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000279663 0247_ $$2ISSN$$a1866-1793
000279663 020__ $$a978-3-95806-141-5
000279663 037__ $$aFZJ-2015-07545
000279663 041__ $$aEnglish
000279663 1001_ $$0P:(DE-Juel1)145653$$aDang, Siaufung Oliver$$b0$$eCorresponding author$$gmale$$ufzj
000279663 245__ $$aModelling Thermodynamic Properties of Intercalation Compounds for Lithium Ion Batteries$$f- 2015-11-30
000279663 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2016
000279663 300__ $$ax, 133 S.
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000279663 3367_ $$2BibTeX$$aPHDTHESIS
000279663 3367_ $$02$$2EndNote$$aThesis
000279663 3367_ $$0PUB:(DE-HGF)11$$2PUB:(DE-HGF)$$aDissertation / PhD Thesis$$bphd$$mphd$$s1466669889_30012
000279663 3367_ $$2DRIVER$$adoctoralThesis
000279663 4900_ $$aSchriften des Forschungszentrums Jülich Reihe Energie & Umwelt / Energy & Environment$$v319
000279663 502__ $$aRWTH Aachen University, Diss., 2012$$bDr.$$cRWTH Aachen University$$d2012
000279663 520__ $$aDFT calculations were employed to model thermodynamic properties on intercalation compounds for lithium ion batteries. Two compounds were investigated: the commercially available Li$_{x}$CoO$_{2}$ and the silicon based Li$_{x}$Mg$_{2}$Si. The LiCoO$_{2}$ compound was modelled under two aspects. Firstly, total energy calculations were carried out on the two-phase region between the delithiated, metallic phase and the lithiated, semiconducting phase in the attempt to model the two-phase equilibrium. It was possible to observe that the metallic state is energetically more stable at low lithium contents agreeing with experimental evidence. It was, however, not possible to map the two-phase region properly, most likely due to deficiencies in the applied approach usinga single Hubbard U parameter on the cobalt d-orbitals. The computed average intercalation voltage was derived for a series of compositional segments between LiCoO$_{2}$ and Li$_{0.5}$CoO$_{2}$ and demonstrate a good agreement to prior DFT calculations. Secondly, isobaric heat capacities were calculated within the quasi-harmonic approximation for three stoichiometries of Li$_{x}$CoO$_{2}$ ranging from LiCoO$_{2}$ to Li$_{0.5}$CoO$_{2}$. The results indicate a good agreement withavailable experimental data when accounting for the phase impurities of the sample. Calculations on a boron doped compound LiCo$_{11/12}$B$_{1/12}$O$_{2}$ were also done and yielded results which fall into the expected range [...]
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000279663 536__ $$0G:(DE-Juel1)HITEC-20170406$$aHITEC - Helmholtz Interdisciplinary Doctoral Training in Energy and Climate Research (HITEC) (HITEC-20170406)$$cHITEC-20170406$$x1
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000279663 9141_ $$y2015
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