Molecular dynamics study of the adhesion of Cu/SiO2 interfaces using a variable-charge interatomic potential

Tzu Ray Shan, Bryce D. Devine, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

The structural, adhesive, and electronic properties of Cu/α- cristobalite SiO2 interfaces with various interface terminations are investigated with molecular dynamics simulations using the charge-optimized many-body (COMB) potential. We predict that the Cu/α-cristobalite interface exhibits the largest adhesion energy for the oxygen-richest condition. The trend of the adhesion energies is consistent with that determined from density functional theory (DFT) calculations. We also investigate the properties of Cu/α-quartz SiO2 interfaces with different terminations, and show that the trend of adhesion energies is analogous to that of Cu/α-cristobalite interfaces. The adhesion energies of Cu/amorphous SiO2 interfaces with different oxygen defect densities are also investigated, and the predicted adhesion energies are compared to experimental values. In particular, it is found that the adhesion energies decrease as the number of oxygen vacancies increases. The calculated charge differences across the interfaces with COMB are also consistent with the DFT electron-density difference analysis. These results demonstrate the ability of the empirical, variable-charge COMB potential to capture the key physical aspects of heterogeneous interfaces, including predicting that the adhesion of Cu/SiO 2 interfaces increases with interfacial oxygen densities.

Original languageEnglish (US)
Article number115327
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number11
DOIs
StatePublished - Mar 24 2011

Fingerprint

Molecular dynamics
adhesion
Adhesion
molecular dynamics
Silicon Dioxide
Oxygen
Density functional theory
oxygen
energy
Quartz
Defect density
density functional theory
Oxygen vacancies
trends
Electronic properties
Interfaces (computer)
Carrier concentration
Adhesives
adhesives
quartz

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "The structural, adhesive, and electronic properties of Cu/α- cristobalite SiO2 interfaces with various interface terminations are investigated with molecular dynamics simulations using the charge-optimized many-body (COMB) potential. We predict that the Cu/α-cristobalite interface exhibits the largest adhesion energy for the oxygen-richest condition. The trend of the adhesion energies is consistent with that determined from density functional theory (DFT) calculations. We also investigate the properties of Cu/α-quartz SiO2 interfaces with different terminations, and show that the trend of adhesion energies is analogous to that of Cu/α-cristobalite interfaces. The adhesion energies of Cu/amorphous SiO2 interfaces with different oxygen defect densities are also investigated, and the predicted adhesion energies are compared to experimental values. In particular, it is found that the adhesion energies decrease as the number of oxygen vacancies increases. The calculated charge differences across the interfaces with COMB are also consistent with the DFT electron-density difference analysis. These results demonstrate the ability of the empirical, variable-charge COMB potential to capture the key physical aspects of heterogeneous interfaces, including predicting that the adhesion of Cu/SiO 2 interfaces increases with interfacial oxygen densities.",
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Molecular dynamics study of the adhesion of Cu/SiO2 interfaces using a variable-charge interatomic potential. / Shan, Tzu Ray; Devine, Bryce D.; Phillpot, Simon R.; Sinnott, Susan B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 83, No. 11, 115327, 24.03.2011.

Research output: Contribution to journalArticle

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