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@ARTICLE{Ji:863098,
      author       = {Ji, Yaqi and Marks, Nigel A. and Bosbach, Dirk and
                      Kowalski, Piotr M.},
      title        = {{E}lastic and thermal parameters of
                      lanthanide-orthophosphate ({L}n{PO}4) ceramics from
                      atomistic simulations},
      journal      = {Journal of the European Ceramic Society},
      volume       = {39},
      number       = {14},
      issn         = {0955-2219},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2019-03212},
      pages        = {4264-4274},
      year         = {2019},
      abstract     = {We performed extensive and accurate atomistic simulations
                      of elastic and heat transport properties of series of
                      rare-earth orthophosphate ceramics LnPO4 (Ln = La, …,
                      Lu and Y) in monazite and xenotime structures. The results
                      show clear trends in the elastic moduli along the
                      lanthanide-series, which complement the existing
                      experimental data on these materials. We found that the
                      thermal conductivities of xenotimes are about two times
                      larger than those of monazite, which is in agreement with
                      the experimental measurements and explained by sizes of the
                      primitive cells. Large sets of data allowed assessment of
                      the validity of Slack's model as well as accuracy of
                      molecular dynamics simulations of heat flow for prediction
                      of thermal conductivity. Last, but not least, the separation
                      of the intrinsic and extrinsic contribution to the measured
                      thermal diffusivities allowed for a detailed analysis of the
                      phonon mean free paths in the considered materials.},
      cin          = {IEK-6 / JARA-HPC},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / $I:(DE-82)080012_20140620$},
      pnm          = {161 - Nuclear Waste Management (POF3-161) / Atomistic
                      modeling of radionuclide-bearing materials for safe
                      management of high level nuclear waste. $(jiek61_20181101)$},
      pid          = {G:(DE-HGF)POF3-161 / $G:(DE-Juel1)jiek61_20181101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000476965000040},
      doi          = {10.1016/j.jeurceramsoc.2019.05.038},
      url          = {https://juser.fz-juelich.de/record/863098},
}