Presentation Details
Anisotropic surface and bulk stresses in transition metal oxide nanoparticles and their impact on diffusion
Thursday, 12 Oct 2017; 17:20 - 17:40 in room 7.01
In Session:
CS02: Fluid Mechanics
Thursday, 12 Oct 2017; 16:00 - 18:00 in room 7.01
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1st and presenting Author
Peter Stein
Institute of Materials Science
Technical University of Darmstadt
Darmstadt, Germany
Institute of Materials Science
Technical University of Darmstadt
Darmstadt, Germany
2nd Author
Ashkan Moradabadi
Institute of Chemistry and Biochemistry
FU Berlin
Berlin, Germany
Institute of Chemistry and Biochemistry
FU Berlin
Berlin, Germany
3rd Author
Manuel Diehm
Institute of Materials Science, Materials Modelling Division
Technical University of Darmstadt
Darmstadt, Germany
Institute of Materials Science, Materials Modelling Division
Technical University of Darmstadt
Darmstadt, Germany
4th Author
Bai-Xiang Xu
Institute of Materials Science, Mechanics of Functional Materials Division
Technical University of Darmstadt
Darmstadt, Germany
Institute of Materials Science, Mechanics of Functional Materials Division
Technical University of Darmstadt
Darmstadt, Germany
5th Author
Karsten Albe
Institute of Materials Science, Materials Modelling Division
Technical University of Darmstadt
Darmstadt, Germany
Institute of Materials Science, Materials Modelling Division
Technical University of Darmstadt
Darmstadt, Germany
Micro Abstract:
We analyze the impact of surface stress on the strain distributions within a LiCoO$_2$ nanoparticle. Based on Ref. [1], we incorporate anisotropic surface stress into linear-elastic continuum models. Parameters are determined through ab-initio simulations. We compute the impact of the elastic fields on the formation and migration barriers of Li vacancies and discuss the intercalation behavior of nanostructured LiCoO$_2$.
[1] D. Gross et al., Int. J. Mater. Res. 102(6):743-747 (2011)