Bonan Zhu^1*, Georg Schusteritsch², Ping Lu³, Judith L. MacManus-Driscoll¹, Chris J. Pickard²

1 Department of Materials Science and Metallurgy, University of Cambridge

2 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

3 Sandia National Laboratories, Albuquerque, New Mexico 87185, United States

* Corresponding authors emails: bz240@cam.ac.uk

DOI10.24435/materialscloud:2019.0025/v1 [version v1]

Publication date: May 31, 2019

How to cite this record

Bonan Zhu, Georg Schusteritsch, Ping Lu, Judith L. MacManus-Driscoll, Chris J. Pickard, Determining interface structures in vertically aligned nanocomposite films, Materials Cloud Archive 2019.0025/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0025/v1

Description

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

Files

File name	Size	Description
rss-relaxed-structures.tar.gz MD5md5:e0740d4b675c7a7ef34d0205ffc00537	112.9 MiB	Relaxed random structures from which the low energy interface configurations are discovered.
interface.aiida MD5md5:12a68a1e8c124a58eb5e8f89dd81a66a Open this AiiDA archive on renkulab.io (https://renkulab.io/)	114.8 MiB	The provenance of the CASTEP DFT calculations mentioned in the paper. AiiDA Version: 0.12.3
README.txt MD5md5:397228bfbe8b18be2465a662dd762c6c	1.3 KiB	Readme file for the random structures

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

density functional theory structure prediction solid-solid interface