Multi-Scale Modelling of Low Index Rutile TiO2 Surfaces with a Tight-Binding Variable-Charge Model and Ab Initio Calculations

Robert Tétot; A. Hallil; Emilie Amzallag; Sylvain Landron

doi:10.4028/www.scientific.net/MSF.675-677.937

Paper Titles

Finite Element Simulation of Vacuum Hot Bulge Forming of Titanium Alloy Cylindrical Workpiece
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Simulation of Discrete Dislocation Statics and Dynamics of Magnesium Foam
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Modeling of the Influence of Initial Grain Sizes on Dynamic Recrystallization Using a Cellular Automaton Model
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Multi-Scale Modelling of Low Index Rutile TiO₂ Surfaces with a Tight-Binding Variable-Charge Model and Ab Initio Calculations
p.937

Simulation Study on Horizontal Continuous Casting of Round Copper Billet with Electromagnetic Stirring
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Atomistic Simulation of Deformation Behavior at a Crack Tip in Magnesium Single Crystal
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HomeMaterials Science ForumMaterials Science Forum Vols. 675-677Multi-Scale Modelling of Low Index Rutile TiO2...

Multi-Scale Modelling of Low Index Rutile TiO₂ Surfaces with a Tight-Binding Variable-Charge Model and Ab Initio Calculations

Abstract:

Developing large scale modelling of oxide surfaces as well as of interfaces formed upon various deposits (oxide, metal, nanoclusters) is of great importance to get prediction on functional material properties under different conditions and in interpreting experiments. We recently developed a new variable-charge model in which the covalent energy is described in the framework of the second-moment approximation of the tight-binding scheme. This model is applied here to the study of the low index rutile TiO2 surfaces. The surface energies, the atomic relaxations and the charge transfer at the (110), (100) and (001) surfaces are calculated and the results compared well, for the first time, with DFT calculations, performed both with GGA and hybrid B3LYP functional.

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Materials Science Forum (Volumes 675-677)

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937-940

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https://doi.org/10.4028/www.scientific.net/MSF.675-677.937

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Online since:

February 2011

Authors:

Robert Tétot, A. Hallil, Emilie Amzallag, Sylvain Landron

Keywords:

Ab Initio Calculation, Tight-Binding Scheme, TiO₂ Surfaces, Variable-Charge Models

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