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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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Detalles Bibliográficos
Autores principales:	Bhattacharya, Somesh Kr., Sahara, Ryoji, Ueda, Kyosuke, Narushima, Takayuki
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Taylor & Francis 2017
Materias:	Engineering and Structural materials
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5738634/ https://www.ncbi.nlm.nih.gov/pubmed/29296126 http://dx.doi.org/10.1080/14686996.2017.1403273

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