials ScienceNational Institute for Materials ScienceTohoku UniversityTohoku UniversityWe present our ab initio molecular dynamics (MD) study of the effect of Si on the oxidation of α-Ti(0 0 0 1) surfaces. We varied the Si concentration in the first layer of the surface from 0 to 25 at.% and the oxygen coverage (θ) on the surface was varied up to 1 monolayer (ML). The MD was performed at 300, 600 and 973 K. For θ = 0.5 ML, oxygen penetration into the slab was not observed after 16 ps of MD at 973 K while for θ > 0.5 ML, oxygen penetration into the Ti slab was observed even at 300 K. From Bader charge analysis, we confirmed the formation of the oxide layer on the surface of the Ti slab. At higher temperatures, the Si atoms diffused from the first layer to the interior of the slab, while the Ti atoms moved from second layer to the first layer. The pair correlation function shows the formation of a disordered Ti-O network during the initial stage of oxidation. Si was found to have a strong influence on the penetration of oxygen in the Ti slab at high temperatures.http://dx.doi.org/10.1080/14686996.2017.1403273Ti alloyssurfacesoxidationmolecular dynamics |
| spellingShingle | Somesh Kr. Bhattacharya Ryoji Sahara Kyosuke Ueda Takayuki Narushima Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study Science and Technology of Advanced Materials Ti alloys surfaces oxidation molecular dynamics |
| title | Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study |
| title_full | Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study |
| title_fullStr | Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study |
| title_full_unstemmed | Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study |
| title_short | Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: ab initio molecular dynamics study |
| title_sort | effect of si on the oxidation reaction of α ti 0 0 0 1 surface ab initio molecular dynamics study |
| topic | Ti alloys surfaces oxidation molecular dynamics |
| url | http://dx.doi.org/10.1080/14686996.2017.1403273 |
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