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

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

doi:10.1016/j.commatsci.2016.11.017

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

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

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 language	English (US)
Pages (from-to)	249-256
Number of pages	8
Journal	Computational Materials Science
Volume	130
DOIs	https://doi.org/10.1016/j.commatsci.2016.11.017
State	Published - Apr 1 2017

All Science Journal Classification (ASJC) codes

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2016.11.017

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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.",

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AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

PY - 2017/4/1

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N2 - 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.

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

Abstract

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