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@ARTICLE{Akola:906558,
      author       = {Akola, Jaakko and Konstantinou, Konstantinos and Jones, R.
                      O.},
      title        = {{D}ensity functional simulations of a conductive bridging
                      random access memory cell: {A}g filament formation in
                      amorphous {G}e{S} 2},
      journal      = {Physical review materials},
      volume       = {6},
      number       = {3},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2022-01518},
      pages        = {035001},
      year         = {2022},
      abstract     = {Density functional/molecular dynamics simulations have been
                      performed to shed light on the drift of Ag atoms in an
                      amorphous GeS2 solid-state electrolyte between Ag and Pt
                      electrodes in the presence of a finite electric field. The
                      system models a conductive bridging random access memory
                      device, where the electric field induces the formation of
                      conductive filaments across the chalcogenide. Simulations of
                      a 1019-atom structure under an external electrostatic
                      potential of 0.20 eV/Å at 480 and 680 K show significant
                      atomic diffusion within 500 ps. Ag migration and the
                      formation of percolating filaments occur in both cases.
                      Three simulations for a smaller model (472 atoms) confirm
                      the formation of percolating Ag strings. Significantly
                      reduced mobility of Ag cations at 380 K means that Ag
                      migration to the Pt electrode did not occur within 1 ns. The
                      electronic structure analysis of selected snapshots shows
                      that dissolved Ag atoms become markedly cationic, which
                      changes when Ag clusters form at the Pt electrode. The
                      electrolyte does not conduct, despite percolating
                      single-atom Ag wire segments. Sulfur becomes anionic during
                      the migration as a result of Ag-S bonding, and the effect is
                      most pronounced near the active electrode. The formation of
                      conductive filaments requires a percolating network of Ag
                      clusters to grow from the Pt interface, and the weakest link
                      of this network is at the Ag electrode.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000768409200004},
      doi          = {10.1103/PhysRevMaterials.6.035001},
      url          = {https://juser.fz-juelich.de/record/906558},
}