Two Approaches to Dislocation Nucleation in the Supported Heteroepitaxial Equilibrium Islanding Phenomenon

We study the dislocation formation in 2D nanoscopic islands with two methods, the Molecular Static method and the Phase Field Crystal method. It is found that both methods indicate the same qualitative stages of the nucleation process. The dislocations nucleate at the film-substrate contact point and the energy decreases monotonously when the dislocations are farther away from the island-wetting film contact points than the distance of the highest energy barrier.Comment: 4 page

Equilibrium Shape and Size of Supported Heteroepitaxial Nanoislands

We study the equilibrium shape, shape transitions and optimal size of strained heteroepitaxial nanoislands with a two-dimensional atomistic model using simply adjustable interatomic pair potentials. We map out the global phase diagram as a function of substrate-adsorbate misfit and interaction. This phase diagram reveals all the phases corresponding to different well-known growth modes. In particular, for large enough misfits and attractive substrate there is a Stranski-Krastanow regime, where nano-sized islands grow on top of wetting films. We analyze the various terms contributing to the total island energy in detail, and show how the competition between them leads to the optimal shape and size of the islands. Finally, we also develop an analytic interpolation formula for the various contributions to the total energy of strained nanoislands.Comment: 9 pages, 7 figure

R&D and productivity in OECD firms and industries: A hierarchical meta-regression analysis

The relationship between R&D investment and firm/industry productivity has been investigated widely following seminal contributions by Zvi Griliches and others from late 1970s onwards. We aim to provide a systematic synthesis of the evidence, using 1253 estimates from 65 primary studies that adopt the so-called primal approach. In line with prior reviews, we report that the average elasticity and rate-of-return estimates are positive. In contrast to prior reviews, however, we report that: (i) the estimates are smaller and more heterogeneous than what has been reported before; (ii) residual heterogeneity remains high among firm-level estimates even after controlling for moderating factors; (iii) firm-level rates of return and within-industry social returns to R&D are small and do not differ significantly despite theoretical predictions of higher social returns; and (iv) the informational content of both elasticity and rate-of-return estimates needs to be interpreted cautiously. We conclude by highlighting the implications of these findings for future research and evidence-based policy

Equilibrium shape and dislocation nucleation in strained epitaxial nanoislands

We study numerically the equilibrium shapes, shape transitions and dislocation nucleation of small strained epitaxial islands with a two-dimensional atomistic model, using simple interatomic pair potentials. We first map out the phase diagram for the equilibrium island shapes as a function of island size (up to N = 105 atoms) and lattice misfit with the substrate and show that nanoscopic islands have four generic equilibrium shapes, in contrast with predictions from the continuum theory of elasticity. For increasing substrate-adsorbate attraction, we find islands that form on top of a finite wetting layer as observed in Stranski-Krastanow growth. We also investigate energy barriers and transition paths for transitions between different shapes of the islands and for dislocation nucleation in initially coherent islands. In particular, we find that dislocations nucleate spontaneously at the edges of the adsorbate-substrate interface above a critical size or lattice misfit.Comment: 4 pages, 3 figures, uses wrapfig.sty and epsfig.st

Stress release mechanisms for Cu on Pd(111) in the submonolayer and monolayer regimes

We study the strain relaxation mechanisms of Cu on Pd(111) up to the monolayer regime using two different computational methodologies, basin-hopping global optimization and energy minimization with a repulsive bias potential. Our numerical results are consistent with experimentally observed layer-by-layer growth mode. However, we find that the structure of the Cu layer is not fully pseudomorphic even at low coverages. Instead, the Cu adsorbates forms fcc and hcp stacking domains, separated by partial misfit dislocations. We also estimate the minimum energy path and energy barriers for transitions from the ideal epitaxial state to the fcc-hcp domain pattern.Comment: 4 pages, 4 figure

Splitting fields and general differential Galois theory

An algebraic technique is presented that does not use results of model theory and makes it possible to construct a general Galois theory of arbitrary nonlinear systems of partial differential equations. The algebraic technique is based on the search for prime differential ideals of special form in tensor products of differential rings. The main results demonstrating the work of the technique obtained are the theorem on the constructedness of the differential closure and the general theorem on the Galois correspondence for normal extensions..Comment: 33 pages, this version coincides with the published on

Minimum energy paths for dislocation nucleation in strained epitaxial layers

We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to incoherent states for different transition paths are determined using saddle point search based on a combination of repulsive potential minimization and the Nudged Elastic Band method. The minimum energy barrier leading to a final state with a single misfit dislocation nucleation is determined. A strong tensile-compressive asymmetry is observed. This asymmetry can be understood in terms of the qualitatively different transition paths for the tensile and compressive strains.Peer reviewe

Global transition path search for dislocation formation in Ge on Si(001)

Global optimization of transition paths in complex atomic scale systems is addressed in the context of misfit dislocation formation in a strained Ge film on Si(001). Such paths contain multiple intermediate minima connected by minimum energy paths on the energy surface emerging from the atomic interactions in the system. The challenge is to find which intermediate states to include and to construct a path going through these intermediates in such a way that the overall activation energy for the transition is minimal. In the numerical approach presented here, intermediate minima are constructed by heredity transformations of known minimum energy structures and by identifying local minima in minimum energy paths calculated using a modified version of the nudged elastic band method. Several mechanisms for the formation of a 90{\deg} misfit dislocation at the Ge-Si interface are identified when this method is used to construct transition paths connecting a homogeneously strained Ge film and a film containing a misfit dislocation. One of these mechanisms which has not been reported in the literature is detailed. The activation energy for this path is calculated to be 26% smaller than the activation energy for half loop formation of a full, isolated 60{\deg} dislocation. An extension of the common neighbor analysis method involving characterization of the geometrical arrangement of second nearest neighbors is used to identify and visualize the dislocations and stacking faults

Quantum corrections in the Boltzmann conductivity of graphene and their sensitivity to the choice of formalism

Semiclassical spin-coherent kinetic equations can be derived from quantum theory with many different approaches (Liouville equation based approaches, nonequilibrium Green's functions techniques, etc.). The collision integrals turn out to be formally different, but coincide in textbook examples as well as for systems where the spin-orbit coupling is only a small part of the kinetic energy like in related studies on the spin Hall effect. In Dirac cone physics (graphene, surface states of topological insulators like Bi_{1-x}Sb_x, Bi_2Te_3 etc.), where this coupling constitutes the entire kinetic energy, the difference manifests itself in the precise value of the electron-hole coherence originated quantum correction to the Drude conductivity $\sim e^2/h * \ell k_F$. The leading correction is derived analytically for single and multilayer graphene with general scalar impurities. The often neglected principal value terms in the collision integral are important. Neglecting them yields a leading correction of order $(\ell k_F)^{-1}$, whereas including them can give a correction of order $(\ell k_F)^0$. The latter opens up a counterintuitive scenario with finite electron-hole coherent effects at Fermi energies arbitrarily far above the neutrality point regime, for example in the form of a shift $\sim e^2/h$ that only depends on the dielectric constant. This residual conductivity, possibly related to the one observed in recent experiments, depends crucially on the approach and could offer a setting for experimentally singling out one of the candidates. Concerning the different formalisms we notice that the discrepancy between a density matrix approach and a Green's function approach is removed if the Generalized Kadanoff-Baym Ansatz in the latter is replaced by an anti-ordered version.Comment: 31 pages, 1 figure. An important sign error has been rectified in the principal value terms in equation (52) in the vN & NSO expression. It has no implications for the results on the leading quantum correction studied in this paper. However, for the higher quantum corrections studied in arXiv:1304.3929 (see comment in the latter) the implications are crucia

Interrelation of adipokines with functional state of kidneys in patients with metabolic syndrome

© 2016 Shulkina et al.The aim of this study was to evaluate the effect of adipokines on the formation of kidney disease in patients with obesity and hypertension. The survey included 87 patients with hypertension (stage 1-2): with obesity (n = 67), without obesity (n = 20). In control group, there were 25 obese patients without hypertension and metabolic changes and 30 healthy persons (mean age 48.2 ± 2.4 years). We investigated the relationship between leptin, resistin, and integral indices of renal damage (glomerular filtration rate [GFR], microalbuminuria [MAU], vascular endothelial growth factor [VEGF]). In obese patients without clinical signs of renal disease, a decrease in GFR was detected in 44.7% of respondents. Levels of leptin and resistin, markers of renal damage (MAU, VEGF), were significantly higher in the group of obesity. Correlation analysis showed the existence of a high degree of direct connection between the level of adipokines and HOMA index, triglycerides (TG), MAU, VEGF in the urine, and a negative correlation with GFR. There was a direct positive relationship between the level of MAU and VEGF in the urine with levels of blood pressure, uric acid, and a negative one with GFR. Levels of MAU and VEGF in urine can be considered as early markers of renal dysfunction in obese patients. The decrease in GFR in patients with obesity was associated with increased levels of leptin and resistin. So, in patients with MS and hypertension, reduction of GFR is linked with the increase in leptin and resistin that is accompanied with the increase of VEGF in urine and MAU. In non-obese patients with hypertension obesity and MS, the increase of VEGF in urine is detected ealier that increase of MAU and reduction of GFR