TY - JOUR
T1 - Adhesion and diffusion at TiN/TiO2 interfaces
T2 - A first principles study
AU - Martinez, Jackelyn
AU - Sinnott, Susan B.
AU - Phillpot, Simon R.
N1 - Funding Information:
The authors acknowledge support of this work by the National Science Foundation DMR-1005779.
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2017/4/1
Y1 - 2017/4/1
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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U2 - 10.1016/j.commatsci.2016.11.017
DO - 10.1016/j.commatsci.2016.11.017
M3 - Article
AN - SCOPUS:85012281818
SN - 0927-0256
VL - 130
SP - 249
EP - 256
JO - Computational Materials Science
JF - Computational Materials Science
ER -