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@ARTICLE{Roy:910213,
      author       = {Roy, Shyamal and Prakash, A. and Sandfeld, S.},
      title        = {{S}intering of alumina nanoparticles: comparison of
                      interatomic potentials, molecular dynamics simulations, and
                      data analysis},
      journal      = {Modelling and simulation in materials science and
                      engineering},
      volume       = {30},
      number       = {6},
      issn         = {0965-0393},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2022-03690},
      pages        = {065009 -},
      year         = {2022},
      abstract     = {Sintering of alumina nanoparticles is of interest both from
                      the view of fundamental research as well as for industrial
                      applications. Atomistic simulations are tailor-made for
                      understanding and predicting the time- and
                      temperature-dependent sintering behaviour. However, the
                      quality and predictability of such analysis is strongly
                      dependent on the performance of the underlying interatomic
                      potentials. In this work, we investigate and benchmark four
                      empirical interatomic potentials and discuss the resulting
                      properties and drawbacks based on experimental and density
                      functional theory data from the literature. The potentials,
                      which have different origins and formulations, are then used
                      in molecular dynamics (MD) simulations to perform a
                      systematic study of the sintering process. To analyse the
                      results, we develop a number of tailored data analysis
                      approaches that are able to characterise and quantify the
                      sintering process. Subsequently, the disparities in the
                      sintering behaviour predicted by the potentials are
                      critically discussed. Finally, we conclude by providing
                      explanations for the differences in performance of the
                      potentials, together with recommendations for MD sintering
                      simulations of alumina.},
      cin          = {IAS-9},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-9-20201008},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000840970100001},
      doi          = {10.1088/1361-651X/ac8172},
      url          = {https://juser.fz-juelich.de/record/910213},
}