Advanced Design of Self-Healing Dielectric Capacitors: New Universal Concept and Computational Method

TL;DR

This paper introduces a novel computational approach for designing self-healing dielectric capacitors by predicting decomposition products, solid phase volume, band gaps, and conductivity using atomistic simulations.

Contribution

It presents a new universal computational method combining electronic-structure calculations and potential energy landscape exploration for capacitor design.

Findings

Predicts gaseous decomposition products

Estimates solid soot volume and properties

Provides a framework for designing self-healing capacitors

Abstract

A new computational method is herein discussed to systemize the development of new dielectric capacitor designs. The method predicts the identities and amounts of (1) gaseous products of decomposition, (2) the volume of the emerged solid phase, coined soot, (3) the band gaps of the soot samples, and (4) the electrical conductivity of the soot. The predictions can be made by using electronic-structure methods of atomistic simulations combined with the exploration of the potential energy landscape. The work discusses and rates the relative importance of each of the four introduced descriptors to unequivocally characterize possible capacitor designs. The concept is addressed to researchers working with enhanced energy storage designs and electrical engineers.