Correlation of vibrational excitations and electronic structure with submolecular resolution

The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these excitations is challenging because it requires the independent variation of specific parameters, such as the electronic structure, while keeping the vibrational modes the same. Here, we make use of the versatile self-assembled structures of Fe-tetra-pyridyl-porphyrin molecules on a Au(111) surface. These molecules exhibit different energy-level alignments of the frontier molecular orbitals, thus allowing the correlation of the electronic structure and detection of vibrations. We identify up to seven vibrational modes in the tunneling spectra of the molecules in some of the arrangements, whereas we observe none in other structures. We find that the presence of vibrational excitations and their distribution along the molecule correlate with the observation of energetically low-lying molecular states. This correlation allows the explanation of the different numbers of vibrational signatures for molecules embedded within different structures as well as the bias asymmetry of the vibrational intensities within an individual molecule. Our observations are in agreement with the resonant enhancement of vibrations by the virtual excitation of electronic states

Slip statistics of dislocation avalanches under different loading modes

Slowly compressed microcrystals deform via intermittent slip events, observed as displacement jumps or stress drops. Experiments often use one of two loading modes: an increasing applied stress (stress driven, soft), or a constant strain rate (strain driven, hard). In this work we experimentally test the influence of the deformation loading conditions on the scaling behavior of slip events. It is found that these common deformation modes strongly affect time series properties, but not the scaling behavior of the slip statistics when analyzed with a mean-field model. With increasing plastic strain, the slip events are found to be smaller and more frequent when strain driven, and the slip-size distributions obtained for both drives collapse onto the same scaling function with the same exponents. The experimental results agree with the predictions of the used mean-field model, linking the slip behavior under different loading modes

Erforschung plasmachemischer Prozesse zur Polymerisation kolloidaler Systeme, Teilvorhaben Untersuchungen von plasmatechnischen Verfahren zur Polymerisation von micellaren Aggregaten ; Abschlussbericht

[no abstract available

Prediction of temperature induced shape deviations in dry milling

In this paper a model for a simulation based prediction of temperature induced shape deviations in dry milling is presented. A closed loop between Boolean material removal, process forces, heat flux and thermoelastic deformation is established. Therefore, an efficient dexel based machining simulation is extended by a contact zone analysis to model the local workpiece load. Based on the computed contact zone the cutting forces and heat flux are calculated using a semi-empirical process model. For a detailed consideration of the loads they are discretized and localized on the dexel-represented workpiece surface. A projection of the localized workpiece loads on the boundary of the finite element domain, taking into account the Boolean material removal during the process, allows the calculation of the current temperature and deformation of the workpiece. By transforming these thermomechanical characteristics back to the dexel-model a consideration in the machining simulation is possible. An extended contact zone analysis is developed for the prediction of the localized shape deviations. Finally, the results of the simulation are compared with measured data. The comparison shows that workpiece temperatures, workpiece deformation and shape deviations in different workpiece areas are predicted accurately.DFG/DE 447/90-2DFG/MA 1657/21-

Independence of Slip Velocities on Applied Stress in Small Crystals

Directly tracing the spatiotemporal dynamics of intermittent plasticity at the micro- and nanoscale reveals that the obtained slip dynamics are independent of applied stress over a range of up to ∼400 MPa, as well as being independent of plastic strain. Whilst this insensitivity to applied stress is unexpected for dislocation plasticity, the stress integrated statistical properties of both the slip size magnitude and the slip velocity follow known theoretical predictions for dislocation plasticity. Based on these findings, a link between the crystallographic slip velocities and an underlying dislocation avalanche velocity is proposed. Supporting dislocation dynamics simulations exhibit a similar regime during microplastic flow, where the mean dislocation velocity is insensitive to the applied stress. Combining both experimental and modeling observations, the results are discussed in a framework that firmly places the plasticity of nano- and micropillars in the microplastic regime of bulk crystals

Effective and flexible modeling approach to investigate various 3D Talbot carpets from a spatial finite mask

We present an effective modeling approach for a fast calculation of the Talbot carpet from an initially 2-dimensional mask pattern. The introduced numerical algorithm is based on a modified angular-spectrum method, in which it is possible to consider the border effects of the Talbot region from a mask with a finite aperture. The Bluestein’s fast Fourier transform (FFT) algorithm is applied to speed up the calculation. This approach allows as well to decouple the sampling points in the real space and the spatial frequency domain so that both parameters can be chosen independently. As a result an extended three-dimensional Talbot-carpet can be calculated with a minimized number of numerical steps and computation time, but still with high accuracy. The algorithm was applied to various 2-dimensional mask patterns and illumination setups. The influence of specific mask patterns to the resulting field intensity distribution is discussed