First-principles analysis to evaluate the crystal stability, hydrogen storage, mechanical behavior and electronic structure of Mg7XH16 (X=Ti, Mn, Fe)
Saadi Berri, Çağatay Yamçıçıer
Topics & Concepts
Hydrogen storageGravimetric analysisHydrogenElectronic structureMaterials scienceDensity functional theoryMetalTransition metalCrystal structureHydrideCrystal (programming language)Physical chemistryCrystal structure predictionChemical physicsThermodynamicsManganeseChemistryCrystallographyComputational chemistryInorganic chemistryThermogravimetric analysisBinding energySingle crystalChemical stabilityStructural stabilityHydrogen Storage and MaterialsBoron and Carbon Nanomaterials ResearchMagnesium Alloys: Properties and Applications