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Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials
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Dorrell, Jordan and Pártay, Lívia B. (2020) Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials. [Dataset]
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litium_EAM_NS_data.zip - Unspecified Version Available under License Creative Commons Attribution 4.0. Download (1344Kb) |
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 | |||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||
Type of Data: | Experimental data | |||||||||
Library of Congress Subject Headings (LCSH): | Lithium, High temperature superconductivity | |||||||||
Publisher: | University of Warwick, Department of Chemistry | |||||||||
Official Date: | 9 June 2020 | |||||||||
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Status: | Not Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Media of Output (format): | .txt .fs .xyz .extxyz .inp .meam | |||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Copyright Holders: | University of Warwick | |||||||||
Description: | Data record consists of a zip archive organised according to experiment. Raw data is in .txt format. |
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