ferroelectric search misc. mongo databases

<div>These files are included for archiving purposes. They are not intended for the general user.</div><div><br></div>These are compressed tgz folders generated by mongodump for multiple mongodbs used to create the ferroelectric_dataset json files. <div><br></div><div>These databases include the distortion databases generated from Bilbao Crystallographic Server queries, the Fireworks launchpad database (merged from multiple databases), and the full VASP calculation database (merged from multiple).</div><div><br></div><div>loadDBs.sh is included to upload the mongodumps to a mongodb after the files are untarred (tar -xvzf filename.tgz).</div

ferroelectric search distortion and workflow data

These files contain details for each candidate from a search of the Materials Project database for ferroelectrics. These JSON files provide details of the symmetry analysis performed for each candidate and data generated by DFT calculations and post-processing from the workflow

ferroelectric search distortion and workflow data and VASP files

<div>The zipped JSON files (distortion.json.gz and workflow_data.json.gz) contain details for each candidate from a search of the Materials Project database for ferroelectrics. These JSON files provide details of the symmetry analysis performed for each candidate and data generated by DFT calculations and post-processing from the workflow (respectively).</div><div><br></div>The zipped folders contain VASP input and output files for ferroelectric search of Materials Project

Computational Design of New Magnesium Electrolytes with Improved Properties

In this work, we use computational design to examine 15 new electrolyte salt anions by performing chemical variations and mutations on the bis­(trifluoromethane)­sulfonamide (TFSI) anion. On the basis of our calculations, we propose two new anions as potential candidates for magnesium energy-storage systems, which are evolved from TFSI with the substitution of sulfur atoms in TFSI and the modification of functional groups. The applicability of these new anion salts is examined through comprehensive calculations using both first-principles as well as benchmarked classical molecular dynamics. We elucidate the important properties of these anions, including the electrochemical stability window, chemical decomposition, preferred solvation structure, diffusion coefficient, and other dynamical properties for 15 rationally designed molecules. Two of the designed anions are found to successfully avoid the vulnerability of TFSI during ion-pair charge-transfer reactions while retaining comparable or better performance of other properties. As such, our work provides, to our knowledge, the first theoretically designed electrolyte salt for contemporary multivalent batteries and provides guidance for the synthesis and testing of novel liquid electrochemical systems

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

The diffusion of ions in solid materials plays an important role in many aspects of materials science such as the geological evolution of minerals, materials synthesis, and in device performance across several technologies. For example, the realization of multivalent (MV) batteries, which offer a realistic route to superseding the electrochemical performance of Li-ion batteries, hinges on the discovery of host materials that possess adequate mobility of the MV intercalant to support reasonable charge and discharge times. This has proven especially challenging, motivating the current investigation of ion mobility (Li⁺, Mg²⁺, Zn²⁺, Ca²⁺, and Al³⁺) in spinel Mn₂O₄, olivine FePO₄, layered NiO₂, and orthorhombic δ-V₂O₅. In this study, we not only quantitatively assess these structures as candidate cathode materials, but also isolate the chemical and structural descriptors that govern MV diffusion. Our finding that matching the intercalant site preference to the diffusion path topology of the host structure controls mobility more than any other factor leads to practical and implementable guidelines to find fast-diffusing MV ion conductors

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

Computational screening techniques have been found to be an effective alternative to the trial and error of experimentation for discovery of new materials. With increased interest in development of advanced electrical energy storage systems, it is essential to find new electrolytes that function effectively. This Perspective reviews various methods for screening electrolytes and then describes a hierarchical computational scheme to screen multiple properties of advanced electrical energy storage electrolytes using high-throughput quantum chemical calculations. The approach effectively down-selects a large pool of candidates based on successive property evaluation. As an example, results of screening are presented for redox potentials, solvation energies, and structural changes of ∼1400 organic molecules for nonaqueous redox flow batteries. Importantly, on the basis of high-throughput screening, <i>in silico</i> design of suitable candidate molecules for synthesis and electrochemical testing can be achieved. We anticipate that the computational approach described in this Perspective coupled with experimentation will have a significant role to play in the discovery of materials for future energy needs

Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally

The tremendous growth of Li-ion batteries into a wide variety of applications is setting new requirements in terms of cost, energy density, safety, and power density. One route toward meeting these objectives consists in finding alternative chemistries to current cathode materials. In this Article, we describe a new class of materials discovered through a novel high-throughput ab initio computational approach and which can intercalate lithium reversibly. We report on the synthesis, characterization, and electrochemical testing of this novel lithium-carbonophosphate chemistry. This work demonstrates how the novel high-throughput computing approach can identify promising chemistries for next-generation cathode materials

Supramolecular Perylene Bisimide-Polysulfide Gel Networks as Nanostructured Redox Mediators in Dissolved Polysulfide Lithium–Sulfur Batteries

Here we report a new redox-active perylene bisimide (PBI)-polysulfide (PS) gel that overcomes electronic charge-transport bottlenecks common to lithium–sulfur (Li–S) hybrid redox flow batteries designed for long-duration grid-scale energy storage applications. PBI was identified as a supramolecular redox mediator for soluble lithium polysulfides from a library of 85 polycyclic aromatic hydrocarbons by using a high-throughput computational platform; furthermore, these theoretical predictions were validated electrochemically. Challenging conventional wisdom, we found that π-stacked PBI assemblies were stable even in their reduced state through secondary interactions between PBI nanofibers and Li₂S_<i>n</i>, which resulted in a redox-active, flowable 3-D gel network. The influence of supramolecular charge-transporting PBI-PS gel networks on Li–S battery performance was investigated in depth and revealed enhanced sulfur utilization and rate performance (C/4 and C/8) at a sulfur loading of 4 mg cm^–2 and energy density of 44 Wh L^–1 in the absence of conductive carbon additives