480 research outputs found
Bond-order potential for simulations of extended defects in tungsten
We present a bond-order potential (BOP) for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure and atomistic techniques. Two variants of the BOP were constructed and extensively tested against accurate first-principles methods in order to assess the potentials\u27 reliability and applicability. A comparison of the BOP with a central-force potential is used to demonstrate that a correct description of directional mixed covalent and metallic bonds is crucial for a successful and fully transferable model. The potentials are applied in studies of low-index surfaces, symmetrical tilt grain boundaries, and dislocations
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
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
Stability estimates for resolvents, eigenvalues and eigenfunctions of elliptic operators on variable domains
We consider general second order uniformly elliptic operators subject to
homogeneous boundary conditions on open sets parametrized by
Lipschitz homeomorphisms defined on a fixed reference domain .
Given two open sets , we estimate the
variation of resolvents, eigenvalues and eigenfunctions via the Sobolev norm
for finite values of , under
natural summability conditions on eigenfunctions and their gradients. We prove
that such conditions are satisfied for a wide class of operators and open sets,
including open sets with Lipschitz continuous boundaries. We apply these
estimates to control the variation of the eigenvalues and eigenfunctions via
the measure of the symmetric difference of the open sets. We also discuss an
application to the stability of solutions to the Poisson problem.Comment: 34 pages. Minor changes in the introduction and the refercenes.
Published in: Around the research of Vladimir Maz'ya II, pp23--60, Int. Math.
Ser. (N.Y.), vol. 12, Springer, New York 201
Indian Ocean marine biogeochemical variability and its feedback on simulated South Asia climate
We investigate the effect of variable marine biogeochemical light absorption on Indian Ocean sea surface temperature (SST) and how this affects the South Asian climate. In twin experiments with a regional Earth system model, we found that the average SST is lower over most of the domain when variable marine biogeochemical light absorption is taken into account, compared to the reference experiment with a constant light attenuation coefficient equal to 0.06âmâ1. The most significant deviations (more than 1ââC) in SST are observed in the monsoon season. A considerable cooling of subsurface layers occurs, and the thermocline shifts upward in the experiment with the activated biogeochemical impact. Also, the phytoplankton primary production becomes higher, especially during periods of winter and summer phytoplankton blooms. The effect of altered SST variability on climate was investigated by coupling the ocean models to a regional atmosphere model. We find the largest effects on the amount of precipitation, particularly during the monsoon season. In the Arabian Sea, the reduction of the transport of humidity across the Equator leads to a reduction of the large-scale precipitation in the eastern part of the basin, reinforcing the reduction of the convective precipitation. In the Bay of Bengal, it increases the large-scale precipitation, countering convective precipitation decline. Thus, the key impacts of including the full biogeochemical coupling with corresponding light attenuation, which in turn depends on variable chlorophyll a concentration, include the enhanced phytoplankton primary production, a shallower thermocline, and decreased SST and water temperature in subsurface layers, with cascading effects upon the model ocean physics which further translates into altered atmosphere dynamics
Interaction of the hydrogen sulfide system with the oxytocin system in the injured mouse heart.
This is the final version. Available from the publisher via the DOI in this record.BACKGROUND: Both the hydrogen sulfide/cystathionine-Îł-lyase (H2S/CSE) and oxytocin/oxytocin receptor (OT/OTR) systems have been reported to be cardioprotective. H2S can stimulate OT release, thereby affecting blood volume and pressure regulation. Systemic hyper-inflammation after blunt chest trauma is enhanced in cigarette smoke (CS)-exposed CSE-/- mice compared to wildtype (WT). CS increases myometrial OTR expression, but to this point, no data are available on the effects CS exposure on the cardiac OT/OTR system. Since a contusion of the thorax (Txt) can cause myocardial injury, the aim of this post hoc study was to investigate the effects of CSE-/- and exogenous administration of GYY4137 (a slow release H2S releasing compound) on OTR expression in the heart, after acute on chronic disease, of CS exposed mice undergoing Txt. METHODS: This study is a post hoc analysis of material obtained in wild type (WT) homozygous CSE-/- mice after 2-3 weeks of CS exposure and subsequent anesthesia, blast wave-induced TxT, and surgical instrumentation for mechanical ventilation (MV) and hemodynamic monitoring. CSE-/- animals received a 50 ÎŒg/g GYY4137-bolus after TxT. After 4h of MV, animals were exsanguinated and organs were harvested. The heart was cut transversally, formalin-fixed, and paraffin-embedded. Immunohistochemistry for OTR, arginine-vasopressin-receptor (AVPR), and vascular endothelial growth factor (VEGF) was performed with naĂŻve animals as native controls. RESULTS: CSE-/- was associated with hypertension and lower blood glucose levels, partially and significantly restored by GYY4137 treatment, respectively. Myocardial OTR expression was reduced upon injury, and this was aggravated in CSE-/-. Exogenous H2S administration restored myocardial protein expression to WT levels. CONCLUSIONS: This study suggests that cardiac CSE regulates cardiac OTR expression, and this effect might play a role in the regulation of cardiovascular function.German Research FoundationIGradUUlm University (Herta-Narthorff-Programm
Defect-induced incompatibility of elastic strains: dislocations within the Landau theory of martensitic phase transformations
In dislocation-free martensites the components of the elastic strain tensor
are constrained by the Saint-Venant compatibility condition which guarantees
continuity of the body during external loading. However, in dislocated
materials the plastic part of the distortion tensor introduces a displacement
mismatch that is removed by elastic relaxation. The elastic strains are then no
longer compatible in the sense of the Saint-Venant law and the ensuing
incompatibility tensor is shown to be proportional to the gradients of the Nye
dislocation density tensor. We demonstrate that the presence of this
incompatibility gives rise to an additional long-range contribution in the
inhomogeneous part of the Landau energy functional and to the corresponding
stress fields. Competition amongst the local and long-range interactions
results in frustration in the evolving order parameter (elastic) texture. We
show how the Peach-Koehler forces and stress fields for any distribution of
dislocations in arbitrarily anisotropic media can be calculated and employed in
a Fokker-Planck dynamics for the dislocation density. This approach represents
a self-consistent scheme that yields the evolutions of both the order parameter
field and the continuous dislocation density. We illustrate our method by
studying the effects of dislocations on microstructure, particularly twinned
domain walls, in an Fe-Pd alloy undergoing a martensitic transformation.Comment: 24 pages, submitted to Phys. Rev. B (changes from v1 include mainly
incorporation of discrete slip systems; densities of crystal dislocations are
now tracked explicitly
The mixed problem for the Laplacian in Lipschitz domains
We consider the mixed boundary value problem or Zaremba's problem for the
Laplacian in a bounded Lipschitz domain in R^n. We specify Dirichlet data on
part of the boundary and Neumann data on the remainder of the boundary. We
assume that the boundary between the sets where we specify Dirichlet and
Neumann data is a Lipschitz surface. We require that the Neumann data is in L^p
and the Dirichlet data is in the Sobolev space of functions having one
derivative in L^p for some p near 1. Under these conditions, there is a unique
solution to the mixed problem with the non-tangential maximal function of the
gradient of the solution in L^p of the boundary. We also obtain results with
data from Hardy spaces when p=1.Comment: Version 5 includes a correction to one step of the main proof. Since
the paper appeared long ago, this submission includes the complete paper,
followed by a short section that gives the correction to one step in the
proo
Modelling avalanches in martensites
Solids subject to continuous changes of temperature or mechanical load often
exhibit discontinuous avalanche-like responses. For instance, avalanche
dynamics have been observed during plastic deformation, fracture, domain
switching in ferroic materials or martensitic transformations. The statistical
analysis of avalanches reveals a very complex scenario with a distinctive lack
of characteristic scales. Much effort has been devoted in the last decades to
understand the origin and ubiquity of scale-free behaviour in solids and many
other systems. This chapter reviews some efforts to understand the
characteristics of avalanches in martensites through mathematical modelling.Comment: Chapter in the book "Avalanches in Functional Materials and
Geophysics", edited by E. K. H. Salje, A. Saxena, and A. Planes. The final
publication is available at Springer via
http://dx.doi.org/10.1007/978-3-319-45612-6_
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