% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Moradabadi:878028,
      author       = {Moradabadi, Ashkan and Kaghazchi, Payam},
      title        = {{E}ffect of lattice and dopant–induced strain on the
                      conductivity of solid electrolytes: application of the
                      elastic dipole method},
      journal      = {Materialia},
      volume       = {9},
      issn         = {2589-1529},
      address      = {Amsterdam},
      publisher    = {Elsevier},
      reportid     = {FZJ-2020-02584},
      pages        = {100607},
      year         = {2020},
      abstract     = {Here, we studied the possibility of applying the elastic
                      dipole method (EDM) to predict the response of defect
                      formation and migration energy to an external strain field
                      (ϵij) in Al-doped cubic Li6.25Al0.25La3Zr2O12 (Al-LLZO) and
                      Li10GeP2S12 (LGPS). It is shown that EDM can quantitatively
                      provide accurate values for Li-defect formation energy as a
                      function of ϵij. EDM can also predict, qualitatively, how
                      the migration barrier varies with ϵij. In both Al-LLZO and
                      LGPS systems, the formation energy of Li vacancy decreases
                      (increases) by applying a tensile (compressive) strain,
                      which is because the lattice parameters tend to expand by
                      formation of a Li vacancy. An opposite behavior is found for
                      the formation energy of interstitial Li. Furthermore, we
                      found that a compressive strain decreases the diffusion
                      barrier in Al-LLZO, while it increases it in LGPS. The
                      lowering of migration barrier in Al-LLZO is in spite of
                      contraction of bottleneck width of Li diffusion in this
                      system. This finding is in line with a recent experimental
                      study. Analysis of EDM results shows that the lowering
                      (rising) in the migration barrier of Li in Al-LLZO (LGPS)
                      under a compressive strain is due to tendency of the system
                      to contract (expand) Li–O (Li–S) bond lengths in the
                      transition states where Li ions are at the bottlenecks of
                      diffusion pathways. We finally show that the result of Li
                      migration barrier as a function of strain in a non-doped
                      solid electrolyte can be used to predict the global effect
                      of substitution/doping on the conductivity of that system.},
      cin          = {IEK-1},
      cid          = {I:(DE-Juel1)IEK-1-20101013},
      pnm          = {113 - Methods and Concepts for Material Development
                      (POF3-113)},
      pid          = {G:(DE-HGF)POF3-113},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000537621200031},
      doi          = {10.1016/j.mtla.2020.100607},
      url          = {https://juser.fz-juelich.de/record/878028},
}