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

Published: 13-11-2019| Version 1 | DOI: 10.17632/vfpy3w6yn3.1
Maria Helena Braga,
Adam Dębski,
Sylwia Terlicka,
Wladyslaw Gąsior,
Anna Góral


The Ag-Li system was analyzed 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.