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

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

The functional state of the kidneys and endothelial dysfunction in patients with arterial hypertension

Endothelial dysfunction (ED) is the leading pathogenetic link connecting the development of atherosclerosis, diabetes mellitus (DM) type 2, arterial hypertension (AH) and chronic kidney disease (CKD). In this regard, the integrated assessment of markers of endothelial dysfunction in patients at the early stages of hypertension based on kidney function seems important. The survey included 67 patients with hypertension (mean age 48.2±2.4 years) and 30 matched for sex and age healthy volunteers. The levels of markers of endothelial dysfunction of blood VEGF, endothelin-1 and renal damage - MAU, VEGF in the urine - were significantly higher in the group with AH. Correlation analysis showed the existence of a high degree of direct connection between the level of VEGF in the blood and the arterial pressure value, the degree of obesity, cholesterol, creatinine, MAU and negative correlation with VEGF and glomerular filtration rate (GFR). We also found a positive correlation of endothelin-1 and VEGF in the blood. Similarly, there was a positive relationship between the levels of VEGF in the urine and the systolic AH, MAU, uric acid, and the negative one - with GFR. The value of the MAU is directly dependent on the level of diastolic blood pressure and creatinine, and it was inversely proportional to GFR value. Thus, in patients with hypertension endothelin-1 and VEGF in the blood are markers of endothelial dysfunction responsible for the adverse cardiovascular prognosis, and the level of MAU and VEGF in urine correlating with the degree of decrease in kidney function and high blood pressure are markers of adverse cardiorenal relationship

Energetics and atomic mechanisms of dislocation nucleation in strained epitaxial layers

We study numerically the energetics and atomic mechanisms of misfit dislocation nucleation and stress relaxation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Relaxation processes from coherent to incoherent states for different transition paths are studied using interatomic potentials of Lennard-Jones type and a systematic saddle point and transition path search method. The method is based on a combination of repulsive potential minimization and the Nudged Elastic Band method. For a final state with a single misfit dislocation, the minimum energy path and the corresponding activation barrier are obtained for different misfits and interatomic potentials. We find that the energy barrier decreases strongly with misfit. In contrast to continuous elastic theory, a strong tensile-compressive asymmetry is observed. This asymmetry can be understood as manifestation of asymmetry between repulsive and attractive branches of pair potential and it is found to depend sensitively on the form of the potential.Comment: 11 pages, 9 figures, to appear in Phys. Rev.