507 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of FreiburgDE49 papers
- Karlsruhe Institute of TechnologyDE19 papers
- Forschungszentrum JülichDE5 papers
- Johns Hopkins UniversityUS4 papers
- Technische Universität DarmstadtDE4 papers
- University of CambridgeGB4 papers
- Fraunhofer Institute for Industrial MathematicsDE3 papers
- RWTH Aachen UniversityDE3 papers
- University of RegensburgDE3 papers
- Arizona State UniversityUS2 papers
- Fraunhofer Institute for Applied Solid State PhysicsDE2 papers
- Innovation Cluster (Canada)CA2 papers
10 papers · 1 filter
Stability and magnetic properties of grain boundaries in the inverse Heusler phase FeCoGa and in bcc Fe
Daniel F. Urban, Wolfgang Körner, Christian Elsässer
We investigate grain boundaries (GBs) in the cubic inverse Heusler phase FeCoGa by means of first principles calculations based on density functional theory. Besides the energe…
Electrostatic treatment of charged interfaces in classical atomistic simulations
Cong Tao, Daniel Mutter, Daniel F. Urban +1
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point char…
Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond
Wolfgang Körner, Reyhaneh Ghassemizadeh, Daniel F. Urban +1
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV) defect complex in diamond located in the vicinity of (111)- or (100)-oriented su…
Localized Phonon Densities of States at Grain Boundaries in Silicon
Peter Rez, Tara Boland, Christian Elsässer +1
Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope it is of interest to explore whether defects such as dislocations or grain bou…
Height-averaged Navier-Stokes solver for hydrodynamic lubrication
Hannes Holey, Andrea Codrignani, Peter Gumbsch +1
Modelling hydrodynamic lubrication is crucial in the design of engineering components as well as for a fundamental understanding of friction mechanisms. The cornerstone of thin-fil…
Defects and Phase Formation in Non-Stoichiometric LaFeO: a Combined Theoretical and Experimental Study
Daniel Mutter, Roland Schierholz, Daniel F. Urban +5
The defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition-metal ions. Defect engineering has become increasi…
High diffusivity pathways govern massively enhanced oxidation during tribological sliding
Julia S. Rau, Shanoob Balachandran, Reinhard Schneider +3
The lifetime of moving metallic components is often limited by accelerated oxidation. Yet, the mechanisms and pathways for oxidation during tribological loading are not well unders…
Solid-phase silicon homoepitaxy via shear-induced amorphization and recrystallization
Thomas Reichenbach, Gianpietro Moras, Lars Pastewka +1
The development of epitaxy techniques for localized growth of crystalline silicon nanofilms and nanostructures has been crucial to recent advances in electronics and photonics. A p…
Effective screening of medium-assisted Van der Waals interactions between embedded particles
Johannes Fiedler, Michael Walter, Stefan Yoshi Buhmann
The effect of an implicit medium on dispersive interactions of particle pairs is discussed and simple expressions for the correction relative to vacuum are derived. We show that a…
Atomistic calculations of charged point defects at grain boundaries in SrTiO
Cong Tao, Daniel Mutter, Daniel F. Urban +1
Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental under…