AI-driven discovery of high-performance LiMHx (M = Sc, Ti; x = 3, 4, 5) hydrides: A first-principles investigation structural, mechanical, electronic, thermophysical, optical and hydrogen storage properties
Çağatay Yamçıçıer, Sümeyra Yamçıçıer, Cihan Kürkçü
Topics & Concepts
CASTEPHydrogen storageHydrogenMaterials scienceDebyeGravimetric analysisDensity functional theoryBrittlenessKinetic energyMultiphysicsThermodynamicsHydrideEnergy storageHydrogen productionThermogravimetric analysisHydrogen fuelNanotechnologyRange (aeronautics)Chemical physicsDebye modelComputer data storagePhysical chemistryChemistryThermal energy storageField (mathematics)Hydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials