812 research outputs found
Graphing and Grafting Graphene: Classifying Finite Topological Defects
The structure of finite-area topological defects in graphene is described in
terms of both the direct honeycomb lattice and its dual triangular lattice.
Such defects are equivalent to cutting out a patch of graphene and replacing it
with a different patch with the same number of dangling bonds. An important
subset of these defects, bound by a closed loop of alternating 5- and
7-membered carbon rings, explains most finite-area topological defects that
have been experimentally observed. Previously unidentified defects seen in
scanning tunneling microscope (STM) images of graphene grown on SiC are
identified as isolated divacancies or divacancy clusters
Probabilistic Gradients for Fast Calibration of Differential Equation Models
Calibration of large-scale differential equation models to observational or
experimental data is a widespread challenge throughout applied sciences and
engineering. A crucial bottleneck in state-of-the art calibration methods is
the calculation of local sensitivities, i.e. derivatives of the loss function
with respect to the estimated parameters, which often necessitates several
numerical solves of the underlying system of partial or ordinary differential
equations. In this paper we present a new probabilistic approach to computing
local sensitivities. The proposed method has several advantages over classical
methods. Firstly, it operates within a constrained computational budget and
provides a probabilistic quantification of uncertainty incurred in the
sensitivities from this constraint. Secondly, information from previous
sensitivity estimates can be recycled in subsequent computations, reducing the
overall computational effort for iterative gradient-based calibration methods.
The methodology presented is applied to two challenging test problems and
compared against classical methods
Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study
A first-principles-based model is developed to investigate the influence of
lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3
(PSN). Lead vacancies generate large, inhomogeneous, electric fields that
reduce barriers between energy minima for different polarization directions.
This naturally explains why relaxors with significant lead vacancy
concentrations have broadened dielectric peaks at lower temperatures, and why
lead vacancies smear properties in the neighborhood of the ferroelectric
transition in PSN. We also reconsider the conventional wisdom that lead
vacancies reduce the magnitude of dielectric response.Comment: 11 pages, 1 figur
Enhancement of piezoelectricity in a mixed ferroelectric
We use first-principles density-functional total energy and polarization
calculations to calculate the piezoelectric tensor at zero temperature for both
cubic and simple tetragonal ordered supercells of Pb_3GeTe_4. The largest
piezoelectric coefficient for the tetragonal configuration is enhanced by a
factor of about three with respect to that of the cubic configuration. This can
be attributed to both the larger strain-induced motion of cations relative to
anions and higher Born effective charges in the tetragonal case. A normal mode
decomposition shows that both cation ordering and local relaxation weaken the
ferroelectric instability, enhancing piezoelectricity.Comment: 5 pages, revtex, 2 eps figure
First-principles-based simulations of relaxor ferroelectrics
The phenomenology of Pb(B,B')O3 perovskite-based relaxor ferroelectrics (RFE) is reviewed, with emphasis on the relationship between chemical short-range order and the formation of polar nanoregions in the temperature range between the "freezing" temperature, Tf, and the Burns temperature, TB. Results are presented for first-principles-based effective Hamiltonian simulations of Pb(Sc½Nb½)O3 (PSN), and simulations that were done with empirically modified variants of the PSN Hamiltonian. Arbitrarily increasing the magnitudes of local electric fields, caused by an increase in chemical disorder, broadens the dielectric peak, and reduces the ferroelectric (FE) transition temperature; and sufficiently strong local fields suppress the transition. Similar, but more dramatically glassy results are obtained by using the PSN dielectric model with a distribution of local fields that is appropriate for Pb(Mg⅓Nb⅔)O3 (PMN). The results of these simulations, and reviewed experimental data, strongly support the view that within the range Tf < T < TB, polar nanoregions are essentially the same as chemically ordered regions. In PSN a ferroelectric phase transition occurs, but in PMN, a combination of experimental and computational results indicate that pinning from local fields is strong enough to suppress the transition and glassy freezing is observed
The Sleep Or Mood Novel Adjunctive therapy (SOMNA) trial: a study protocol for a randomised controlled trial evaluating an internet-delivered cognitive behavioural therapy program for insomnia on outcomes of standard treatment for depression in men
BACKGROUND: Insomnia is a significant risk factor for depression onset, can result in more disabling depressive illness, and is a common residual symptom following treatment cessation that can increase the risk of relapse. Internet-based cognitive behavioural therapy for insomnia has demonstrated efficacy and acceptability to men who are less likely than women to seek help in standard care. We aim to evaluate whether internet delivered cognitive behavioural therapy for insomnia as an adjunct to a standard depression therapeutic plan can lead to improved mood outcomes.METHODS/DESIGN: Male participants aged 50Â years or more, meeting Diagnostic and Statistical Manual of Mental Disorders criteria for current Major Depressive Episode and/or Dysthymia and self-reported insomnia symptoms, will be screened to participate in a single-centre double-blind randomised controlled trial with two parallel groups involving adjunctive internet-delivered cognitive behavioural therapy for insomnia and an internet-based control program. The trial will consist of a nine-week insomnia intervention period with a six-month follow-up period. During the insomnia intervention period participants will have their depression management coordinated by a psychiatrist using standard guideline-based depression treatments. The study will be conducted in urban New South Wales, Australia, where 80 participants from primary and secondary care and direct from the local community will be recruited. The primary outcome is change in the severity of depressive symptoms from baseline to week 12. DISCUSSION: This study will provide evidence on whether a widely accessible, evidence-based, internet-delivered cognitive behavioural therapy for insomnia intervention can lead to greater improvements than standard treatment for depression alone, in a group who traditionally do not readily access psychotherapy. The study is designed to establish effect size, feasibility and processes associated with implementing e-health solutions alongside standard clinical care, to warrant undertaking a larger more definitive clinical trial.Trial registration: Australian and New Zealand Clinical Trials Registry ACTRN12612000985886.The study is supported by beyondblue: the national depression and anxiety
initiative National Priority Driven Research Program and funded through a
donation from the Movember Foundation
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