6533b857fe1ef96bd12b44f0
RESEARCH PRODUCT
Ab initio simulations on charged interstitial oxygen migration in corundum
Eugene A. KotominYuri F. ZhukovskiiAlexander PlatonenkoDenis Gryaznovsubject
Nuclear and High Energy PhysicsMaterials scienceAb initiochemistry.chemical_elementCorundum02 engineering and technologyengineering.material01 natural sciences7. Clean energyMolecular physicsOxygenIonCondensed Matter::Materials ScienceHybrid DFT-LCAO calculationsCondensed Matter::Superconductivity0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]010306 general physicsInstrumentationα-Al2O3(corundum sapphire)Charged oxygen interstitial diffusion021001 nanoscience & nanotechnologychemistryLinear combination of atomic orbitalsengineeringSapphireDensity functional theory0210 nano-technologydescription
We have performed this work within the framework of the EUROfusion Consortium receiving funding from the European grant agreement 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Authors thank R. Vila, A.I. Popov, A. Luchshik and R.A. Evarestov for fruitful discussions. To carry out large-scale calculations, we have used the HPC supercomputer at Stuttgart University (Germany)
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-11-01 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |