2022 New's Items

Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a...

A novel methodology for calculating the surface energy of a disordered material was developed and is described here. The method was used to calculate the range of surface energies for {100}, {110}, {111}, and {112} type facets of the disordered rock salt (DRX) cathode material Li2MnO2F, as a function of surface cation and anion decoration. Boltzmann averaging was used to determine average surface energies for each facet which were then used to calculate the equilibrium particle shape. It was found that Li2...

Multivalent ion chemistries, like Ca2+, used in energy storage boast the potential to utilize solid metallic anodes and provide high volumetric energy density. The promise of such systems relies on the ability to incorporate high-voltage cathode materials while sustaining robust plating and stripping at the anode. These processes are dependent on an electrochemically stable electrolyte for ion transport and storage. Here, we report an addition to the limited pool of nonaqueous electrolytes capable of plating and stripping calcium at room temperature. The...

The local structure of a transition metal (TM) ion is a function of cation elements and valence states. More than that, in this work, by employing a trove of first-principles data of TM oxides, the local structures of TM cations are statistically analyzed to extract detailed information about cation site preference, bond length, site structural distortion, and cation magnetization. It is found that cation radius alone poorly describes the local structure of a transition metal oxide, while the statistics of coordination number as well as the TMO bond length...