| Autor: |
Dorrell J; Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, U.K., Pártay LB; Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, U.K. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry. B [J Phys Chem B] 2020 Jul 16; Vol. 124 (28), pp. 6015-6023. Date of Electronic Publication: 2020 Jun 30. |
| DOI: |
10.1021/acs.jpcb.0c03882 |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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