The Library
Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials
Tools
Tools
Tools
Bartok-Partay, Livia and Dorrell, Jordan (2020) Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials. [Dataset]
![[img]](http://wrap.warwick.ac.uk/style/images/fileicons/application_zip.png) |
Archive (ZIP) (Zip archive)
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 | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
|||||||||
| Divisions: | Faculty of Science > Chemistry | |||||||||
| Type of Data: | Experimental data | |||||||||
| Library of Congress Subject Headings (LCSH): | Lithium, High temperature superconductivity | |||||||||
| Publisher: | Department of Chemistry | |||||||||
| Official Date: | 9 June 2020 | |||||||||
| Dates: |
|
|||||||||
| Status: | Not Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Media of Output: | .txt | |||||||||
| Access rights to Published version: | Open Access | |||||||||
| Copyright Holders: | University of Warwick | |||||||||
| Description: | Data record consists of a zip archive organised according to experiment. Raw data is in .txt format. |
|||||||||
| RIOXX Funder/Project Grant: |
|
|||||||||
| Related URLs: | ||||||||||
| Contributors: |
|
Request changes or add full text files to a record
Repository staff actions (login required)
 |
View Item |
Downloads
Downloads per month over past year
