Kaiserslautern - Fachbereich Physik
Refine
Year of publication
Document Type
- Article (92) (remove)
Language
- English (92)
Has Fulltext
- yes (92)
Keywords
- resonances (8)
- Wannier-Stark systems (7)
- lifetimes (7)
- Quantum mechanics (6)
- quantum mechanics (5)
- lifetime statistics (4)
- entropy (3)
- localization (3)
- dynamical systems (2)
- phase-space (2)
Faculty / Organisational entity
Indentation and Scratching with a Rotating Adhesive Tool: A Molecular Dynamics Simulation Study
(2022)
For the specific case of a spherical diamond nanoparticle with 10 nm radius rolling over a planar Fe surface, we employ molecular dynamics simulation to study the processes of indentation and scratching. The particle is rotating (rolling). We focus on the influence of the adhesion force between the nanoparticle and the surface on the damage mechanisms on the surface; the adhesion is modeled by a pair potential with arbitrarily prescribed value of the adhesion strength. With increasing adhesion, the following effects are observed. The load needed for indentation decreases and so does the effective material hardness; this effect is considerably more pronounced than for a non-rotating particle. During scratching, the tangential force, and hence the friction coefficient, increase. The torque needed to keep the particle rolling adds to the total work for scratching; however, for a particle rolling without slip on the surface the total work is minimum. In this sense, a rolling particle induces the most efficient scratching process. For both indentation and scratching, the length of the dislocation network generated in the substrate reduces. After leaving the surface, the particle is (partially) covered with substrate atoms and the scratch groove is roughened. We demonstrate that these effects are based on substrate atom transport under the rotating particle from the front towards the rear; this transport already occurs for a repulsive particle but is severely intensified by adhesion.
Deactivation processes of photoexcited (λex = 580 nm) phycocyanobilin (PCB) in methanol were investigated by means of UV/Vis and mid-IR femtosecond (fs) transient absorption (TA) as well as static fluorescence spectroscopy, supported by density-functional-theory calculations of three relevant ground state conformers, PCBA, PCBB and PCBC, their relative electronic state energies and normal mode vibrational analysis. UV/Vis fs-TA reveals time constants of 2.0, 18 and 67 ps, describing decay of PCBB*, of PCBA* and thermal re-equilibration of PCBA, PCBB and PCBC, respectively, in line with the model by Dietzek et al. (Chem Phys Lett 515:163, 2011) and predecessors. Significant substantiation and extension of this model is achieved first via mid-IR fs-TA, i.e. identification of molecular structures and their dynamics, with time constants of 2.6, 21 and 40 ps, respectively. Second, transient IR continuum absorption (CA) is observed in the region above 1755 cm−1 (CA1) and between 1550 and 1450 cm−1 (CA2), indicative for the IR absorption of highly polarizable protons in hydrogen bonding networks (X–H…Y). This allows to characterize chromophore protonation/deprotonation processes, associated with the electronic and structural dynamics, on a molecular level. The PCB photocycle is suggested to be closed via a long living (> 1 ns), PCBC-like (i.e. deprotonated), fluorescent species.
Cutting of metallic glasses produces as a rule serrated and segmented chips in experiments, while atomistic simulations produce straight unserrated chips. We demonstrate here that with increasing depth of cut – with all other parameters unchanged – chip serration starts to affect the morphology of the chip also in molecular dynamics simulations. The underlying reason is the shear localization in shear bands. As the distance between shear bands increases with increasing depth of cut, the surface morphology of the chip becomes increasingly segmented. The parallel shear bands that formed during cutting do no longer interact with each other when their separation is ≳10 nm. Our results are analogous to the so-called fold instability that has been found when machining nanocrystalline metals.
Fragmentation of granular clusters may be studied by experiments and by granular mechanics simulation. When comparing results, it is often assumed that results can be compared when scaled to the same value of E/◂◽.▸Esep, where E denotes the collision energy and ◂◽.▸Esep is the energy needed to break every contact in the granular clusters. The ratio ◂+▸E/◂◽.▸Esep∝v2 depends on the collision velocity v but not on the number of grains per cluster, N. We test this hypothesis using granular-mechanics simulations on silica clusters containing a few thousand grains in the velocity range where fragmentation starts. We find that a good parameter to compare different systems is given by ◂+▸E/(Nα◂◽.▸Esep), where α∼2/3. The occurrence of the extra factor Nα is caused by energy dissipation during the collision such that large clusters request a higher impact energy for reaching the same level of fragmentation than small clusters. Energy is dissipated during the collision mainly by normal and tangential (sliding) forces between grains. For large values of the viscoelastic friction parameter, we find smaller cluster fragmentation, since fragment velocities are smaller and allow for fragment recombination.
Plasticity in metallic glasses depends on their stoichiometry. We explore this dependence by molecular dynamics simulations for the case of CuZr alloys using the compositions Cu64.5Zr35.5, Cu50Zr50, and Cu35.5Zr64.5. Plasticity is induced by nanoindentation and orthogonal cutting. Only the Cu64.5Zr35.5 sample shows the formation of localized strain in the form of shear bands, while plasticity is more homogeneous for the other samples. This feature concurs with the high fraction of full icosahedral short-range order found for Cu64.5Zr35.5. In all samples, the atomic density is reduced in the plastic zone; this reduction is accompanied by a decrease of the average atom coordination, with the possible exception of Cu35.5Zr64.5, where coordination fluctuations are high. The strongest density reduction occurs in Cu64.5Zr35.5, where it is connected with the partial destruction of full icosahedral short-range order. The difference in plasticity mechanism influences the shape of the pileup and of the chip generated by nanoindentation and cutting, respectively.
Defects change the phonon spectrum and also the magnetic properties of bcc-Fe. Using molecular dynamics simulation, the influence of defects – vacancies, dislocations, and grain boundaries – on the phonon spectra and magnetic properties of bcc-Fe is determined. It is found that the main influence of defects consists in a decrease of the amplitude of the longitudinal peak, PL, at around 37 meV. While the change in phonon spectra shows only little dependence on the defect type, the quantitative decrease of PL is proportional to the defect concentration. Local magnetic moments can be determined from the local atomic volumes. Again, the changes in the magnetic moments of a defective crystal are linear in the defect concentrations. In addition, the change of the phonon density of states and the magnetic moments under homogeneous uniaxial strain are investigated.
Mobile devices (smartphones or tablets) as experimental tools (METs) offer inspiring possibilities for science education, but until now, there has been little research studying this approach. Previous research indicated that METs have positive effects on students’ interest and curiosity. The present investigation focuses on potential cognitive effects of METs using video analyses on tablets to investigate pendulum movements and an instruction that has been used before to study effects of smartphones’ acceleration sensors. In a quasi-experimental repeated-measurement design, a treatment group uses METs (TG, NTG = 23) and a control group works with traditional experimental tools (CG, NCG = 28) to study the effects on interest, curiosity, and learning achievement. Moreover, various control variables were taken into account. We suppose that pupils in the TG have a lower extraneous cognitive load and higher learning achievement than those in the CG working with traditional experimental tools. ANCOVAs showed significantly higher levels of learning achievement in the TG (medium effect size). No differences were found for interest, curiosity, or cognitive load. This might be due to a smaller material context provided by tablets, in comparison to smartphones, as more pupils possess and are familiar with smartphones than with tablets. Another reason for the unchanged interest might be the composition of the sample: While previous research showed that especially originally less-interested students profited most from using METs, the current sample contained only specialized courses, i.e., students with a high original interest, for whom the effect of METs on their interest is presumably smaller.
This contribution presents the results of a replication study on the learning effect of tablet-supported video analysis compared to traditional teaching sequences using non-digital experimental materials in the subject areas of uniform and accelerated motion in high school physics lessons. In addition to the replication of the preliminary study results recently published in this journal (Becker et al 2018, 2019), the investigation of the effect on the cognitive load as well as the emotional state of the students is another focal point. Compared to the preliminary study, the sample size was significantly increased from N = 109 to N = 294. The individual effects of the preliminary study could be replicated in this way. For both topics, a significant reduction of extraneous cognitive load and a positive effect on intervention-induced emotions could be demonstrated. Moreover, the theoretically founded causal relationship between emotion, cognitive load, and learning achievement could be empirically verified by means of structural equation modeling.
Using the molecular dynamics simulation, we study the cutting of Al/Si bilayer systems. While the plasticity of metals is dominated by dislocation activity, the deformation behavior of Si crystals is governed by phase transformations—here to the amorphous phase. We find that twinning adds as a major deformation mechanism in the cutting of Al crystals. Cutting of Si crystals requires thrust forces that are larger than the cutting forces in order to induce amorphization; in metals, the thrust forces are relatively smaller than the cutting forces. When putting an Al top layer on a Si substrate, the thrust force is reduced; the opposite effect is observed if a Si top layer is put on an Al substrate. Covering an Al substrate with a thin Si top layer has the detrimental effect that the hard Si requires high pressures for cutting; as a consequence, twinning planes with intersecting directions are generated that ultimately lead to cracks in the ductile Al substrate. The crystallinity of the Si chip is strongly changed if an Al substrate is put under the Si top layer: With decreasing thickness of the Si top layer, the Si chip retains a higher degree of crystallinity.
In this work, we investigate and compare the condensation behavior of hydrophilic, hydrophobic, and biphilic microgrooved silicon samples etched by reactive ion etching. The microgrooves were 25 mm long and 17−19 μm deep with different
topologies depending on the etching process. Anisotropically etched samples had 30 μm wide rectangular microgrooves and silicon ridges between them. They were either left hydrophilic or covered with a hydrophobic fluorocarbon or photoresist layer.
Anisotropically etched samples consisted of 48 μm wide semicircular shaped microgrooves, 12 μm wide silicon ridges between them, and a 30 μm wide photoresist stripe centered on the ridges. The lateral dimensions were chosen to be much smaller than the capillary length of water to support drainage of droplets by coalescence rather than droplet sliding. Furthermore, to achieve a low thermal resistance of the periodic surface structure consisting of water-filled grooves and silicon ridges, the trench depth was also kept small. The dripped-off total amount of condensate (AoC) was measured for each sample for 12 h under the same boundary
conditions (chamber temperature 30 °C, cooling temperature 6 °C, and relative humidity 60%). The maximum increase in AoC of 15.9% (9.6%) against the hydrophilic (hydrophobic) reference sample was obtained for the biphilic samples. In order to elucidate their unique condensation behavior, in situ optical imaging was performed at normal incidence. It shows that the drainage of droplets from the stripe’s surface into the microgrooves as well as occasional droplet sliding events are the dominant processes to clear the surface. To rationalize this behavior, the Hough Circle Transform algorithm was implemented for image processing to receive
additional information about the transient droplet size and number distribution. Postprocessing of these data allows calculation