Pressure-Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials.

J Phys Chem B

Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, U.K.

Published: July 2020

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 ( , , 184101) is observed, that the model displays a maximum temperature in the melting line, similarly to experimental results.

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http://dx.doi.org/10.1021/acs.jpcb.0c03882DOI Listing

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