First-principles calculations on structural, mechanical and thermodynamic properties of orthorhombic Mg2BeTMH8 (TM=Ni, Cu and zn) for hydrogen storage applications
Hafiz Hamid Raza, G. Murtaza, Maleeha Shafiq, Saba Abdul Shakoor
Topics & Concepts
Hydrogen storageWIEN2kBulk modulusThermodynamicsMaterials scienceDensity functional theoryShear modulusHydrogenVickers hardness testChemistryComputational chemistryMetallurgyAlloyComposite materialLocal-density approximationMicrostructureOrganic chemistryPhysicsHydrogen Storage and MaterialsMXene and MAX Phase MaterialsSuperconductivity in MgB2 and Alloys