A charge optimized many-body (comb) potential for titanium and titania

Yu Ting Cheng, Tzu Ray Shan, Tao Liang, Rakesh K. Behera, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

This work proposes an empirical, variable charge potential for Ti and TiO2 systems based on the charge-optimized many-body (COMB) potential framework. The parameters of the potential function are fit to the structural and mechanical properties of the Ti hcp phase, the TiO2 rutile phase, and the energetics of polymorphs of both Ti and TiO2. The relative stabilities of TiO2 rutile surfaces are predicted and compared to the results of density functional theory (DFT) and empirical potential calculations. The transferability of the developed potential is demonstrated by determining the adsorption energy of Cu clusters of various sizes on the rutile TiO2(1 1 0) surface using molecular dynamics simulations. The results indicate that the adsorption energy is dependent on the number of Cu-Cu bonds and Cu-O bonds formed at the Cu/TiO2 interface. The adsorption energies of Cu clusters on the reduced and oxidized TiO2(1 1 0) surfaces are also investigated, and the COMB potential predicts enhanced bonding between Cu clusters and the oxidized surface, which is consistent with both experimental observations and the results of DFT calculations for other transition metals (Au and Ag) on this oxidized surface.

Original languageEnglish (US)
Article number315007
JournalJournal of Physics Condensed Matter
Volume26
Issue number31
DOIs
StatePublished - Aug 6 2014

Fingerprint

Titanium
titanium
rutile
Adsorption
Density functional theory
adsorption
density functional theory
Polymorphism
Transition metals
Molecular dynamics
Structural properties
titanium dioxide
energy
Mechanical properties
transition metals
mechanical properties
molecular dynamics
Computer simulation
simulation

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Cheng, Yu Ting ; Shan, Tzu Ray ; Liang, Tao ; Behera, Rakesh K. ; Phillpot, Simon R. ; Sinnott, Susan B. / A charge optimized many-body (comb) potential for titanium and titania. In: Journal of Physics Condensed Matter. 2014 ; Vol. 26, No. 31.
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A charge optimized many-body (comb) potential for titanium and titania. / Cheng, Yu Ting; Shan, Tzu Ray; Liang, Tao; Behera, Rakesh K.; Phillpot, Simon R.; Sinnott, Susan B.

In: Journal of Physics Condensed Matter, Vol. 26, No. 31, 315007, 06.08.2014.

Research output: Contribution to journalArticle

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