TY - JOUR
T1 - First principles study of oxidation of Si-segregated α-Ti(0001) surfaces
AU - Bhattacharya, Somesh Kr
AU - Sahara, Ryoji
AU - Kitashima, Tomonori
AU - Ueda, Kyosuke
AU - Narushima, Takayuki
N1 - Funding Information:
SKB and RS are grateful to Professor Kaoru Ohno for fruitful discussion. This work was supported by the Council for Science, Technology and Innovation (CSTI), Cross-ministerial Strategic Innovation Promotion Program (SIP), “Process Innovation for Super Heat-resistant Metals (PRISM)” (Funding agency: JST). The calculations were performed on the high-performance computing facilities of the National Institute for Material Science (NIMS), Tsukuba and Institute for Materials Research (IMR), Tohoku University, Sendai.
Publisher Copyright:
© 2017 The Japan Society of Applied Physics.
PY - 2017/12
Y1 - 2017/12
N2 - The oxidation of the α-Ti(0001) surface was studied using the density functional theory. To enhance the oxidation resistance, we substituted Ti atoms with Si atoms on the Ti(0001) surface. We observed that Si prefers to segregate at the surface layer of Ti(0001) compared with other subsurface layers. The Si solubility on the Ti(0001) surface, based on the segregation energy, was found to be much larger than the corresponding bulk solubility. Si segregation was found to reduce the binding between the oxygen atom and the Ti(0001) surface and hinder the diffusion of oxygen atoms into the slab. The dissociation of the oxygen molecule on the clean and Si-segregated surfaces of Ti was found to be barrierless. Overall, the Si segregation on the Ti(0001) surface was found to hinder the dissolution of oxygen in Ti.
AB - The oxidation of the α-Ti(0001) surface was studied using the density functional theory. To enhance the oxidation resistance, we substituted Ti atoms with Si atoms on the Ti(0001) surface. We observed that Si prefers to segregate at the surface layer of Ti(0001) compared with other subsurface layers. The Si solubility on the Ti(0001) surface, based on the segregation energy, was found to be much larger than the corresponding bulk solubility. Si segregation was found to reduce the binding between the oxygen atom and the Ti(0001) surface and hinder the diffusion of oxygen atoms into the slab. The dissociation of the oxygen molecule on the clean and Si-segregated surfaces of Ti was found to be barrierless. Overall, the Si segregation on the Ti(0001) surface was found to hinder the dissolution of oxygen in Ti.
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U2 - 10.7567/JJAP.56.125701
DO - 10.7567/JJAP.56.125701
M3 - Article
AN - SCOPUS:85038409714
SN - 0021-4922
VL - 56
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
IS - 12
M1 - 125701
ER -