Atomistic studies of transformation pathways and energetics in plutonium

One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating candidate pathways and studying their energetics to garner insight into instabilities and energy barriers. The purpose of this work is to investigate the energetics of two transformation pathways for the delta to alpha' transformation in Pu that were recently proposed [Lookman et al., Phys. Rev. Lett. 100:145504, 2008] on the basis of symmetry. These pathways require the presence of either an intermediate hexagonal closed-packed (hcp) structure or a simple hexagonal (sh) structure. A subgroup of the parent fcc and the intermediate hexagonal structure, which has trigonal symmetry, facilitates the transformation to the intermediate hcp or sh structure. Phonons then break the translational symmetry from the intermediate hcp or sh structure to the final monoclinic symmetry of the alpha' structure. We perform simulations using the modified embedded atom method (MEAM) for Pu to investigate these candidate pathways. Our main conclusion is that the path via hcp is energetically favored and the volume change for both pathways essentially occurs in the second step of the transformation, i.e. from the intermediate sh or hcp to the monoclinic structure. Our work also highlights the deficiency of the current state-of-the-art MEAM potential in capturing the anisotropy associated with the lower symmetry monoclinic structure.Comment: 12 pages, 5 figures, accepted for publication in Philos. Ma

Miocene tectonics of the Maramures area (Northern Romania): implications for the Mid-Hungarian fault zone

The interplay between the emplacement of crustal blocks (e.g. "ALCAPA”, "Tisza”, "Dacia”) and subduction retreat is a key issue for understanding the Miocene tectonic history of the Carpathians. Coeval thrusting and basin formation is linked by transfer zones, such as the Mid-Hungarian fault zone, which seperates ALCAPA from Tisza-Dacia. The presented study provides new kinematic data from this transfer zone. Early Burdigalian (20.5 to ∼18.5Ma) SE-directed thrusting of the easternmost tip of ALCAPA (Pienides), over Tisza-Dacia is linked to movements along the Mid-Hungarian fault zone and the Periadriatic line, accommodating the lateral extrusion of ALCAPA. Minor Late Burdigalian (∼18.5 to 16Ma) NE-SW extension is interpreted as related to back-arc extension. Post Burdigalian (post-16Ma) NE-SW shortening and NW-SE extension correlate with "soft collision” of Tisza-Dacia with the European foreland coupled with southward migration of active subduction. During this stage the Bogdan-Voda and Dragos-Voda faults were kinematically linked to the Mid-Hungarian fault zone. Sinistral transpression (16 to 12Ma) at the Bogdan-Voda fault was followed by sinistral transtension (12-10Ma) along the coupled Bogdan-Dragos-Voda fault system. During the transtensional stage left-lateral offset was reduced eastwards by SW trending normal faults, the fault system finally terminating in an extensional horse-tail spla

Functional integration of natural killer cells in a microfluidically perfused liver on-a-chip model.

OBJECTIVE The liver acts as an innate immunity-dominant organ and natural killer (NK) cells, are the main lymphocyte population in the human liver. NK cells are in close interaction with other immune cells, acting as the first line of defense against pathogens, infections, and injury. A previously developed, three-dimensional, perfused liver-on-a-chip comprised of human cells was used to integrate NK cells, representing pivotal immune cells during liver injury and regeneration. The objective of this study was to integrate functional NK cells in an in vitro model of the human liver and assess utilization of the model for NK cell-dependent studies of liver inflammation. RESULTS NK cells from human blood and liver specimen were isolated by Percoll separation with subsequent magnetic cell separation (MACS), yielding highly purified blood and liver derived NK cells. After stimulation with toll-like-receptor (TLR) agonists (lipopolysaccharides, Pam3CSK4), isolated NK cells showed increased interferon (IFN)-gamma secretion. To study the role of NK cells in a complex hepatic environment, these cells were integrated in the vascular compartment of a microfluidically supported liver-on-a-chip model in close interaction with endothelial and resident macrophages. Successful, functional integration of NK cells was verified by immunofluorescence staining (NKp46), flow cytometry analysis and TLR agonist-dependent secretion of interleukin (IL)-6 and tumor necrosis factor (TNF)-alpha. Lastly, we observed that inflammatory activation of NK cells in the liver-on-a-chip led to a loss of vascular barrier integrity. Overall, our data shows the first successful, functional integration of NK cells in a liver-on-a-chip model that can be utilized to investigate NK cell-dependent effects on liver inflammation in vitro

On the incompatibility of strains and its application to mesoscopic studies of plasticity

Structural transitions are invariably affected by lattice distortions. If the body is to remain crack-free, the strain field cannot be arbitrary but has to satisfy the Saint-Venant compatibility constraint. Equivalently, an incompatibility constraint consistent with the actual dislocation network has to be satisfied in media with dislocations. This constraint can be incorporated into strain-based free energy functionals to study the influence of dislocations on phase stability. We provide a systematic analysis of this constraint in three dimensions and show how three incompatibility equations accommodate an arbitrary dislocation density. This approach allows the internal stress field to be calculated for an anisotropic material with spatially inhomogeneous microstructure and distribution of dislocations by minimizing the free energy. This is illustrated by calculating the stress field of an edge dislocation and comparing it with that of an edge dislocation in an infinite isotropic medium. We outline how this procedure can be utilized to study the interaction of plasticity with polarization and magnetization.Comment: 6 pages, 2 figures; will appear in Phys. Rev.

Sulfatsaure Böden im niedersächsischen Küstenholozän - Umweltrelevanz und aktuelle Herausforderungen

Sulfatsaure Böden kommen in Niedersachsen vornehmlich in den Watten, Marschen und Mooren der Küstenregionen vor und führen dort zu bedeutenden Problemen bei Bauvorhaben wie Windparks oder Trassenplanungen. Ursache dieser Probleme sind hohe, geogen bedingte Gehalte an reduzierten anorganischen Schwefelverbindungen (v. a. Eisensulfide wie Pyrit). Ursprünglich gelangte der Schwefel in Form von Sulfat aus Brack- bzw. Meerwasser in diese jungen, holozänen Ablagerungen. Dabei handelt es sich überwiegend um meist kalkarme, aber tonreiche Sedimente und über- bzw. durchschlickte Niedermoortorfe. Unter wassergesättigten, anaeroben Bedingungen wurde das Sulfat reduziert und zusammen mit Eisen als Pyrit über lange Zeit wegen konstant hoher Grundwasserstände konserviert. Probleme treten dann auf, wenn die Böden entwässert und/oder aus dem natürlichen Verbund herausgenommen werden. Bei der daraus resultierenden Belüftung des Bodenmaterials wird Pyrit oxidiert und erhebliche Mengen an Sulfat und Säure werden freigesetzt. Ein „potentiell sulfatsaurer Boden“ wird so zu einem „aktuell sulfatsauren Boden“. Das hohe Gefährdungspotenzial sulfatsaurer Böden ergibt sich durch die extreme Versauerung (pH < 4,0) des Bodens bzw. Baggergutes, die Pflanzenschäden verursacht oder sogar Pflanzenwachstum verhindert, sowie durch deutlich erhöhte Sulfat- und Schwermetallkonzentrationen im Boden- bzw. Sickerwasser, hohe Gehalte an betonschädlichen Stoffen und eine hohe Korrosionsgefahr für Stahlkonstruktionen. Zur Gefahrenminimierung bedürfen in den betroffenen Gebieten alle Baumaßnahmen mit Grundwasserabsenkungen und/oder Bodenaushub einer fachlichen Planung und Begleitung, inkl. Probenahme und Analytik. Dabei bestehen mehrere Herausforderungen. Zum einen ist die Pyritverbreitung häufig sehr fleckenhaft und nicht streng an die Art des Ausgangsmaterials gebunden, was die vorherige Identifizierung erschwert. Dasselbe gilt für die Neutralisationskapazität dieser Böden, die häufig sehr niedrig ist, so dass ein hohes Säurebildungspotenzial zur Ausbildung eines aktuell sulfatsauren Bodens führen kann. Zudem müssen aufgrund der oft geringen Tragfähigkeit dieser Böden relativ große Baugruben ausgehoben und mit Sand rückverfüllt werden, so dass viel potentiell sulfatsaures Bodenmaterial in kurzer Zeit anfällt, und Pyritoxidation und Versauerung laufen oft sehr schnell ab

The influence of transition metal solutes on dislocation core structure and values of Peierls stress and barrier in tungsten

Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of $1/2$ screw dislocations in binary tungsten-transition metal alloys (W$_{1-x}$TM$_{x}$) were investigated using first principles electronic structure calculations. The periodic quadrupole approach was applied to model the structure of $1/2$ dislocation. Alloying with transition metals was modeled using the virtual crystal approximation and the applicability of this approach was assessed by calculating the equilibrium lattice parameter and elastic constants of the tungsten alloys. Reasonable agreement was obtained with experimental data and with results obtained from the conventional supercell approach. Increasing the concentration of a transition metal from the VIIIA group, i.e. the elements in columns headed by Fe, Co and Ni, leads to reduction of the $C^\prime$ elastic constant and increase of elastic anisotropy A=$C_{44}/C^\prime$. Alloying W with a group VIIIA transition metal changes the structure of the dislocation core from symmetric to asymmetric, similar to results obtained for W$_{1-x}$Re$_{x}$ alloys in the earlier work of Romaner {\it et al} (Phys. Rev. Lett. 104, 195503 (2010))\comments{\cite{WRECORE}}. In addition to a change in the core symmetry, the values of the Peierls stress and barrier are reduced. The latter effect could lead to increased ductility in a tungsten-based alloy\comments{\cite{WRECORE}}. Our results demonstrate that alloying with any of the transition metals from the VIIIA group should have similar effect as alloying with Re.Comment: 12 pages, 8 figures, 3 table

Assembled Plastid and Mitochondrial Genomes, as well as Nuclear Genes, Place the Parasite Family Cynomoriaceae in the Saxifragales

Cynomoriaceae, one of the last unplaced families of flowering plants, comprise one or two species or subspecies of root parasites that occur from the Mediterranean to the Gobi Desert. Using Illumina sequencing, we assembled the mitochondrial and plastid genomes as well as some nuclear genes of a Cynomorium specimen from Italy. Selected genes were also obtained by Sanger sequencing from individuals collected in China and Iran, resulting in matrices of 33 mitochondrial, 6 nuclear, and 14 plastid genes and rDNAs enlarged to include a representative angiosperm taxon sampling based on data available in GenBank. We also compiled a new geographic map to discern possible discontinuities in the parasites' occurrence. Cynomorium has large genomes of 13.70-13.61 (Italy) to 13.95-13.76 pg (China). Its mitochondrial genome consists of up to 49 circular subgenomes and has an overall gene content similar to that of photosynthetic angiosperms, while its plastome retains only 27 of the normally 116 genes. Nuclear, plastid and mitochondrial phylogenies place Cynomoriaceae in Saxifragales, and we found evidence for several horizontal gene transfers from different hosts, as well as intracellular gene transfers

Assembled Plastid and Mitochondrial Genomes, as well as Nuclear Genes, Place the Parasite Family Cynomoriaceae in the Saxifragales

Cynomoriaceae, one of the last unplaced families of flowering plants, comprise one or two species or subspecies of root parasites that occur from the Mediterranean to the Gobi Desert. Using Illumina sequencing, we assembled the mitochondrial and plastid genomes as well as some nuclear genes of a Cynomorium specimen from Italy. Selected genes were also obtained by Sanger sequencing from individuals collected in China and Iran, resulting in matrices of 33 mitochondrial, 6 nuclear, and 14 plastid genes and rDNAs enlarged to include a representative angiosperm taxon sampling based on data available in GenBank. We also compiled a new geographic map to discern possible discontinuities in the parasites' occurrence. Cynomorium has large genomes of 13.70-13.61 (Italy) to 13.95-13.76 pg (China). Its mitochondrial genome consists of up to 49 circular subgenomes and has an overall gene content similar to that of photosynthetic angiosperms, while its plastome retains only 27 of the normally 116 genes. Nuclear, plastid and mitochondrial phylogenies place Cynomoriaceae in Saxifragales, and we found evidence for several horizontal gene transfers from different hosts, as well as intracellular gene transfers

Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W

Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a compact, non-degenerate core with an associated Peierls stress between 1.7 and 2.8 GPa. However, a full picture of the dynamic behavior of dislocations can only be gained by using more efficient atomistic simulations based on semiempirical interatomic potentials. In this paper we assess the suitability of five different potentials in terms of static properties relevant to screw dislocations in pure W. As well, we perform molecular dynamics simulations of stress-assisted glide using all five potentials to study the dynamic behavior of screw dislocations under shear stress. Dislocations are seen to display thermally-activated motion in most of the applied stress range, with a gradual transition to a viscous damping regime at high stresses. We find that one potential predicts a core transformation from compact to dissociated at finite temperature that affects the energetics of kink-pair production and impacts the mechanism of motion. We conclude that a modified embedded-atom potential achieves the best compromise in terms of static and dynamic screw dislocation properties, although at an expense of about ten-fold compared to central potentials