High-throughput investigation of the formation of double spinels
Vancho Kocevski, Ghanshyam Pilania, Blas P. Uberuaga
Abstract
Using high-throughput first-principles calculations, a list of 92 double spinel chemistries are screened for their stability; 49 stable double spinels are identified, representing potentially new compounds with unique properties and functionality.
Topics & Concepts
ThroughputSpinelStability (learning theory)Materials scienceComputer scienceMetallurgyOperating systemMachine learningWirelessAdvanced Condensed Matter PhysicsHeusler alloys: electronic and magnetic propertiesZeolite Catalysis and Synthesis