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Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials
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Dorrell, Jordan and Pártay, Lívia B. (2020) Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials. The Journal of Physical Chemistry B, 124 (28). pp. 6015-6023. doi:10.1021/acs.jpcb.0c03882 ISSN 1520-6106.
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Official URL: https://doi.org/10.1021/acs.jpcb.0c03882
Abstract
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagrams of two different embedded-atom-type potential models (EAMs) and a modified embedded-atom model (MEAM) of lithium are 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–vapor critical point, the melting curve, and the different stable solid phases of the compared models. The low-pressure stable structure below the melting line is found to be the body-centered-cubic (bcc) structure in all cases, but the higher pressure phases and the ground-state structures show a great variation, being face-centered 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 behavior of the EAM of Nichol and Ackland (Phys. Rev. B: Condens. Matter Mater. Phys.2016, 93, 184101) is observed, that the model displays a maximum temperature in the melting line, similarly to experimental results.
Item Type: | Journal Article | |||||||||
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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 | |||||||||
Library of Congress Subject Headings (LCSH): | Lithium, High temperature superconductivity | |||||||||
Journal or Publication Title: | The Journal of Physical Chemistry B | |||||||||
Publisher: | American Chemical Society | |||||||||
ISSN: | 1520-6106 | |||||||||
Official Date: | 16 July 2020 | |||||||||
Dates: |
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Volume: | 124 | |||||||||
Number: | 28 | |||||||||
Page Range: | pp. 6015-6023 | |||||||||
DOI: | 10.1021/acs.jpcb.0c03882 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Reuse Statement (publisher, data, author rights): | “This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].” | |||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||
Copyright Holders: | Copyright © 2020 American Chemical Society | |||||||||
Date of first compliant deposit: | 1 July 2020 | |||||||||
Date of first compliant Open Access: | 16 June 2021 | |||||||||
RIOXX Funder/Project Grant: |
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