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@ARTICLE{Sun:891638,
      author       = {Sun, Mengli and Jahn, Sandro and Peng, Haibo and Zhang,
                      Xiaoyang and Wang, Tieshan and Kowalski, Piotr M.},
      title        = {{P}roperties of irradiated sodium borosilicate glasses from
                      experiment and atomistic simulations},
      journal      = {Journal of the American Ceramic Society},
      volume       = {104},
      number       = {9},
      issn         = {1551-2916},
      address      = {Westerville, Ohio},
      publisher    = {Soc.},
      reportid     = {FZJ-2021-01634},
      pages        = {4479-4491},
      year         = {2021},
      abstract     = {With a combination of atomistic modeling and experimental
                      techniques, we have investigated the structural and elastic
                      parameters of sodium borosilicate glasses, including
                      irradiation-induced changes. Both approaches show that the
                      Young's modulus depends linearly on the density of material.
                      The simulated glass density and boron speciation match also
                      the estimates by independent, elemental glass
                      composition-based models, indicating that atomistic
                      simulations could be used in validation of theoretical
                      models and experimental results. This allows us to formulate
                      Young's modulus—density relationships for investigated
                      borosilicate glasses and test the existing empirical model
                      for description of Vickers hardness of these materials. The
                      simulation of irradiation reveals a change of B[4] content
                      under irradiation. By applying a simple defects accumulation
                      procedure, we are able to correctly reproduce the measured
                      critical irradiation dose of ~0.1 dpa and provide reasonable
                      information on density change and stored internal energy.
                      With the obtained agreements between the experimental and
                      simulation results, we obtained superior insights into the
                      atomic-scale structural evolution of irradiated borosilicate
                      glasses.},
      cin          = {IEK-13 / NIC},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IEK-13-20190226 / I:(DE-Juel1)NIC-20090406},
      pnm          = {122 - Elektrochemische Energiespeicherung (POF4-122) /
                      First-principles modeling of minerals, melts and fluids at
                      high pressures and high temperatures $(hpo15_20130501)$},
      pid          = {G:(DE-HGF)POF4-122 / $G:(DE-Juel1)hpo15_20130501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000648036800001},
      doi          = {10.1111/jace.17830},
      url          = {https://juser.fz-juelich.de/record/891638},
}