This dataset contains VASP runs performed on several supercomputing services (ARCHER, Monsoon, Thomas and Grace in the UK; Eos in the USA) to calculate the chemical potentials of liquid iron mixtures and solid ferropericlase at Earth's core conditions using density functional theory. Data are available for the chemical potentials of iron in MgFeO and oxygen in liquid FeSiO. These data were used to calculate the partitioning of oxygen between ferropericlase and Earth's liquid core and to analyse the chemical boundary layer above the CMB. The present grant also supported work regarding the homogeneous solid nucleation in iron and iron-oxygen mixtures at Earth's core conditions when dealing with the core paradox. Classical nucleation theory data and results from VASP runs and classical molecular dynamics runs performed on ARCHER and Eos (Oak Ridge, USA) are also included in the uploaded dataset. In addition, the present grant also supported research on the dynamics and evolution of the Earth's core, together with a study confirming the saturation of electrical resistivity of solid iron at Earth’s core conditions (these data were uploaded as part of a previous NERC Grant, NE/H02462X/1). Further details can be found in Davies, Pozzo and Alfe’ (2018, in press); Davies et al. (2018); Pozzo and Alfe’ (2016); Davies et al. (2015).

The two-phase modeling of water between liquid iron and silicate melt at 50 and 135 gigapascals (corresponding to 3500 and 4200 kelvin) was performed by using ab initio molecular dynamics implemented in the Vienna Ab Initio Simulation Package.

PROJECT DETAILS ONLY - NO DATA. Olivine, the major component of the Earth's upper mantle, is known to contain water in the form of H defects. These defects have a significant effect on the physical and chemical properties of minerals. If we are to correctly interpret seismic data from the upper mantle, and to constrain models of its petrologic and geochemical evolution, then we must have information on the energies and mechanisms of water solubility in olivine, and its effects on physical properties. The aim of this project is to use computer simulation methods to predict the nature of H defects in olivine, their mobility, and their effects on elasticity as a function of pressure, and to use this information to better constrain models of dynamic behaviour of the Earth's upper mantle.

This dataset contains VASP runs performed on several supercomputing services (Monsoon and ARCHER, and their successors Monsoon2 and ARCHER2) to calculate the chemical potentials of potassium in liquid iron mixtures and in liquid and solid silicate mixtures, and their distribution in the Earth’s core using density functional theory. Data are available for the chemical potentials of potassium and various other elements in iron and silicate liquid mixtures. These data were used to calculate chemical equilibrium between liquid iron alloys and Earth’s mantle materials. The present grant also supported work regarding the Si composition and thermal history of Earth’s liquid core. Results from VASP runs are also included in the uploaded dataset.

This dataset contains numerical simulations of bottom-heated, top-heavy double-diffusive convection in a rotating spherical shell. These models are designed to investigate convective dynamics in planetary interiors, with a particular focus on processes occurring near the top of Earth’s outer core [1]. The simulations span a range of thermal and compositional forcings, enabling the study of how lower-mantle heterogeneities influence core convection. The dataset provides: 1. Simulation state files (final states and time-averaged states) in NetCDF format. Due to the large size of full state outputs, only these two files are included. 2. Time-series outputs of key dynamical variables. 3. Post-processed diagnostic quantities, including spatial and temporal averages, kinetic energy budgets, forces relevant to double-diffusive dynamics [2]. 4. Diagnostic quantities to assess possible thermally and/or compositionally stratified layers near the core–mantle boundary. All simulations were produced using the Leeds Spherical Dynamo Code [3] and run on the ARCHER2 high-performance computing system. References: [1] https://doi.org/10.48550/arXiv.2507.03538 [2] https://doi.org/10.1017/jfm.2025.259 [3] https://github.com/Leeds-Spherical-Dynamo/leeds-spherical-dynamo

This collection includes the elastic calculations of the hcp-Fe-Si-S-C alloy system. NERC grant NE/M015181/1 - Pre melting in iron and iron alloys: ab initio calculations and high P-T experiments on iron, iron alloys and other materials

PROJECT DETAILS ONLY - NO DATA. This proposal seeks to test the hypothesis that a mantle hotspot was responsible for generating boninite magmas in the Izu - Bonin - Mariana (IBM) arc during the middle Eocene. Reconstruction of the plate configuration at that time places the nascent IBM arc close to the location of the present Manus Basin, where a high 3He/4He hotspot has been identified through helium isotope data and tomographic imaging. This project will deliver: 3He/4He data for middle Eocene boninites to resolve the hotspot-present or hotspot-absent models for initiation of the IBM arc. Pb and O isotope ratios and U and Th concentration data to aid in constraining subduction and crustal contamination in the petrogenesis of these rocks. A framework for investigating Archean tectonics and volcanic massive sulphide deposits.

PROJECT DETAILS ONLY - NO DATA. Multi anvil presses (MAPS) are used worldwide for high p/t work. The 'Walker cell' has made maps more accessible for earth sciences research. A Walker cell is installed at Daresbury allowing X-ray diffraction data to be obtained at high p/t simultaneously. Its 'inventor', Prof D. Walker, is visiting Daresbury and Manchester for 1 year from October, 1997, and he is working with the PI's in developing the equipment so that higher p will be attainable, with better controlled and calibrated t. In situ experiments will provide data on the molar volumes of garnets and CO2 as a function of p and t. The results will improve thermodynamic databases allowing relevant mantle mineral reactions to be calculated more robustly.

PROJECT DETAILS ONLY - NO DATA. The freshest available Archaean (3.5 and 2.7 ga) and young komatiites, including very fresh Belingwe olivine with melt inclusions and newly collected Barberton rock with fresh olivine, will be used to investigate melt water content, temperature of eruption, and oxygen isotope systematics. The results will be used to model the tectonic setting of the komatiites and secular evolution of the mantle

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.