0000000000994033

AUTHOR

T. Brudevoll

showing 2 related works from this author

First-Principles Simulations of Interstitial Atoms in Ionic Solids

1995

The atomic and electronic structure of the radiation-induced interstitial atoms in MgO and KCl crystals representing two broad classes of ionic solids are calculated and compared. The first-principles full potential LMTO method is applied to a 16-atom supercell. For both crystals the energetically most favourable configuration is a dumbbell centered at a regular anion site. Its (110) and (111) orientations are very close in energy which permits the dumbbell to rotate easily on a lattice site. The mechanism and the relevant activation energy for thermally activated diffusion hops from the dumbbell equilibrium position to the cube face and cube center are discussed in the light of the availab…

Materials scienceIonic bondingActivation energyElectronic structureMolecular physicsIonsymbols.namesakeCrystallographyInterstitial defectLattice (order)Physics::Atomic and Molecular ClusterssymbolsDumbbellRaman spectroscopyMRS Proceedings
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Interstitial-oxygen-atom diffusion in MgO.

1996

configuration is the ~111! dumbbell centered at a regular oxygen site, whereas face-centered and cube-centered configurations are higher in energy by 1.45 eV and 3.57 eV, respectively. The~111! configuration isclose in energy to the ~110! configuration, which allows the dumbbell to rotate easily on a lattice site. In allthese four cases the interstitial oxygen atom attracts considerable additional electron density from its nearestregular O

Electron densityMaterials scienceOxygen atomchemistryLattice (order)chemistry.chemical_elementDumbbellAtomic physicsOxygenPhysical review. B, Condensed matter
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