Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study"

Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study"

Datasets for computer simulations of tilt grain boundaries in SrTiO3, used for lattice dynamics and molecular dynamics calculations. These calculations were used in the paper, "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures: A Computational Study," to demonstrate how nanoscale structural features may be identified that can facilitate thermal transport in technologically important nanostructured materials such as SrTiO3.

Cite this dataset as:
Parker, S., Molinari, M., Yeandel, S., 2018. Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study". University of Bath Research Data Archive. https://doi.org/10.15125/BATH-00536.

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Data

STO_GB.zip
application/zip (45MB)
Creative Commons: Attribution 4.0

Creators

Steve Parker
University of Bath

Marco Molinari
University of Bath; University of Huddersfield

Stephen Yeandel
University of Bath; Loughborough University

Documentation

Data collection method:

Details of the methodology may be found in the 'Computational methods' section of the associated paper, and in the readme.txt files included in the dataset.

Technical details and requirements:

The following software was used in processing the data: LAMPPS (https://lammps.sandia.gov/); PHONOPY (https://atztogo.github.io/phonopy/); METADISE (https://doi.org/10.1039/FT9969200433).

Additional information:

The phonopy directory contains the three structures to run through the simulation code: PHONOPY was used for the lattice dynamics calculations. The thermal_conductivity directory contains a series of folders giving the data for the molecular dynamics calculations using LAMMPS.

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Materials Chemistry High End Computing Consortium
EP/L000202/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation
EP/I03601X/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Energy Materials: Computational Solutions
EP/K016288/1

Publication details

Publication date: 19 July 2018
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00536

URL for this record: https://researchdata.bath.ac.uk/id/eprint/536

Related articles

Yeandel, S. R., Molinari, M. and Parker, S. C., 2018. The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study. Nanoscale, 10(31), pp.15010-15022. Available from: https://doi.org/10.1039/C8NR02234H.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Steve Parker

Departments:

Faculty of Science
Chemistry