Determining interface structures in vertically aligned nanocomposite films
- Department of Materials Science and Metallurgy, University of Cambridge
- Department of Materials Science and Metallurgy, University of Cambridge & Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba, Sendai, 980-8577, Japan
- Sandia National Laboratories, Albuquerque, New Mexico 87185, United States
DOI10.24435/materialscloud:2019.0025/v1 (version v1, submitted on 31 May 2019)
How to cite this entry
Bonan Zhu, Georg Schusteritsch, Ping Lu, Judith L. MacManus-Driscoll, Chris J. Pickard, Determining interface structures in vertically aligned nanocomposite films, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0025/v1.
Vertically aligned nanocomposites (VANs) films have self-assembled pillar-matrix nanostructures. Owing to their large area-to-volume ratios, interfaces in VAN films are expected to play key roles in inducing functional properties, but our understanding is hindered by limited knowledge about their structures. Motivated by the lack of definitive explanation for the experimentally-found enhanced ionic conductivity in Sm-doped-CeO2/SrTiO3 VAN films, we determine the structure at vertical interfaces using random structure searching and explore how it can affect ionic conduction. This record contains the candidate structures and provenance of the DFT validation calculations. Previously unknown interface structures are found, with lower energy than that of an optimized hand-built model. We find a strongly distorted oxygen sub-lattice which gives a complex landscape of vacancy energies. The cation lattice remains similar to the bulk phase but has a localized strain field. The excess energy of the interface is similar to that of high angle grain boundaries in SrTiO3.
Materials Cloud sections using this data
|112.9 MiB||Relaxed random structures from which the low energy interface configurations are discovered.|
|114.8 MiB||The provenance of the CASTEP DFT calculations mentioned in the paper.
AiiDA Version: 0.12.3
|1.3 KiB||Readme file for the random structures|
31 May 2019 [This version]