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.

Open source modeling code, with which all data were generated: https://github.com/kuangdai/AxiSEM-3D This code was primarily developed within the NERC-funded project, and used for a at least 10 publications over the past two years: [1] Wolf, Long, Leng, Nissen-Meyer. Sensitivity of SK(K)S and ScS phases to heterogeneous anisotropy in the lowermost mantle from global wavefield simulations, 2021. GJI, 228, 366–386, https://doi.org/10.1093/gji/ggab347 [2] Krier, Thorne, Leng, Nissen-Meyer: A compositional component to the Samoa ultralow-velocity zone revealed through 2- and 3-D waveform modeling of SKS and SKKS differential travel-times and amplitudes, Journal of Geophysical Research. doi:10.1029/2021JB021897 [3] Thorne, M. S., Leng, K., Pachhai, S., Rost, S., Wicks, J., & Nissen-Meyer, T. (2021). The most parsimonious ultralow-velocity zone distribution from highly anomalous SPdKS waveforms. Geochemistry, Geophysics, Geosystems, 22, e2020GC009467. https://doi.org/10.1029/2020GC009467 [4] Haindl, Leng, Nissen-Meyer, 2021. A 3D Complexity-Adaptive Approach to Explore Sparsity in Visco-Elastic Wave Propagation, Geophysics, doi.org/10.1190/geo2020-0490.1 [5] Tesoniero, Leng, Long, Nissen-Meyer. Full wave sensitivity of SK(K)S phases to arbitrary anisotropy in the upper and lower mantle, Geophysical Journal International, 222, 412–435, https://doi.org/10.1093/gji/ggaa171 [6] Thorne, M.S.; Pachhai, S.; Leng, K.; Wicks, J.K.; Nissen-Meyer, T, 2020. New Candidate Ultralow-Velocity Zone Locations from Highly Anomalous SPdKS Waveforms. Minerals 2020, 10, 211. [7] Fernando, Leng, Nissen-Meyer, 2020. Oceanic high-frequency global seismic wave propagation with realistic bathymetry, Geophysical Journal International, 222, 1178–1194, https://doi.org/10.1093/gji/ggaa248 [8] Leng, Korenaga, Nissen-Meyer, 2020. Three-dimensional scattering of elastic waves by small-scale heterogeneities in the Earth’s mantle, Geophysical Journal International, 223, 1, 502–525, https://doi.org/10.1093/gji/ggaa331 [9] Szenicer, Leng, Nissen-Meyer, 2020. A complexity-driven framework for waveform tomography with discrete adjoints, Geophysical Journal International, https://doi.org/10.1093/gji/ggaa349 [10] Leng, Nissen-Meyer, van Driel, Hosseini, Al-Attar, 2019. AxiSEM3D: broad-band seismic wavefields in 3-D global earth models with undulating discontinuities, Geophysical J Int., 217, 2125–2146 Each of publications is based on the code mentioned above, and metadata for running the simulations of the papers are given therein, in a reproducible manner.

Synthetic seismic waveforms computed using the spectral element method for 1-D and 3-D Earth models for a variety of scenarios of structures in the deep Earth's interior.

High precision electron-probe analysis of olivine compositions from a set of ocean island basalts. Accompanied by thin section scans and QEMSCAN (Quantitative Evaluation of Minerals by SCANning) compositional maps.

PROJECT DETAILS ONLY - NO DATA. Knowing the age of diamonds is critical to understanding their formation and likely distribution in the mantle. Re-Os isotope analyses of synergetic sulphide inclusions allows dating of individual diamonds by isochron and model age methods. This method will be applied to a suite of well-characterised Siberian diamond inclusions from several different kimberlite pipes. We will aim to determine the ages of eclogite-suite and periodite-suite diamonds, which may provide clues as to their different modes of origin. Shrimp ii Pb-Pb isotope and S-isotopic measurements will further constrain the age and origin of the sulphides and hence the diamonds. N-aggregation studies on the host diamonds will independently assess mantle residence times. We will examine absolute age differences between cores and rims of diamonds by laser cutting fragments of diamonds with multiple inclusions.

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.

Data files have .dat extension and can be opened with Notepad or any basic text editor software. Each file contains details of sample name, dimensions (length and diameter). All deformed samples were pre-prepared cylinders of synthetic neighbourite. Each file contains 11 data column as follows: Time (hours); Time (secs); CP (V); Vol (V); Force(V); Temp (V); Disp(V); Euro disp (mm); Furn T (mV); PoreP (mV); Furnace Power where V= Volts, mV= millivolts. The Calibration sheet (specific to the apparatus used) uploaded together with the data files is required to convert V and mV raw data into values of stress, strain, strain rate, confining pressure and temperature.

The dataset contains the outputs from 3D spherical incompressible mantle convection models. Included outputs, such as visualisation files (to use with open-source software ParaView), allow to analyse the links between the thermal evolution of the mantle and the preservation of geochemical heterogeneity. The data is linked to the manuscript titled "Geodynamic Controls on Mantle Differentiation and Preservation of Long-Term Geochemical Heterogeneity: Focus on the Primitive Undegassed Mantle”. The dataset gathers outputs to produce the figures of the article and post-processing scripts. It also includes the necessary input files and executables needed to reproduce the geodynamic simulations. More details in the README.md file.

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.

Included video files are visualisations of the temporal evolution of the following 3D spherical mantle convection models: 05_depltd, 03_depltd, 07_depltd, 1_22_visc, 3_22_visc, no_lid_visc, 10_lid_visc, lT_init, hT_init Each video file shows the temporal evolution of thermal anomalies (compared to layer average) and of Primitive Particle Concentration (PPC, i.e. the fraction of primitive undegassed particles to the total number of paticles owned by each grid node). Video files can be opened using open-source multimedia softwares such as VLC or QuickTime Player. These files are supplementary video files for manuscript titled "Geodynamic Controls on Mantle Differentiation and Preservation of Long-Term Geochemical Heterogeneity: Focus on the Primitive Undegassed Mantle”.