% 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”.

@PHDTHESIS{Dang:279663,
      author       = {Dang, Siaufung Oliver},
      title        = {{M}odelling {T}hermodynamic {P}roperties of {I}ntercalation
                      {C}ompounds for {L}ithium {I}on {B}atteries},
      volume       = {319},
      school       = {RWTH Aachen University},
      type         = {Dr.},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2015-07545},
      isbn         = {978-3-95806-141-5},
      series       = {Schriften des Forschungszentrums Jülich Reihe Energie $\&$
                      Umwelt / Energy $\&$ Environment},
      pages        = {x, 133 S.},
      year         = {2016},
      note         = {RWTH Aachen University, Diss., 2012},
      abstract     = {DFT calculations were employed to model thermodynamic
                      properties on intercalation compounds for lithium ion
                      batteries. Two compounds were investigated: the commercially
                      available Li$_{x}$CoO$_{2}$ and the silicon based
                      Li$_{x}$Mg$_{2}$Si. The LiCoO$_{2}$ compound was modelled
                      under two aspects. Firstly, total energy calculations were
                      carried out on the two-phase region between the delithiated,
                      metallic phase and the lithiated, semiconducting phase in
                      the attempt to model the two-phase equilibrium. It was
                      possible to observe that the metallic state is energetically
                      more stable at low lithium contents agreeing with
                      experimental evidence. It was, however, not possible to map
                      the two-phase region properly, most likely due to
                      deficiencies in the applied approach usinga single Hubbard U
                      parameter on the cobalt d-orbitals. The computed average
                      intercalation voltage was derived for a series of
                      compositional segments between LiCoO$_{2}$ and
                      Li$_{0.5}$CoO$_{2}$ and demonstrate a good agreement to
                      prior DFT calculations. Secondly, isobaric heat capacities
                      were calculated within the quasi-harmonic approximation for
                      three stoichiometries of Li$_{x}$CoO$_{2}$ ranging from
                      LiCoO$_{2}$ to Li$_{0.5}$CoO$_{2}$. The results indicate a
                      good agreement withavailable experimental data when
                      accounting for the phase impurities of the sample.
                      Calculations on a boron doped compound
                      LiCo$_{11/12}$B$_{1/12}$O$_{2}$ were also done and yielded
                      results which fall into the expected range [...]},
      cin          = {IEK-2},
      cid          = {I:(DE-Juel1)IEK-2-20101013},
      pnm          = {111 - Efficient and Flexible Power Plants (POF3-111) /
                      HITEC - Helmholtz Interdisciplinary Doctoral Training in
                      Energy and Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF3-111 / G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)11},
      url          = {https://juser.fz-juelich.de/record/279663},
}