Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations
- Authors
- Jeon, B (Jeon, Byoungseon); Ko, C (Ko, Changhyun); van Duin, ACT (van Duin, Adri; Ramanathan, S (Ramanathan, Shr
- Issue Date
- Feb-2012
- Publisher
- ELSEVIER SCIENCE BV
- Keywords
- Reactive molecular dynamicsReaxFFVanadium oxideCompositional stability
- Citation
- SURFACE SCIENCE, v.606, no.3-4, pp 516 - 522
- Pages
- 7
- Journal Title
- SURFACE SCIENCE
- Volume
- 606
- Number
- 3-4
- Start Page
- 516
- End Page
- 522
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/147652
- DOI
- 10.1016/j.susc.2011.11.021
- ISSN
- 0039-6028
1879-2758
- Abstract
- Compositional stability of various vanadium oxides and oxide growth on vanadium surfaces have been studied using reactive molecular dynamics simulation methods. Vanadium dioxide (VO2), sesquioxide (V2O3), pentoxide (V2O5), and hexavanadium tridecaoxide (V6O13) are studied in bulk crystalline and thin film structures, investigating charge distribution and pair distribution functions of particle interactions. The stability is estimated to be pentoxide, hexavanadium tridecaoxide, sesquioxide, and dioxide respectively in decreasing order in thin film structures. we then analyze oxide growth kinetics on vanadium (100) and (110) surfaces. The oxidation rate, stoichiometry, charge distribution, and the effect of surface orientation on kinetic phenomena are noted. In the early stages of surface oxidation of our simulation configurations, sesquioxide is found to be the dominant component. The modeling and simulation results are compared with experiments where available. (C) 2011 Elsevier B.V. All rights reserved.
- Files in This Item
-
Go to Link
- Appears in
Collections - ICT융합공학부 > 응용물리전공 > 1. Journal Articles
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.