Selection of article on aluminum-ion conduction materials for ACS "Virtual Collection"
04/2024: Selection of the article "Combined Theoretical Approach for Identifying Battery Materials: Al3+ Mobility in Oxides" for the Virtual Collection "Computational Chemistry for Materials Discovery" of the American Chemical Society.
High-throughput screening of inorganic crystal structures finds new class of ionic conductors with La3CuSiS7 structure
Together with the SCTMS, a high-throughput screening of the Inorganic Crystal Strcuture Database (ICSD) for new promising Ca2+-, Mg2+-, Zn2+- und Al3+-ion-conducting ternary and quaternary sulfides, selenides and tellurides (∼1500 compounds) was performed. A geometric topological approach based on Voronoi partitioning was initially applied and yielded 104 compounds that were unknown as ion conductors with possible cation conduction. All compounds were subjected to bond valence site energy analysis to determine the migration energy. In addition, the logarithmic dependencies of migration energy on the geometric parameters of the migration pathways were determined. As a result, 16 out of 104 structures were filtered out as promising ionic conductors. Finally, density functional theory calculations revealed 11 most promising compounds with migration energies < 1.0 eV. Among them is a new class of ionic conductors with the structure La3CuSiS7, for which ab initio molecular dynamics calculations were performed. These resulted in diffusion coefficients of ∼10-7 cm2 s-1 and ionic conductivities of ∼10-2 S cm-1 at 300 K. The results were added to the Battery Materials Database.
A. A. Kabanov, Y. A. Morkhova, V. Osipov, M. Rothenberger, T. Leisegang, Vladislav A. Blatov
A Novel Class of Multivalent Ionic Conductors of the La3CuSiS7 Structure Type: the Results of Stepwise ICSD Screening.
Physical Chemistry Chemical Physics 26, 2622 (2024).