276 research outputs found
Shear-melting of a hexagonal columnar crystal by proliferation of dislocations
A hexagonal columnar crystal undergoes a shear-melting transition above a
critical shear rate or stress. We combine the analysis of the shear-thinning
regime below the melting with that of synchrotron X-ray scattering data under
shear and propose the melting to be due to a proliferation of dislocations,
whose density is determined by both techniques to vary as a power law of the
shear rate with a 2/3 exponent, as expected for a creep model of crystalline
solids. Moreover, our data suggest the existence under shear of a line hexatic
phase, between the columnar crystal and the liquid phase
Structure and Strength of Dislocation Junctions: An Atomic Level Analysis
The quasicontinuum method is used to simulate three-dimensional
Lomer-Cottrell junctions both in the absence and in the presence of an applied
stress. The simulations show that this type of junction is destroyed by an
unzipping mechanism in which the dislocations that form the junction are
gradually pulled apart along the junction segment. The calculated critical
stress needed for breaking the junction is comparable to that predicted by line
tension models. The simulations also demonstrate a strong influence of the
initial dislocation line directions on the breaking mechanism, an effect that
is neglected in the macroscopic treatment of the hardening effect of junctions.Comment: 4 pages, 3 figure
Finite Sized Atomistic Simulations of Screw Dislocations
The interaction of screw dislocations with an applied stress is studied using
atomistic simulations in conjunction with a continuum treatment of the role
played by the far field boundary condition. A finite cell of atoms is used to
consider the response of dislocations to an applied stress and this introduces
an additional force on the dislocation due to the presence of the boundary.
Continuum mechanics is used to calculate the boundary force which is
subsequently accounted for in the equilibrium condition for the dislocation.
Using this formulation, the lattice resistance curve and the associated Peierls
stress are calculated for screw dislocations in several close packed metals. As
a concrete example of the boundary force method, we compute the bow out of a
pinned screw dislocation; the line-tension of the dislocation is calculated
from the results of the atomistic simulations using a variational principle
that explicitly accounts for the boundary force.Comment: LaTex, 20 pages, 11 figure
Ab Initio Study of Screw Dislocations in Mo and Ta: A new picture of plasticity in bcc transition metals
We report the first ab initio density-functional study of screw
dislocations cores in the bcc transition metals Mo and Ta. Our results suggest
a new picture of bcc plasticity with symmetric and compact dislocation cores,
contrary to the presently accepted picture based on continuum and interatomic
potentials. Core energy scales in this new picture are in much better agreement
with the Peierls energy barriers to dislocation motion suggested by
experiments.Comment: 3 figures, 3 table
DUNDRUM-2: Prospective validation of a structured professional judgment instrument assessing priority for admission from the waiting list for a forensic mental health hospital
<p>Abstract</p> <p>Background</p> <p>The criteria for deciding who should be admitted first from a waiting list to a forensic secure hospital are not necessarily the same as those for assessing need. Criteria were drafted qualitatively and tested in a prospective 'real life' observational study over a 6-month period.</p> <p>Methods</p> <p>A researcher rated all those presented at the weekly referrals meeting using the DUNDRUM-1 triage security scale and the DUNDRUM-2 triage urgency scale. The key outcome measure was whether or not the individual was admitted.</p> <p>Results</p> <p>Inter-rater reliability and internal consistency for the DUNDRUM-2 were acceptable. The DUNDRUM-1 triage security score and the DUNDRUM-2 triage urgency score correlated r = 0.663. At the time of admission, after a mean of 23.9 (SD35.9) days on the waiting list, those admitted had higher scores on the DUNDRUM-2 triage urgency scale than those not admitted, with no significant difference between locations (remand or sentenced prisoners, less secure hospitals) at the time of admission. Those admitted also had higher DUNDRUM-1 triage security scores. At baseline the receiver operating characteristic area under the curve for a combined score was the best predictor of admission while at the time of admission the DUNDRUM-2 triage urgency score had the largest AUC (0.912, 95% CI 0.838 to 0.986).</p> <p>Conclusions</p> <p>The triage urgency items and scale add predictive power to the decision to admit. This is particularly true in maintaining equitability between those referred from different locations.</p
New Bending Algorithm for Field-Driven Molecular Dynamics
A field-driven bending method is introduced in this paper according to the coordinate transformation between straight and curved coordinates. This novel method can incorporate with the periodic boundary conditions in analysis along axial, bending, and transverse directions. For the case of small bending, the bending strain can be compatible with the beam theory. Consequently, it can be regarded as a generalized SLLOD algorithm. In this work, the bulk copper beam under bending is analyzed first by the novel bending method. The bending stress estimated here is well consistent to the results predicted by the beam theory. Moreover, a hollow nanowire is also analyzed. The zigzag traces of atomic stress and the corresponding 422 common neighbor type can be observed near the inner surface of the hollow nanowire, which values are increased with an increase of time. It can be seen that the novel bending method with periodic boundary condition along axial direction can provide a more physical significance than the traditional method with fixed boundary condition
Spin dynamics from time-dependent density functional perturbation theory
We present a new method to model spin-wave excitations in magnetic solids, based on the Liouville-Lanczos approach to time-dependent density functional perturbation theory. This method avoids computationally expensive sums over empty states and naturally deals with the coupling between spin and charge fluctuations, without ever explicitly computing charge-density susceptibilities. Spin-wave excitations are obtained with one Lanczos chain per magnon wave-number and polarization, avoiding the solution of the linear-response problem for every individual value of frequency, as other state-of-the-art approaches do. Our method is validated by computing magnon dispersions in bulk Fe and Ni, resulting in agreement with previous theoretical studies in both cases, and with experiment in the case of Fe. The disagreement in the case of Ni is also comparable with that of previous computations
Heterogeneous melting near the Thwaites Glacier grounding line
Thwaites Glacier represents 15% of the ice discharge from the West Antarctic Ice Sheet and influences a wider catchment. Because it is grounded below sea level, Thwaites Glacier is thought to be susceptible to runaway retreat triggered at the grounding line (GL) at which the glacier reaches the ocean. Recent ice-flow acceleration2,8 and retreat of the ice front and GL indicate that ice loss will continue. The relative impacts of mechanisms underlying recent retreat are however uncertain. Here we show sustained GL retreat from at least 2011 to 2020 and resolve mechanisms of ice-shelf melt at the submetre scale. Our conclusions are based on observations of the Thwaites Eastern Ice Shelf (TEIS) from an underwater vehicle, extending from the GL to 3 km oceanward and from the ice–ocean interface to the sea floor. These observations show a rough ice base above a sea floor sloping upward towards the GL and an ocean cavity in which the warmest water exceeds 2 °C above freezing. Data closest to the ice base show that enhanced melting occurs along sloped surfaces that initiate near the GL and evolve into steep-sided terraces. This pronounced melting along steep ice faces, including in crevasses, produces stratification that suppresses melt along flat interfaces. These data imply that slope-dependent melting sculpts the ice base and acts as an important response to ocean warming
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