Supporting data for modelling of sulfur vapours

Supporting data for modelling of sulfur vapours

In the accompanying research paper, a model is developed for the sulfur gas, which consists of a mixture of different clusters of sulfur atoms ("allotropes"). The purpose of the model is to express the chemical driving force for reactions between sulfur and other materials such as metals; this has a complex relationship with temperature and pressure. As "reproducible research", this dataset includes the raw data from quantum chemistry calculations on the clusters which were included in the model. This can be used with open-source code developed by the same researchers in order to reproduce all the graphs in the research paper. Other researchers may choose to use this data to explore the sensitivity of the model to possible changes and errors, or use it as a starting point for their own study. Developers of quantum chemistry code may be interested in using these results to compare the performance of some of the methods used, which would help them to develop improved methods.

Supporting information for equilibrium modelling of sulfur vapours. Includes calculated frequencies, structure from evolutionary algorithm study and raw output from ab initio vibrational calculations.

Keywords:
thermodynamics, DFT, density functional theory, sulfur, evolutionary algorithm, global structure search, USPEX

Cite this dataset as:
Jackson, A., Tiana, D., Walsh, A., 2015. Supporting data for modelling of sulfur vapours. figshare. https://doi.org/10.6084/m9.figshare.1566812.

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Creators

Adam J Jackson
University of Bath

Davide Tiana
EPFL, Switzerland

Aron Walsh
University of Bath

Documentation

Data collection method:

A range of structures is generated using the evolutionary algorithm implemented in the USPEX code, with energies evaluated using density functional theory. Raw data is provided from vibrational calculations with the FHI-aims quantum chemistry code, using LDA, PBEsol, B3LYP and PBE0 exchange-correlation functionals. Details are given in the accompanying academic paper, which is Open Access.

Data processing and preparation activities:

This is raw data. Processing from this data was carried out using custom code, which is Open Source and available from https://github.com/WMD-Bath/sulfur-model or http://dx.doi.org/10.5281/zenodo.28536

Funders

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

Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1

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

Materials Chemistry High End Computing Consortium
EP/L000202

Seventh Framework Programme (FP7)
https://doi.org/10.13039/501100004963

Hybrid Semiconductors: Design Principles and Material Applications
277757

Publication details

Publication date: 2015
by: figshare

Version: 1

DOI: https://doi.org/10.6084/m9.figshare.1566812

URL for this record: https://researchdata.bath.ac.uk/id/eprint/157

Contact information

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

Contact person: Aron Walsh

Departments:

Faculty of Science
Chemistry