Input and output files from first-principles calculations to compute the lattice thermal conductivity, elastic properties, and phase stability of various lower mantle minerals. Spreadsheets of processing and final results. Article pre-prints.

The data is a first digital release of the UK legacy geothermal catalogue of temperature measurements, thermal conductivity measurements and heat flow calculations. The geothermal catalogue comprises data contained in numerous historic technical reports from the 1977-1991 Geothermal Energy Programme, delivered by BGS and funded by the then UK Department of Energy and the European Commission. This release contains 11,821 data points derived from 743 sites. This first digital release contains data that has been: spatially located, an identified data source, intellectual property rights (IPR) checked and assessed for release under version 3 of the Open Government Licence (OGL). There are known limitations on the dataset, including that the data is provided as it was listed in the UK legacy geothermal catalogue. Validation of the IPR and copyright status of some of the incorporated datasets was challenging and a take down policy is in operation. Further details can be found in the accompanying report https://nora.nerc.ac.uk/id/eprint/537202

This dataset contains VASP runs performed on ARCHER to calculate the electrical and thermal conductivities of pure iron and iron alloys at Earth's core conditions using density functional theory with the Kubo-Greenwood formulation. Data are available for both the solid and the liquid phase characterising the inner and outer core respectively. Also included in the dataset the runs for computing the lattice contribution to the electrical resistivity of magnetic bcc iron at ambient pressure and two low temperatures and for computing the melting curve of fcc nickel. These data were also used for the modelling of the geodynamo and the thermal history of the Earth, to calculate the transport properties for silicon-oxygen-iron mixtures and to confirm the saturation of electrical resistivity of solid iron at Earth’s core conditions. The results from this dataset showed that both conductivities are much larger than previously thought with important implications for the geodynamo and the thermal history of the Earth, benefitting the geodynamo community. The results of our research have been recently confirmed by new experimental results obtained at Earth's core conditions. Further details can be found in Alfè et al. (2012); Pozzo et al. (2012, 2013a, 2013b, 2014, 2016); Gubbins et al. (2015); Davies et al. (2015). NERC Grant is NE/H02462X/1.