408 research outputs found
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
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.
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 screw dislocations in binary
tungsten-transition metal alloys (WTM) were investigated using
first principles electronic structure calculations. The periodic quadrupole
approach was applied to model the structure of 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 elastic constant and
increase of elastic anisotropy A=. Alloying W with a group
VIIIA transition metal changes the structure of the dislocation core from
symmetric to asymmetric, similar to results obtained for WRe
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
An Introduction to Nuclear Supersymmetry: a Unification Scheme for Nuclei
The main ideas behind nuclear supersymmetry are presented, starting from the
basic concepts of symmetry and the methods of group theory in physics. We
propose new, more stringent experimental tests that probe the supersymmetry
classification in nuclei and point out that specific correlations should exist
for particle transfer intensities among supersymmetric partners. We also
discuss possible ways to generalize these ideas to cases where no dynamical
symmetries are present. The combination of these theoretical and experimental
studies may play a unifying role in nuclear phenomena.Comment: 40 pages, 11 figures, lecture notes `VIII Hispalensis International
Summer School: Exotic Nuclear Physics', Oromana, Sevilla, Spain, June 9-21,
200
Effects of noradrenaline and lipopolysaccharide exposure on mitochondrial respiration in alveolar macrophages
Report of the Study Group on Recruitment Variability in North Sea Planktivorous Fish (SGRECVAP)
Metabolic, cardiac and renal effects of the slow hydrogen sulfide-releasing molecule GYY4137 during resuscitated septic shock in swine with pre-existing coronary artery disease
This is the author accepted manuscript. The final version is available from the publisher via the DOI in this record.Published Ahead of Print, 19 January 2017Decreased levels of endogenous hydrogen sulfide (H2S) contribute to atherosclerosis, whereas equivocal data are available on H2S effects during sepsis. Moreover, H2S improved glucose utilization in anaesthetized, ventilated, hypothermic mice, but normothermia and/or sepsis blunted this effect. The metabolic effects of H2S in large animals are controversial. Therefore, we investigated the effects of the H2S donor GYY4137 during resuscitated, fecal peritonitis-induced septic shock in swine with genetically and diet-induced coronary artery disease (CAD). 12 and 18 hours after peritonitis induction, pigs received either GYY4137 (10 mg kg, n = 9) or vehicle (n = 8). Before, at 12 and 24 hours of sepsis, we assessed left ventricular (pressure-conductance catheters) and renal (creatinine clearance, blood NGAL levels) function. Endogenous glucose production and glucose oxidation were derived from the plasma glucose isotope and the expiratory CO2/CO2 enrichment during continuous i.v. 1,2,3,4,5,6-C6-glucose infusion. GYY4137 significantly increased aerobic glucose oxidation, which coincided with higher requirements of exogenous glucose to maintain normoglycemia, as well as significantly lower arterial pH and decreased base excess. Apart from significantly lower cardiac eNOS expression and higher troponin levels, GYY4137 did not significantly influence cardiac and kidney function or the systemic inflammatory response. During resuscitated septic shock in swine with CAD, GYY4137 shifted metabolism to preferential carbohydrate utilization. Increased troponin levels are possibly due to reduced local NO availability. Cautious dosing, the timing of GYY4137 administration and interspecies differences most likely account for the absence of any previously described anti-inflammatory or organ-protective effects of GYY4137 in this model
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
Effects of pretreatment hypothermia during resuscitated porcine hemorrhagic shock
OBJECTIVES: Accidental hypothermia increases mortality and morbidity after hemorrhage, but controversial data are available on the effects of therapeutic hypothermia. Therefore, we tested the hypothesis whether moderate pretreatment hypothermia would beneficially influence organ dysfunction during long-term, porcine hemorrhage and resuscitation. DESIGN: Prospective, controlled, randomized study. SETTING: University animal research laboratory. SUBJECTS: Twenty domestic pigs of either gender. INTERVENTIONS: Using an extracorporeal heat exchanger, anesthetized and instrumented animals were maintained at 38 degrees C, 35 degrees C, or 32 degrees C core temperature and underwent 4 hours of hemorrhage (removal of 40% of the blood volume and subsequent blood removal/retransfusion to maintain mean arterial pressure at 30 mm Hg). Resuscitation comprised of hydroxyethyl starch and norepinephrine infusion titrated to maintain mean arterial pressure at preshock values. MEASUREMENTS AND MAIN RESULTS: Before, immediately at the end of, and 12 and 22 hours after hemorrhage, we measured systemic and regional hemodynamics (portal vein, hepatic and right kidney artery ultrasound flow probes) and oxygen transport, and nitric oxide and cytokine production. Hemostasis was assessed by rotation thromboelastometry. Postmortem biopsies were analyzed for histomorphology (hematoxylin and eosin staining) and markers of apoptosis (kidney Bcl-xL and caspase-3 expression). Hypothermia at 32 degrees C attenuated the shock-related lactic acidosis but caused metabolic acidosis, most likely resulting from reduced carbohydrate oxidation. Although hypothermia did not further aggravate shock-related coagulopathy, it caused a transitory attenuation of kidney and liver dysfunction, which was ultimately associated with reduced histological damage and more pronounced apoptosis. CONCLUSIONS: During long-term porcine hemorrhage and resuscitation, moderate pretreatment hypothermia was associated with a transitory attenuation of organ dysfunction and less severe histological tissue damage despite more pronounced metabolic acidosis. This effect is possibly due to a switch from necrotic to apoptotic cell death, ultimately resulting from reduced tissue energy deprivation during the shock phase
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