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
90 papers
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…
Atomic diffraction by patterned holes in hexagonal boron nitride: a comparison between semi-classical and quantum computational models
Eivind Kristen Osestad, Ekaterina Zossimova, Michael Walter +1
The diffraction of atoms and molecules through tiny, sub-nanometre holes in atomically thin membranes is a promising approach for advancing atom interferometry sensing and atomic h…
When wall slip wins over shear flow: A temperature-dependent Eyring slip law and a thermal multiscale model for diamond-like carbon lubricated by a polyalphaolefin oil
Stefan Peeters, Edder J. García, Franziska Stief +4
The quantitative description of lubricant flow in nanoscale channels is complicated by various finite-size effects that are not taken into account in conventional thermo-elasto-hyd…
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…
Active learning for parameter-free multiscale modeling of boundary lubrication
Hannes Holey, Peter Gumbsch, Lars Pastewka
Lubricated friction is a multiscale problem where molecular processes dictate the macroscopic response of the system. Traditional lubrication models rely on semi-empirical constitu…
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…
Coherence properties of NV-center ensembles in diamond coupled to an electron-spin bath
Reyhaneh Ghassemizadeh, Wolfgang Körner, Daniel F. Urban +1
We investigate nitrogen-vacancy center (NV) ensembles in diamond under the influence of strongly-correlated electron-spin baths. We thoroughly calculate the decoherence properties…
Macroscale fracture surface segmentation via semi-supervised learning considering the structural similarity
Johannes Rosenberger, Johannes Tlatlik, Sebastian Münstermann
To this date the safety assessment of materials, used for example in the nuclear power sector, commonly relies on a fracture mechanical analysis utilizing macroscopic concepts, whe…
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…
Spin coherence in strongly coupled spin baths in quasi-two-dimensional layers
Philip Schätzle, Reyhaneh Ghassemizadeh, Daniel F. Urban +5
We investigate the spin-coherence decay of NV-spins interacting with the strongly-coupled bath of nitrogen defects in diamond layers. For thin diamond layers, we demonstrate th…
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…
Melting, bubble-like expansion and explosion of superheated plasmonic nanoparticles
Simon Dold, Thomas Reichenbach, Alessandro Colombo +32
We report on time-resolved coherent diffraction imaging of gas-phase silver nanoparticles, strongly heated via their plasmon resonance. The x-ray diffraction images reveal a broad…
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…
Sound waves, diffusive transport, and wall slip in nanoconfined compressible fluids
Hannes Holey, Peter Gumbsch, Lars Pastewka
Although continuum theories have been proven quite robust to describe confined fluid flow at molecular length scales, molecular dynamics (MD) simulations reveal mechanistic insight…
Studying Evolutionary Solution Adaption Using a Flexibility Benchmark Based on a Metal Cutting Process
Leo Francoso Dal Piccol Sotto, Sebastian Mayer, Hemanth Janarthanam +2
We consider optimizing for different production requirements from the viewpoint of a bio-inspired framework for system flexibility that allows us to study the ability of an algorit…
Atomic resolution mapping of localized phonon modes at grain boundaries
Benedikt Haas, Tara M. Boland, Christian Elsässer +5
Phonon scattering at grain boundaries (GBs) is significant in controlling nanoscale device thermal conductivity. However, GBs could also act as waveguides for selected modes. To me…
Yielding under compression and the polyamorphic transition in silicon
Jan Grießer, Gianpietro Moras, Lars Pastewka
We investigate the behavior of amorphous silicon under hydrostatic compression using molecular simulations. During compression, amorphous silicon undergoes a discontinuous nonequil…
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…
Excitation dynamics in polyacene molecules on rare-gas clusters
Matthias Bohlen, Rupert Michiels, Moritz Michelbach +4
Laser-induced fluorescence spectra and excitation lifetimes of anthracene, tetracene, and pentacene molecules attached to the surface of solid argon clusters have been measured wit…