X‐ray reflectivity from curved liquid interfaces

X‐ray reflectivity studies of the structure of liquid–vapour and liquid–liquid interfaces at modern sources, such as free‐electron lasers, are currently impeded by the lack of dedicated liquid surface diffractometers. It is shown that this obstacle can be overcome by an alternative experimental approach that uses the natural curvature of a liquid drop for variation of the angle of incidence. Two modes of operation are shown: (i) sequential reflectivity measurements by a nanometre beam and (ii) parallel acquisition of large ranges of a reflectivity curve by micrometre beams. The feasibility of the two methods is demonstrated by studies of the Hg/vapour, H₂O/vapour and Hg/0.1 M NaF interface. The obtained reflectivity curves match the data obtained by conventional techniques up to 5α_c in micro‐beam mode and up to 35α_c in nano‐beam mode, allowing observation of the Hg layering peak.     

An atomic scale characterization of coupled grain boundary motion in silicon bicrystals

The mechanical response of symmetric tilt grain boundaries (GBs) in silicon bicrystals under shear loading are characterized using molecular dynamics simulations. It is seen that under shear, high-angle GBs namely Σ5 and Σ13 having a rotation axis [0 0 1] demonstrate coupled GB motion, such that the displacement of grains parallel to the GB interface is accompanied by normal GB motion. An atomic-scale characterization revealed that concerted rotations of silicon tetrahedra within the GB are the primary mechanisms leading to the coupled GB motion. Interestingly, so far, this phenomenon has only been examined in detail for metallic systems. A distinguishing feature of the coupled GB motion observed for the silicon symmetric tilt bicrystals as compared to metallic bicrystals is the fact that in the absence of shear, spontaneous coupled motion is not observed at high temperatures.     

Markierungsprobleme bei der Messung von Verweilzeitspektren in Hochdruckhydrieranlagen

Es wird über Untersuchungen des Verweilzeitverhaltens der flüssigen Phase in einer kleintechnichen Hochdruckhydrieranlage berichtet. Die Messungen wurden mit Hilfe des radioaktiven Nuklids ⁸²Br in Form von Methylenbromid (CH₂Br₂) durchgeführt. Untersucht wurde das Verweilzeitverhalten bei verschiedenen Durchsätzen und unterschiedlichen Betriebsweisen der Anlage, wobei Temperaturen gewählt wurden, bei denen keine Hydrierreaktionen ablaufen.     

Electronic structure calculations and strong correlations: A model study

Metals with strong correlations are a major challenge for realistic electronic structure calculations. The complexity of the systems under consideration precludes a direct fully microscopic treatment by means of the theoretical and computational methods available at present. The present paper analyzes the applicability and restrictions of common approximation schemes by comparing their predictions for a model pertinent to heavy fermion metals to the exact solution. The criteria chosen for the assessment are the density distribution in the ground state as well as the energy scale for low-lying excitations.