463 34 7987 2 21670 document 7987 LNO_Data.zip application/zip 62a1c0f50b6b41ef1255a3eceef4827a MD5 13334206 2017-12-22 08:50:01 https://researchdata.bath.ac.uk/463/1/LNO_Data.zip 463 1 1 application/zip other en public cc_by

LNO_Data.zip

data 7988 2 21672 document 7988 MD-calculations.zip application/zip d39f2488ef5c9e91a4102cc3168062e5 MD5 345978 2017-12-22 08:53:13 https://researchdata.bath.ac.uk/463/2/MD-calculations.zip 463 2 2 application/zip other en public cc_by

MD-calculations.zip

data archive 8 disk0/00/00/04/63 2018-06-28 09:30:31 2024-07-22 09:06:16 2018-06-28 09:30:31 data_collection show Azough Feridoon ~feridoon.azough@manchester.ac.uk University of Manchester FALSE Ekren Dursun 0000-0002-9080-9094 University of Manchester FALSE Srivastava Deepanshu 0000-0001-5299-8827 University of Manchester FALSE Parker Steve S.C.Parker@bath.ac.uk 0000-0003-3804-0975 University of Bath TRUE Freer Robert 0000-0003-1100-8975 University of Manchester FALSE ProjectMember Kepaptsoglou Demie 0000-0003-0499-0470 SuperSTEM ProjectMember Baran Jakub jdb47@bath.ac.uk University of Bath Researcher Molinari Marco 0000-0001-7144-6075 University of Bath; University of Huddersfield ProjectMember Ramasse Quentin Mathieu 0000-0001-7466-2283 SuperSTEM ED0070 GE0030 dept_chem Thermoelectric oxides, crystal structure, DFT, electronic structure, STEM, EELS LNO_Data.zip contains the DigitalMicrograph images of the HRTEM (high-resolution transmission electron microscopy) component of the study. The four files provide EELS and HAADF images for 2 directions. MD-calculations.zip contains molecular dynamics configurations for use with LAMMPS. The folders X20, X50 and X90 each represent a concentration of La in Sr1-xLa2x/3TiO3. For each concentration of La, there are three folders each representing an arrangement of La: lasr, lav and rand. In each of these folders, there are 2 files needed to run LAMMPS: input.lmp and data.lmp, compressed using GZIP. This dataset contains data underlying results published in the paper "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling". It includes the images obtained from the experimental characterisation and the computer simulation datasets used to perform the molecular dynamics. 2017-12-19 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K016288/1 Energy Materials: Computational Solutions 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 All simulations were run on ARCHER (UK), on 96 processors. For each arrangement of La, the system was simulated at 500K, 700K, 900K, 1100K and 1300K. DigitalMicrograph DM3 files may be read using Gatan Microscopy Suite software, ImageJ (NIH) and EMAN2 (NCMI). The LMP files are intended for use with LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), available from Sandia National Laboratories. To re-run the simulations, in input.lmp, change "variable T equal" to the corresponding temperature in Kelvin. Once this simulation has finished, restart it by setting "variable Ep equal" and "variable Ev equal" to 0 in input.lmp, then rename new_data.lmp to data.lmp; also move flux.txt to a different location. This will restart the calculation, which is continuous as velocities will not be reset. A new flux.txt will be generated which can be appended to the previous flux.txt and analysed. en 1 10.15125/BATH-00463 https://doi.org/10.1021/acs.inorgchem.7b01584 pub open