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Domain-Shift-Dataset of Defects on Metallic Surfaces (MSD-Shift)
The dataset maps two different surfaces (domains) from mechanical engineering (Surfaces of Ball Screw Drives (BSD); Surface of Metallic Semi-finished Products (SEV)). The... -
Conversion of La₂Ti₂O₇ to LaTiO₂N via ammonolysis: An ab-initio investigation
Perovskite oxynitrides are, due to their reduced band gap compared to oxides, promising materials for photocatalytic applications. They are most commonly synthesized from {110}... -
Defects and Medium-Range Disorder in the Metal¿Organic Framework UiO-66
We wish to use NIMROD to study the distribution and nature of defect sites in the high-thermal-stability metal-organic framework UiO-66. For the most part, defect structures in... -
Defects and spin correlations in yttrium-doped spin ice
Excitations in spin ice fractionalize into de-confined magnetic monopoles that interact with each other via the magnetic Coulomb interaction. Substituting rare earth ions with... -
Oxygen Vacancy Defects in Y Doped CeO2
CeO2 based ceramics are currently the subject of extensive research interest as potential electrolyte materials for Solid Oxide Fuel Cells (SOFCs). They offer the advantage of... -
Machine learning for metallurgy V: A neural-network potential for zirconium d...
The mechanical performance—including deformation, fracture, and radiation damage—of zirconium is determined at the atomic scale. With Zr and its alloys extensively used in the... -
Finite-size corrections of defect energy levels involving ionic polarization
We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in... -
Self-consistent site-dependent DFT+U study of stoichiometric and defective Sr...
We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard... -
Adatom-Induced Local Melting
We introduce and discuss the phenomenon of adatom-induced surface local melting, using extensive first-principles molecular dynamics simulations of Al(100) taken as a... -
Data publication: Examining different regimes of ionization-induced damage in...
Two Temperature Model - Molecular Dynamics (TTM-MD) simulations describing the interaction of Swift Heavy Ions (0.35-0.54 MeV/amu Xe, 0.6 and 5.8 MeV/amu Pb, and 3.8 MeV/amu U...