Atomistic understanding of the LiNiO<sub>2</sub>–NiO<sub>2</sub> phase diagram from experimentally guided lattice models
Markus Mock, Matteo Bianchini, François Fauth, Karsten Albe, Sabrina Sicolo
Abstract
A modified lattice model allows for the first time to simulate realistic voltage curves accounting for off-stoichiometry and substitution strategies in cathode materials.
Topics & Concepts
Phase diagramLattice (music)Non-blocking I/OStoichiometryMaterials scienceLattice constantCathodeThermodynamicsCondensed matter physicsPhase (matter)ChemistryPhysicsPhysical chemistryOpticsDiffractionOrganic chemistryAcousticsCatalysisBiochemistryAdvancements in Battery MaterialsElectron and X-Ray Spectroscopy TechniquesMachine Learning in Materials Science