Adhesion and diffusion at TiN/TiO2 interfaces: A first principles study

Jackelyn Martinez, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

This work uses density functional theory (DFT) calculations to analyze the energetics and stability of TiN/TiO2 interfaces. Specifically, the work of adhesion and migration energy barriers for oxygen diffusion through the interface are calculated for multiple interface geometries and terminations. It is found that the stability of defect free interfaces is controlled by the work of adhesion because the migration energy barriers for oxygen across the interface are high in all cases. It is also found that the TiN termination significantly affects the work of adhesion.

Original languageEnglish (US)
Pages (from-to)249-256
Number of pages8
JournalComputational Materials Science
Volume130
DOIs
StatePublished - Apr 1 2017

Fingerprint

TiO2
First-principles
Adhesion
adhesion
Energy barriers
Oxygen
Termination
Migration
Density functional theory
oxygen
Defects
Energy
Density Functional
Geometry
density functional theory
energy
defects
geometry

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

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Adhesion and diffusion at TiN/TiO2 interfaces : A first principles study. / Martinez, Jackelyn; Sinnott, Susan B.; Phillpot, Simon R.

In: Computational Materials Science, Vol. 130, 01.04.2017, p. 249-256.

Research output: Contribution to journalArticle

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AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

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AB - This work uses density functional theory (DFT) calculations to analyze the energetics and stability of TiN/TiO2 interfaces. Specifically, the work of adhesion and migration energy barriers for oxygen diffusion through the interface are calculated for multiple interface geometries and terminations. It is found that the stability of defect free interfaces is controlled by the work of adhesion because the migration energy barriers for oxygen across the interface are high in all cases. It is also found that the TiN termination significantly affects the work of adhesion.

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