Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 1962 · 44 citations · 0 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsCrystal StructureSolid State PhysicsAb Initio MethodsCrystal ChemistryCrystal SystemsCrystallographySurface CrystallographySurface PhysicsChemical Bonding In CrystalsCohesive EnergyCrystal Structure-property RelationshipsCrystal Surface EnergySurface Energy ComponentsSurface Energy DensityThermodynamics Of Ionic Solids
Abstract The calculation of the cohesive and surface energies of CaF2, SrF2 and BaF2 by methods based on the Born-Mayer model of an ionic crystal is described. The large effect, on the computed surface energy, of alterations in the approach to the cohesive energy calculation and of variations in the constants in the interaction potential is illustrated with reference to these crystals.