First-principles study of structural, elastic, electronic, optical, thermodynamic, phonon, and hydrogen storage properties of XMg2H5 (X =Li, Na, K)
Salih Ermiş, Sümeyra Yamçıçıer, Cihan Kürkçü
Topics & Concepts
Hydrogen storageMaterials scienceDebye modelDensity functional theoryOrthorhombic crystal systemHydrogenThermodynamicsShear modulusBulk modulusDensity of statesHydrideElectronic structurePhase (matter)DebyeSolid solutionElectronic band structurePhysical chemistryBand gapBrittlenessIntermetallicPhase transitionLattice constantLattice (music)Interatomic potentialDesorptionGravimetric analysisCrystallographyChemistryElastic modulusShear (geology)Chemical bondPhase diagramChemical physicsHydrogen Storage and MaterialsMagnesium Alloys: Properties and ApplicationsBoron and Carbon Nanomaterials Research