Titre du document / Document title

Numerical Investigations into the Tensile Behavior of TiO₂ Nanowires : Structural Deformation, Mechanical Properties, and Size Effects

Auteur(s) / Author(s)

DAI L. ⁽¹⁾ ; SOW C. H. ^{(1 2)} ; LIM C. T. ^{(1 3 4)} ; CHEONG W. C. D. ⁽⁵⁾ ; TAN V. B. C. ^{(1 3)} ;

Affiliation(s) du ou des auteurs / Author(s) Affiliation(s)

⁽¹⁾ NUS Nanoscience & Nanotechnology Initiative, National University of Singapore, 117576 Singapore, SINGAPOUR
⁽²⁾ Department of Physics, National University of Singapore, 117576 Singapore, SINGAPOUR
⁽³⁾ Department of Mechanical Engineering, National University of Singapore, 117576 Singapore, SINGAPOUR
⁽⁴⁾ Division of Bioengineering, National University of Singapore, 117576 Singapore, SINGAPOUR
⁽⁵⁾ Institute of Materials Research and Engineering, 117602 Singapore, SINGAPOUR

Résumé / Abstract

The mechanisms governing the tensile behavior of TiO₂ nanowires were studied by molecular dynamics simulations. Nanowires below a threshold diameter of about 10 Å transformed into a completely disordered structure after thermodynamic equilibration, whereas thicker nanowires retained their crystalline core. Initial elastic tensile deformation was effected by the reconfiguration of surface atoms while larger elongations resulted in continuous cycles of Ti-O bond straightening, bond breakage, inner atomic distortion, and necking until rupture. Nanowires have much better mechanical properties than bulk TiO₂. Nanowires below the threshold diameter exhibit extraordinarily high stiffness and toughness and are more sensitive to strain rate.

Revue / Journal Title

Nano letters   ISSN 1530-6984 

Source / Source

2009, vol. 9, n^o2, pp. 576-582 [7 page(s) (article)] (38 ref.)

Langue / Language

Anglais

Editeur / Publisher

American Chemical Society, Washington, DC, ETATS-UNIS  (2001) (Revue)

Mots-clés anglais / English Keywords

Strain rate ; Titanium ; Titanium oxide ; Stiffness ; Mechanical properties ; Necking ; Distortion ; Elongation (mechanics) ; Tensile stress ; Elastic deformation ; Molecular dynamics method ; Theoretical study ; Size effect ; Strains ; Nanostructured materials ; Nanowires ; Digital simulation ;

Mots-clés français / French Keywords

6225 ; 8107B ; 8107V ; TiO2 ; Vitesse déformation ; Titane ; Oxyde de titane ; Rigidité ; Propriété mécanique ; Striction(mécanique) ; Distorsion ; Allongement mécanique ; Contrainte traction ; Déformation élastique ; Méthode dynamique moléculaire ; Etude théorique ; Effet dimensionnel ; Déformation mécanique ; Nanomatériau ; Nanofil ; Simulation numérique ;

Mots-clés espagnols / Spanish Keywords

Titanio óxido ; Rigidez ; Alargamiento (mecánico) ; Tensión traccíon ;

Localisation / Location

INIST-CNRS, Cote INIST : 27369, 35400018694951.0120