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

536 28 9583 2 27388 document 9583 STO_GB.zip application/zip 830d959dd0d0b190a29ff53ce4b685ae MD5 45956047 2018-09-06 08:51:47 https://researchdata.bath.ac.uk/536/1/STO_GB.zip 536 1 1 application/zip other en public cc_by

STO_GB.zip

data archive 8 disk0/00/00/05/36 2018-09-13 09:56:53 2024-07-17 13:54:43 2018-09-13 09:56:53 data_collection show Parker Steve S.C.Parker@bath.ac.uk 0000-0003-3804-0975 University of Bath TRUE Molinari Marco 0000-0001-7144-6075 University of Bath; University of Huddersfield FALSE Yeandel Stephen S.Yeandel@bath.ac.uk 0000-0002-6977-1677 University of Bath; Loughborough University FALSE Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study" dept_chem 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. 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. 2018-07-19 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/I03601X/1 Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K016288/1 Energy Materials: Computational Solutions 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. 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). en 1 10.15125/BATH-00536 https://doi.org/10.1039/C8NR02234H pub open