The Ag-Li system's experimental and ab initio thermodynamic dataset

M Helena Braga; Adam Dębski; Sylwia Terlicka; Wladyslaw Gąsior; Anna Góral

doi:10.1016/j.dib.2019.104939

The Ag-Li system's experimental and ab initio thermodynamic dataset

Data Brief. 2019 Dec 5:28:104939. doi: 10.1016/j.dib.2019.104939. eCollection 2020 Feb.

Authors

M Helena Braga¹, Adam Dębski², Sylwia Terlicka², Wladyslaw Gąsior², Anna Góral²

Affiliations

¹ LAETA, Engineering Physics Department, FEUP, University of Porto, R. Dr. Roberto Frias s/n, 4200-465 Porto, Portugal.
² Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 30-059 Kraków, 25, Reymonta Street, Poland.

Abstract

The Ag-Li system was analysed using first-principles calculations 10.1016/j.jallcom.2019.152811 [1]. The method included using density functional theory to optimize the crystal structure of the phases constituting the binary phase diagram by relaxing atomic positions, volume, and shape. The optimized structures were subsequently used to calculate thermodynamic properties at different temperatures; by determining the zero-point energy, the vibrational internal energy, and the entropy, the heat capacity at constant volume was obtained as well as the phases' stability limits. Furthermore, optimized structures were used to calculate the XRD patterns and to compare them with experimental data. All the referred data are now accessible to researchers and industrials demanding to work with binary and higher-order systems that include Ag and Li, for example, for energy storage. Binaries should be well assessed prior to higher-order phase diagrams and in that resides additional usefulness to this data.

Keywords: Enthalpy of formation; Gibbs energy of formation; Phase diagrams; Thermal linear expansion coefficient; Vibrational heat capacity at constant volume; XRD.