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Synchrotron-based nuclear resonance vibrational spectroscopy (NRVS) using the Mössbauer isotope 161Dy has been employed for the first time to study the vibrational properties of a single-molecule magnet (SMM) incorporating DyIII, namely [Dy(Cy3PO)2(H2O)5]Br3⋅2 (Cy3PO)⋅2 H2O ⋅2 EtOH. The experimental partial phonon density of states (pDOS), which includes all vibrational modes involving a displacement of the DyIII ion, was reproduced by means of simulations using density functional theory (DFT), enabling the assignment of all intramolecular vibrational modes. This study proves that 161Dy NRVS is a powerful experimental tool with significant potential to help to clarify the role of phonons in SMMs.
Within this work, we report the results of nuclear inelastic scattering experiments of the low-spin phase of the iron(II) mononuclear SCO complex Fe[HBpz3]2 and density functional theory based calculations performed on a model molecule of the complex. We show that the calculated partial density of vibrational states based on the structure of a single iron(II) center which is linked by three pyrazole rings to borat is in good accordance with the experimentally obtained 57Fe-pDOS and assign the molecular vibrations to the prominent optical phonons.
Nanostructured tantalum (Ta)-based dental implants have recently attracted significant attention thanks to their superior biocompatibility and bioactivity as compared to their titanium-based counterparts. While the biological and chemical aspects of Ta implants have been widely studied, their mechanical features have been investigated more rarely. Additionally, the mechanical behavior of these implants and, more importantly, their plastic deformation mechanisms are still not fully understood. Accordingly, in the current research, molecular dynamics simulation as a powerful tool for probing the atomic-scale phenomena is utilized to explore the microstructural evolution of pure polycrystalline Ta samples under tensile loading conditions. Various samples with an average grain size of 2–10 nm are systematically examined using various crystal structure analysis tools to determine the underlying deformation mechanisms. The results reveal that for the samples with an average grain size larger than 8 nm, twinning and dislocation slip are the main sources of any plasticity induced within the sample. For finer-grained samples, the activity of grain boundaries—including grain elongation, rotation, migration, and sliding—are the most important mechanisms governing the plastic deformation. Finally, the temperature-dependent Hall–Petch breakdown is thoroughly examined for the nanocrystalline samples via identification of the grain boundary dynamics.
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.