A charge optimized many-body potential for titanium nitride (TiN)

Y. T. Cheng, T. Liang, J. A. Martinez, S. R. Phillpot, S. B. Sinnott

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

This work presents a new empirical, variable charge potential for TiN systems in the charge-optimized many-body potential framework. The potential parameters were determined by fitting them to experimental data for the enthalpy of formation, lattice parameters, and elastic constants of rocksalt structured TiN. The potential does a good job of describing the fundamental physical properties (defect formation and surface energies) of TiN relative to the predictions of first-principles calculations. This potential is used in classical molecular dynamics simulations to examine the interface of fcc-Ti(0 0 1)/TiN(0 0 1) and to characterize the adsorption of oxygen atoms and molecules on the TiN(0 0 1) surface. The results indicate that the potential is well suited to model TiN thin films and to explore the chemistry associated with their oxidation.

Original languageEnglish (US)
Article number265004
JournalJournal of Physics Condensed Matter
Volume26
Issue number26
DOIs
StatePublished - Jul 2 2014

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Titanium nitride
titanium nitrides
Elastic constants
energy of formation
Interfacial energy
Interfaces (computer)
Lattice constants
surface energy
Molecular dynamics
titanium nitride
Enthalpy
oxygen atoms
lattice parameters
elastic properties
Physical properties
physical properties
enthalpy
chemistry
Oxygen
molecular dynamics

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Cheng, Y. T. ; Liang, T. ; Martinez, J. A. ; Phillpot, S. R. ; Sinnott, S. B. / A charge optimized many-body potential for titanium nitride (TiN). In: Journal of Physics Condensed Matter. 2014 ; Vol. 26, No. 26.
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A charge optimized many-body potential for titanium nitride (TiN). / Cheng, Y. T.; Liang, T.; Martinez, J. A.; Phillpot, S. R.; Sinnott, S. B.

In: Journal of Physics Condensed Matter, Vol. 26, No. 26, 265004, 02.07.2014.

Research output: Contribution to journalArticle

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AU - Cheng, Y. T.

AU - Liang, T.

AU - Martinez, J. A.

AU - Phillpot, S. R.

AU - Sinnott, S. B.

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AB - This work presents a new empirical, variable charge potential for TiN systems in the charge-optimized many-body potential framework. The potential parameters were determined by fitting them to experimental data for the enthalpy of formation, lattice parameters, and elastic constants of rocksalt structured TiN. The potential does a good job of describing the fundamental physical properties (defect formation and surface energies) of TiN relative to the predictions of first-principles calculations. This potential is used in classical molecular dynamics simulations to examine the interface of fcc-Ti(0 0 1)/TiN(0 0 1) and to characterize the adsorption of oxygen atoms and molecules on the TiN(0 0 1) surface. The results indicate that the potential is well suited to model TiN thin films and to explore the chemistry associated with their oxidation.

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