Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations

Tao Liang, Michael Ashton, Kamal Choudhary, Difan Zhang, Alexandre F. Fonseca, Benjamin C. Revard, Richard G. Hennig, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Titanium carbide is used as a primary component in coating materials, thin films for electronic devices, and composites. Here, the structure of coherent and semicoherent interfaces formed between close-packed TiC (111) and Ti (0001) is investigated in classical molecular dynamics simulations. The forces on the atoms in the simulations are determined using a newly developed TiC potential under the framework of the third-generation charge optimized many-body (COMB3) suite of potentials. The work of adhesion energies for the coherent interfaces is calculated and compared with the predictions of density functional theory calculations. In the case of relaxed semicoherent interfaces, a two-dimensional (2D) misfit dislocation network is predicted to form that separates the interface into different regions in which the positions of the atoms are similar to the positions at the corresponding coherent interfaces. After the interface is annealed at an elevated temperature, the climb of edge dislocations is activated which modifies the 2D misfit dislocation network and increases the work of adhesion. These findings can be used as inputs for sequential larger simulation models to understand and predict the macroscopic properties of TiC/Ti interfaces.

Original languageEnglish (US)
Pages (from-to)12530-12538
Number of pages9
JournalJournal of Physical Chemistry C
Volume120
Issue number23
DOIs
StatePublished - Jun 16 2016

Fingerprint

Dislocations (crystals)
Interfaces (computer)
Molecular dynamics
Adhesion
molecular dynamics
Atoms
Edge dislocations
Titanium carbide
Computer simulation
Density functional theory
simulation
Thin films
Coatings
Composite materials
adhesion
titanium carbides
edge dislocations
Temperature
atoms
density functional theory

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Liang, T., Ashton, M., Choudhary, K., Zhang, D., Fonseca, A. F., Revard, B. C., ... Sinnott, S. B. (2016). Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations. Journal of Physical Chemistry C, 120(23), 12530-12538. https://doi.org/10.1021/acs.jpcc.6b02763
Liang, Tao ; Ashton, Michael ; Choudhary, Kamal ; Zhang, Difan ; Fonseca, Alexandre F. ; Revard, Benjamin C. ; Hennig, Richard G. ; Phillpot, Simon R. ; Sinnott, Susan B. / Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations. In: Journal of Physical Chemistry C. 2016 ; Vol. 120, No. 23. pp. 12530-12538.
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Liang, T, Ashton, M, Choudhary, K, Zhang, D, Fonseca, AF, Revard, BC, Hennig, RG, Phillpot, SR & Sinnott, SB 2016, 'Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations', Journal of Physical Chemistry C, vol. 120, no. 23, pp. 12530-12538. https://doi.org/10.1021/acs.jpcc.6b02763

Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations. / Liang, Tao; Ashton, Michael; Choudhary, Kamal; Zhang, Difan; Fonseca, Alexandre F.; Revard, Benjamin C.; Hennig, Richard G.; Phillpot, Simon R.; Sinnott, Susan B.

In: Journal of Physical Chemistry C, Vol. 120, No. 23, 16.06.2016, p. 12530-12538.

Research output: Contribution to journalArticle

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AU - Revard, Benjamin C.

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AU - Phillpot, Simon R.

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Liang T, Ashton M, Choudhary K, Zhang D, Fonseca AF, Revard BC et al. Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations. Journal of Physical Chemistry C. 2016 Jun 16;120(23):12530-12538. https://doi.org/10.1021/acs.jpcc.6b02763