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
52 papers · 1 filter
High-Throughput-Screening Workflow for Predicting Volume Changes by Ion Intercalation in Battery Materials
Aljoscha Felix Baumann, Daniel Mutter, Daniel F. Urban +1
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term…
Ab-initio force prediction for single molecule force spectroscopy made simple
Pooja Bhat, Wafa Maftuhin, Michael Walter
Bond rupture under the action of external forces is induced by temperature fluctuations. We show that measured forces from single molecule force spectroscopy experiments can be pre…
Explicit core-hole single-particle methods for L- and M- edge X-ray absorption and electron energy-loss spectra
Esther A. B. Johnsen, Naoki Horiuchi, Toma Susi +1
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as th…
Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases
Daniel Mutter, Diego A. Pantano, Christian Elsässer +1
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in…
First-principles study of strain behavior in iron-based fluorides of tungsten bronze type as cathode materials for alkali-ion batteries
A. F. Baumann, D. Mutter, D. F. Urban +1
Mechanical stresses and strains in the microstructure of cathode materials evolving during charge/discharge cycles can reduce the long-term stability of intercalation-type alkali-m…
Incorporating precipitation-related effects on plastic anisotropy of age-hardenable aluminium alloys into crystal plasticity constitutive models
Alexander Wessel, Emin Semih Perdahcıoğlu, Ton van den Boogaard +2
Crystal plasticity finite element simulations are frequently employed to predict the plastic anisotropy of polycrystalline metals based on their crystallographic texture. In age-ha…
Location and migration of interstitial Li ions in CsPbI crystals
Wei Wei, Julian Gebhardt, Daniel F. Urban +1
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one in…
Influence of interstitial Li on the electronic properties of LiCsPbI for photovoltaic and battery applications
Wei Wei, Julian Gebhardt, Daniel F. Urban +1
The integrated device of a perovskite solar cell with a Li-ion battery is an innovative solution for decentralized energy storage in smart electronic devices. In this study, we exa…
An All-Atom Force Field for Dry and Water-Lubricated Carbon Tribological Interfaces
Thomas Reichenbach, Severin Sylla, Leonhard Mayrhofer +4
We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enabl…
First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation
A. F. Baumann, D. Mutter, D. F. Urban +1
A main source of capacity fading in lithium-ion batteries is the degradation of the active cathode materials caused by the series of volume changes during charge and discharge cycl…
Machine learning-based sampling of virtual experiments within the full stress state
Alexander Wessel, Lukas Morand, Alexander Butz +2
This paper presents a new machine learning-based approach to investigate anisotropic yield surfaces of sheet metals by means of virtual experiments. The new sampling approach is ba…
Stability and electronic structure of NV centers at dislocation cores in diamond
Reyhaneh Ghassemizadeh, Wolfgang Körner, Daniel F. Urban +1
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV) defect complex located at or close to the core of 30 and 90 partial…
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…
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…
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…
Atomistic analysis of Li migration in (LATP) solid electrolytes
Daniel Pfalzgraf, Daniel Mutter, Daniel F. Urban
We examine the ionic migration of Li in LATP [] solid electrolytes from an atomistic viewpoint by means of de…
Influence of extended defects on the formation energy, the hyperfine structure, and the zero-field splitting of NV centers in diamond
Wolfgang Körner, Daniel F. Urban, Christian Elsässer
We present a density functional theory analysis of nitrogen-vacancy (NV) centers in diamond which are located in the vicinity of extended defects, namely intrinsic stacking faults…
Constitutive relations for plasticity of amorphous carbon
Richard Jana, Julian von Lautz, S. Mostafa Khosrownejad +3
We deform representative volume elements of amorphous carbon obtained from melt-quenches in molecular dynamics calculations using bond-order and machine learning interatomic potent…
First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N
Daniel F. Urban, Oliver Ambacher, Christian Elsässer
We study the electroacoustic properties of aluminum scandium nitride crystals AlScN with the metastable wurtzite structure by means of first-principles calculations bas…