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@ARTICLE{Zurhelle:903190,
      author       = {Zurhelle, Alexander F. and Stehling, Wilhelm and De Souza,
                      Roger A. and Waser, R. and Menzel, Stephan},
      title        = {{O}xygen {D}iffusion in {P}latinum {E}lectrodes: {A}
                      {M}olecular {D}ynamics {S}tudy of the {R}ole of {E}xtended
                      {D}efects},
      journal      = {Advanced materials interfaces},
      volume       = {9},
      number       = {2},
      issn         = {2196-7350},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2021-04910},
      pages        = {2101257},
      year         = {2022},
      abstract     = {Platinum serves as a model electrode in solid-state
                      electrochemistry and as the inert electrode in redox-based
                      resistive random-access memory (ReRAM) technology.
                      Experimental work has proposed that oxygen may diffuse
                      faster along platinum's extended defects, but quantitative,
                      unambiguous transport data do not exist. In this study, the
                      diffusion of oxygen atoms in crystalline platinum and along
                      its extended defects is studied as a function of temperature
                      by means of molecular dynamics (MD) simulations with the
                      ReaxFF interatomic potentials. The MD simulations indicate
                      that platinum vacancies trap oxygen atoms, inhibiting their
                      diffusion through the platinum lattice and leading to a high
                      activation enthalpy of diffusion of around 3 eV. This
                      picture of trapping is supported by static
                      density-functional-theory calculations. MD simulations of
                      selected dislocations and selected grain boundaries indicate
                      that oxygen diffusion is much faster along these extended
                      defects than through the Pt lattice at temperatures below
                      1400 K, exhibiting a much lower activation enthalpy of
                      ≈0.7 eV for all extended defects examined. Producing
                      specific electrode microstructures with controlled densities
                      and types of extended defects thus offers a new avenue to
                      improve the performance of ReRAM devices and to prevent
                      device failure.},
      cin          = {PGI-7 / JARA-FIT},
      ddc          = {600},
      cid          = {I:(DE-Juel1)PGI-7-20110106 / $I:(DE-82)080009_20140620$},
      pnm          = {5233 - Memristive Materials and Devices (POF4-523)},
      pid          = {G:(DE-HGF)POF4-5233},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000725433700001},
      doi          = {10.1002/admi.202101257},
      url          = {https://juser.fz-juelich.de/record/903190},
}