Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling"

Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling"

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.

Keywords:
Thermoelectric oxides, crystal structure, DFT, electronic structure, STEM, EELS
Subjects:
Energy
Materials sciences

Cite this dataset as:
Azough, F., Ekren, D., Srivastava, D., Parker, S., Freer, R., 2017. Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling". University of Bath. https://doi.org/10.15125/BATH-00463.

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Data

LNO_Data.zip
application/zip (13MB)
Creative Commons: Attribution 4.0

MD-calculations.zip
application/zip (345kB)
Creative Commons: Attribution 4.0

Creators

Feridoon Azough
University of Manchester

Dursun Ekren
University of Manchester

Deepanshu Srivastava
University of Manchester

Steve Parker
University of Bath

Robert Freer
University of Manchester

Contributors

Demie Kepaptsoglou
Project Member
SuperSTEM Laboratory

Jakub Baran
Project Member
University of Bath

Marco Molinari
Researcher
University of Bath; University of Huddersfield

Quentin Mathieu Ramasse
Project Member
SuperSTEM Laboratory

University of Bath
Rights Holder

Documentation

Data collection method:

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.

Technical details and requirements:

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.

Additional information:

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.

Funders

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

Energy Materials: Computational Solutions
EP/K016288/1

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

Publication details

Publication date: 19 December 2017
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00463

URL for this record: https://researchdata.bath.ac.uk/id/eprint/463

Related articles

Kepaptsoglou, D., Baran, J. D., Azough, F., Ekren, D., Srivastava, D., Molinari, M., Parker, S. C., Ramasse, Q. M. and Freer, R., 2017. Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling. Inorganic Chemistry, 57(1), pp.45-55. Available from: https://doi.org/10.1021/acs.inorgchem.7b01584.

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