Paul’s paper titled “Comparison of the polymorphs of VOPO4 as multi-electron cathodes for rechargeable alkali-ion batteries” has just been published in Journal of Materials Chemistry A. In collaboration with the Whittingham group, we performed a systematic first principles investigation, supported by careful electrochemical characterization and published experimental data, of the relative thermodynamic stability, voltage, band gap, and diffusion kinetics for alkali intercalation into the β, ε and αI polymorphs of VOPO4, a highly promising family of multi-electron cathodes. We identify the β polymorph as the most promising for Li insertion, and the αI polymorph as the most promising for Na insertion. We show that differences in the voltage, kinetics and rate capability of these different polymorphs for Li and Na insertion can be traced back to their fundamentally different VO6/VO5–PO4 frameworks.
Hanmei Tang and Iek-Heng Chu are co-authors on “Atomate: A High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows” just published in Computational Materials Science. This paper describes atomate, an open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility, that is built on top of pymatgen, FireWorks, and custodian. The Materials Virtual Lab are proud contributors to this great open science initiative! Check out the atomate package here.