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Binding Energy and Compressibility of Body‐Centered Cubic and Close‐Packed Hexagonal Sodium
14
Citations
8
References
1969
Year
Crystal StructureEngineeringComputational ChemistryChemistryClose‐packed Hexagonal SodiumElectronic StructureBody‐centered CubicMaterials ScienceCoulomb PseudopotentialsPhysicsBinding EnergiesPhysical ChemistryQuantum ChemistryCrystallographyAb-initio MethodBinding EnergyExperimental ResultsNatural SciencesChemical ThermodynamicsIon Structure
Abstract The binding energies of the b.c.c. and c.p.h. phases of sodium have been computed using Hellmann‐type and modified Coulomb pseudopotentials. The binding energy of the c.p.h. structure is found to be about 2% more at 5°K than that of the b.c.c. structure as calculated from these pseudopotentials. The compressibility of the b.c.c. phase has also been calculated. The computed values give a fair agreement with the experimental results wherever available.
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