0b603a57-8762-6e08-e063-0937940a6ad2 English nonGeographicDataset non geographic dataset British Geological Survey +44 115 936 3100 Environmental Science Centre,Keyworth NOTTINGHAM NOTTINGHAMSHIRE NG12 5GG United Kingdom enquiries@bgs.ac.uk pointOfContact 2026-06-27 UK GEMINI 2.3 http://data.bgs.ac.uk/id/dataHolding/13608142 Molecular dynamic simulations of supercooled liquid iron alloys at Earth’s core conditions (NERC Grant NE/T000228/1) 2023-10-27 creation http://data.bgs.ac.uk/id/dataHolding/13608142 Ab initio and classical molecular dynamic simulations of supercooled liquid iron alloys at conditions of Earth’s core. This dataset includes molecular dynamic data of supercooled liquid iron at high temperature and pressure used to describe the phenomenon of liquid to solid nucleation. All outputs are in text form and either represent the time taken for a simulation to freeze spontaneously, or the size-frequency distribution of solid-like clusters of atoms withing supercooled liquids. In limited cases, the complete outputs and inputs are included. Due to the large volume that these occupy, most outputs are simply the histograms of size-frequency and the scripts used to perform the calculations. Large numbers of these molecular dynamic simulations were performed at each target temperature and volume (to achieve constant pressure) with the only difference being the initial trajectories of atoms. Also included are the ab initio molecular dynamic simulations used to train the embedded atom models which define the behaviour of the classical simulations. These are only included for FeSi, FeS and FeC alloys because Fe and FeO are borrowed from the studies Alfè et al., 2002 and Davies et al., 2021. This is described in Wilson et al., 2023. This data covers the conditions at the centre of the Earth for a range of supercooled temperatures. Volumes vary to maintain 360 GPa whilst temperatures range from 3800 K to 6000 K. Compositions between 100% Fe, 3% S, Si and C, and 10% O are explored. Higher concentrations of S, Si and C are not explored due to instability of the defining embedded atom models. Simulations were conducted using the VASP (Kresse and Hafner, 1993) and LAMMPS (Thompson et al., 2022) packages, using the ARCHER2 HPC system. Simulations were carried out between June 2020 and February 2023. This data was collected to understand the process of nucleation within the Earth’s liquid core, in hopes of resolving the Inner Core Nucleation Paradox. Those interested in the process of nucleation and sub-critical nuclei will find the data particularly relevant. This data was collected by Alfred Wilson-Spencer, Monica Pozzo, Dario Alfè and Chris Davies of the University of Leeds and University College London. This was a part of the NERC grant Resolving the Inner Core Nucleation Paradox (NE/T000228/1). Alfred Wilson-Spencer University of Leeds School of Earth and Environment Leeds LS2 9JL not available originator Enquiries British Geological Survey United Kingdom not available distributor Enquiries British Geological Survey United Kingdom not available pointOfContact notApplicable https://resources.bgs.ac.uk/images/geonetworkThumbs/0b603a57-8762-6e08-e063-0937940a6ad2.png Geology GEMET - INSPIRE themes, version 1.0 2008-06-01 publication Models Mineral physics BGS Thesaurus of Geosciences 2022 revision NGDC Deposited Data dataCentre NERC_DDC otherRestrictions licenceOGL Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" otherRestrictions The copyright of materials derived from the British Geological Survey's work is vested in the Natural Environment Research Council [NERC]. No part of this work may be reproduced or transmitted in any form or by any means, or stored in a retrieval system of any nature, without the prior permission of the copyright holder, via the BGS Intellectual Property Rights Manager. Use by customers of information provided by the BGS, is at the customer's own risk. In view of the disparate sources of information at BGS's disposal, including such material donated to BGS, that BGS accepts in good faith as being accurate, the Natural Environment Research Council (NERC) gives no warranty, expressed or implied, as to the quality or accuracy of the information supplied, or to the information's suitability for any use. NERC/BGS accepts no liability whatever in respect of loss, damage, injury or other occurence however caused. Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]" English geoscientificInformation 2020-06-08 2023-06-08 Text file (TXT) witheld Enquiries British Geological Survey United Kingdom not available distributor https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item183053 WWW:DOWNLOAD-1.0-http--download Data download nonGeographicDataset non geographic dataset INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology 2011 publication See the referenced specification false Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services 2010-12-08 publication See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF false Ab initio simulations performed on Archer2, using the VASP software, provide molecular dynamic data on which embedded atom models are trained. These models are run in LAMMPS as classical molecular dynamic simulations which are interrogated for solid-like clusters of atoms. In parallel, classical simulations are evolved at low temperature until they freeze, giving waiting times to freeze. The outputs of each of these are collated as histograms of cluster sizes observed and average waiting times for simulations to freeze.