Molecular dynamic simulations of supercooled liquid iron alloys at Earth’s core conditions (NERC Grant NE/T000228/1)

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).

Date (Creation): 2023-10-27

Citation identifier: http://data.bgs.ac.uk/id/dataHolding/13608142

Point of contact

Organisation name	Individual name	Electronic mail address	Role
University of Leeds	Alfred Wilson-Spencer	not available	Originator
British Geological Survey	Enquiries	not available	Distributor
British Geological Survey	Enquiries	not available	Point of contact

Maintenance and update frequency: notApplicable

GEMET - INSPIRE themes, version 1.0

Geology

BGS Thesaurus of Geosciences

Models
Mineral physics
NGDC Deposited Data

dataCentre

NGDC Deposited Data

Keywords

NERC_DDC

Access constraints: Other restrictions

Other constraints: licenceOGL

Other constraints: Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

Use constraints: Other restrictions

Other constraints: 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.

Other constraints: Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

Language: English

Topic category

Geoscientific information

Begin date: 2020-06-08

End date: 2023-06-08

Reference System Information

No information provided.

Distribution format

Name	Version
text

Distributor contact

Organisation name	Individual name	Electronic mail address	Role
British Geological Survey	Enquiries	not available	Distributor

OnLine resource

Protocol	Linkage	Name
	https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item183053	Data

Hierarchy level: Non geographic dataset

Other: non geographic dataset

Conformance result

Title: INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology

Date (Publication): 2011

Explanation: See the referenced specification

Pass: No

Conformance result

Title: 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

Date (Publication): 2010-12-08

Explanation: See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF

Pass: No

Statement: 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.