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The structural, mechanical, phonon and pressure induced thermodynamic properties of X4Mg4H12 (X = Rb and Cs) for hydrogen storage applications via PBE-GGA and TB-mBJ potentials

Hafiz Hamid Raza, G. Murtaza, Zeesham Abbas, Samia Razzaq, Shahid M. Ramay, Muhammad Irfan

2023Materials Science and Engineering B33 citationsDOI

Topics & Concepts

Hydrogen storageDebye modelDensity functional theoryThermodynamicsMaterials sciencePhononOrthorhombic crystal systemDebyeThermal expansionHydrogenSemiconductorChemistryCondensed matter physicsComputational chemistryCrystallographyCrystal structureComposite materialOptoelectronicsOrganic chemistryPhysicsHydrogen Storage and MaterialsSuperconductivity in MgB2 and AlloysBoron and Carbon Nanomaterials Research
The structural, mechanical, phonon and pressure induced thermodynamic properties of X4Mg4H12 (X = Rb and Cs) for hydrogen storage applications via PBE-GGA and TB-mBJ potentials | Litcius