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A Density-functional Study of Nitrogen and Oxygen Mobility in Fluorite-type Tantalum Oxynitrides

In: High Performance Computing in Science and Engineering '08

Author

Listed:
  • Holger Wolff

    (RWTH Aachen University, Institut für Anorganische Chemie)

  • Bernhard Eck

    (RWTH Aachen University, Institut für Anorganische Chemie)

  • Richard Dronskowski

    (RWTH Aachen University, Institut für Anorganische Chemie)

Abstract

Summary In this contribution we present results of our theoretical studies of nitrogen mobility in solid M–Ta–O–N systems. Periodic supercell calculations at density-functional level have been performed to investigate the local structure of N-doped oxynitrides and the anion-diffusion mechanisms. The migration pathways and activation barriers were calculated using the nudged elastic band method with the climbing-image enhancement. We show that the defect migration is mainly caused by the diffusion of oxygen anions. The activation energy can be lowered by increasing the defect concentration, and it is, to a large extent, depending on the dopant size.

Suggested Citation

  • Holger Wolff & Bernhard Eck & Richard Dronskowski, 2009. "A Density-functional Study of Nitrogen and Oxygen Mobility in Fluorite-type Tantalum Oxynitrides," Springer Books, in: Wolfgang E. Nagel & Dietmar B. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '08, pages 109-117, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-88303-6_9
    DOI: 10.1007/978-3-540-88303-6_9
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