Abstract: Thermoelectric materials and magnetocaloric materials are promising candidates for solid-state refrigeration applications. The combination of thermoelectric and magnetocaloric effects could potentially lead to more efficient refrigeration techniques. We designed and successfully synthesized Gd/YbAl3 composites using a YbAl3 matrix with good low-temperature thermoelectric performance and Gd microspheres with a high magnetocaloric performance, using a sintering condition of 750 degrees C and 50 MPa. Using aberration-corrected scanning transmission electron microscopy (STEM), it was discovered that the heterointerface between Gd and YbAl 3 is composed of five sequential interfacial layers: GdAl3, GdAl2, GdAl, Gd3Al2, and Gd3Al. The diffusion of Al atoms plays a crucial role in the formation of these interfacial layers, while Yb or Gd do not participate in the interlayer diffusion. This work provides the essential structural information for further optimizing and designing high-performance composites for thermoelectric-magnetocaloric hybrid refrigeration applications. (C) 2020 Elsevier B.V. All rights reserved.

Abstract: Hetero-nanocrystals consisting of a CdSe core and a giant CdS shell have shown remarkable optical properties which are promising for applications in opto-electrical devices. Since these properties sensitively depend on the size and shape, a morphological characterization is of high interest. Here, we present a High Angle Annular Dark Field Scanning Transmission Electron Microscopy (HAADF-STEM) study of CdSe (core) / CdS (giant shell) hetero-nanocrystals. Electron tomography reveals that the nanocrystals have a bullet shape, either ending in a tip or a small dip, and that the CdSe core is positioned closer to the tip (or dip) than to the hexagonal base. Based on a high resolution HAADF-STEM study, we were able to determine all the surface facets. We present a heuristic model for the different growth stages of the CdS crystal around the CdSe core.

Abstract: Crystallographic shear (CS) planes provide a new structure-generation mechanism in the anion-deficient perovskites containing lone-pair cations. Pb2Sr2Bi2Fe6O16, a new n = 6 representative of the AnBnO3n2 homologous series of the perovskite-based ferrites with the CS structure, has been synthesized using the solid-state technique. The structure is built of perovskite blocks with a thickness of four FeO6 octahedra spaced by double columns of FeO5 edge-sharing distorted tetragonal pyramids, forming 1/2[110](101)p CS planes (space group Pnma, a = 5.6690(2) Å, b = 3.9108(1) Å, c = 32.643(1) Å). Pb2Sr2Bi2Fe6O16 features a wealth of microstructural phenomena caused by the flexibility of the CS planes due to the variable ratio and length of the constituting fragments with {101}p and {001}p orientation. This leads to the formation of waves, hairpins, Γ-shaped defects, and inclusions of the hitherto unknown layered anion-deficient perovskites Bi2(Sr,Pb)Fe3O8.5 and Bi3(Sr,Pb)Fe4O11.5. Using a combination of diffraction, imaging, and spectroscopic transmission electron microscopy techniques this complex microstructure was fully characterized, including direct determination of positions, chemical composition, and coordination number of individual atomic species. The complex defect structure makes these perovskites particularly similar to the CS structures in ReO3-type oxides. The flexibility of the CS planes appears to be a specific feature of the Sr-based system, related to the geometric match between the SrO perovskite layers and the {100}p segments of the CS planes.

Abstract: The perfect as well as the defect structure of several members of the superconducting family HgBa2Can-1CunO2n+2+delta have been studied in detail by electron diffraction and high-resolution electron microscopy Identification of the cation configuration is possible, even in the defect regions, with the help of computer simulations. The fine structure of several defects is analyzed in detail, the most common defect being the intergrowth of slabs corresponding to different n values in the title formula. In general, however, the crystals are of a high perfection, particularly for the lower n members. The occurrence of double (HgO)delta layers is seen occasionally, indicating the possible existence of a material with a double mercury layer. Some of these defects are possibly related to recently discovered anomalies at 250 K in these compounds.

Abstract: Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but the underlying mechanisms remain unclear. Using computer simulations, we try to shed light on the mechanism of selectivity, based on aquaporins (AQPs), i.e. transmembrane protein channels transferring external H 2 O 2 and other reactive oxygen species, created e.g. by CAPs, to the cell interior. Specifically, we perform molecular dynamics simulations for the permeation of H 2 O 2 through AQP1 (one of the members of the AQP family) and the palmitoyl-oleoyl-phosphatidylcholine (POPC) phospholipid bilayer (PLB). The free energy barrier of H 2 O 2 across AQP1 is lower than for the POPC PLB, while the permeability coefficient, calculated using the free energy and diffusion rate profiles, is two orders of magnitude higher. This indicates that the delivery of H 2 O 2 into the cell interior should be through AQP. Our study gives a better insight into the role of AQPs in the selectivity of CAPs for treating cancer cells.

Abstract: The high-temperature superconductor YBa2Cu3O6+δ consists of two main structural units—a bilayer of CuO2 planes that are central to superconductivity and a CuO2+δ chain layer. Although the functional role of the planes and chains has long been established, most probes integrate over both, which makes it difficult to distinguish the contribution of each. Here we use electron energy loss spectroscopy to directly resolve the plane and chain contributions to the electronic structure in YBa2Cu3O6 and YBa2Cu3O7. We directly probe the charge transfer of holes from the chains to the planes as a function of oxygen content, and show that the change in orbital occupation of Cu is large in the chain layer but modest in CuO2 planes, with holes in the planes doped primarily into the O 2p states. These results provide direct insight into the local electronic structure and charge transfers in this important high-temperature superconductor.

Abstract: An epitaxial PbTiO3 thin film grown on self-organized crystalline SrRuO3 nanowires deposited on a DyScO3 substrate with ordered DyO and ScO2 chemical terminations is investigated by transmission electron microscopy. In this PbTiO3/SrRuO3/DyScO3 heterostructure, the SrRuO3 nanowires are assumed to grow on only one type of substrate termination. Here, we report on the structure, morphology, and chemical composition analysis of this heterostructure. Electron energy loss spectroscopy reveals the exact termination sequence in this complex structure. The energy loss near-edge structure of the Ti-L-2,L-3, Sc-L-2,L-3, and O K edges shows intrinsic interfacial electronic reconstruction. Furthermore, PbTiO3 domain walls are observed to start at the end of the nanowires resulting in atomic steps on the film surface. (C) 2013 AIP Publishing LLC.

Abstract: Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure.

Abstract: Cold atmospheric pressure plasmas in and in contact with liquids represent a growing field of research for various applications. Understanding the interactions between the plasma generated species and the liquid is crucial. In this work we perform molecular dynamics (MD) simulations based on a quantum mechanical method, i.e. density-functional based tight-binding (DFTB), to examine the interactions of OH radicals and O atoms in bulk water. Our calculations reveal that the transport of OH radicals through water is not only governed by diffusion, but also by an equilibrium reaction of H-abstraction with water molecules. Furthermore, when two OH radicals encounter each other, they either form a stable cluster, or react, resulting in the formation of a new water molecule and an O atom. In addition,
the O atoms form either oxywater (when in singlet configuration) or they remain stable in solution (when in triplet configuration), stressing the important role that O atoms can play in aqueous solution, and in contact with biomolecules. Our observations are in line with both experimental and ab initio results from the literature.