2026-10-12T14:13:23Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33804043 2026-09-15T15:48:36Z portal_1197 item_type_3 month_year_09_2026

Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials Jordan Dorrell (24935029) Lívia B. Pártay (24886837) Lithium High temperature superconductivity Migrated from ePrints 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.<br><br>Data record consists of a zip archive organised according to experiment. Raw data is in .txt format. 2020-06-09T00:00:00Z Dataset Dataset 10.82444/warw.33804043.v1 https://figshare.com/articles/dataset/Data_for_Pressure-temperature_phase_diagram_of_lithium_predicted_by_embedded_atom_model_potentials/33804043 CC BY 4.0