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Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials

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Bartok-Partay, Livia and Dorrell, Jordan (2020) Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials. [Dataset]

[img] Archive (ZIP) (Zip archive)
litium_EAM_NS_data.zip - Unspecified Version
Available under License Creative Commons Attribution 4.0.

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Abstract

In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of two different embedded-atom type potential models (EAM) and a modified embedded-atom model (MEAM) of lithium is compared. The calculations were performed by using the nested sampling technique in the pressure range $0.01-20$ GPa, in order to determine the liquid-vapour critical point, the melting curve and the different stable solid phases of the compared models. The low pressure stable structure below melting is found to be the body-centred-cubic (bcc) structure in all cases, but the higher pressure phases and the ground state structures show a great variation, being face-centred cubic (fcc), hexagonal close-packed (hcp), a range of different close packed stacking variants, and highly symmetric open structures are observed as well. A notable behaviour of the EAM model of Nichol and Ackland (PRB 2016) is observed, that the model displays a maximum temperature in the melting line, similarly to experimental results.

Item Type: Dataset
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science > Chemistry
Type of Data: Experimental data
Library of Congress Subject Headings (LCSH): Lithium, High temperature superconductivity
Publisher: Department of Chemistry
Official Date: 9 June 2020
Dates:
DateEvent
1 June 2020Created
9 June 2020Published
Status: Not Peer Reviewed
Publication Status: Published
Media of Output: .txt
Access rights to Published version: Open Access
Copyright Holders: University of Warwick
Description:

Data record consists of a zip archive organised according to experiment. Raw data is in .txt format.

RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/T000163/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/L000202[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
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Contributors:
ContributionNameContributor ID
DepositorBartok-Partay, Livia96826

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