Free energy of the bcc-liquid interface and the Wulff shape as predicted by the Phase-Field Crystal model

The Euler-Lagrange equation of the phase-field crystal (PFC) model has been solved under appropriate boundary conditions to obtain the equilibrium free energy of the body centered cubic crystal-liquid interface for 18 orientations at various reduced temperatures in the range $\epsilon\in\left[0,0.5\right]$. While the maximum free energy corresponds to the $\left\{ 100\right\}$ orientation for all $\epsilon$ values, the minimum is realized by the $\left\{ 111\right\}$ direction for small $\epsilon\,(<0.13)$, and by the $\left\{ 211\right\}$ orientation for higher $\epsilon$. The predicted dependence on the reduced temperature is consistent with the respective mean field critical exponent. The results are fitted with an eight-term Kubic harmonic series, and are used to create stereographic plots displaying the anisotropy of the interface free energy. We have also derived the corresponding Wulff shapes that vary with increasing $\epsilon$ from sphere to a polyhedral form that differs from the rhombo-dodecahedron obtained previously by growing a bcc seed until reaching equilibrium with the remaining liquid

Hydrodynamic theory of freezing: Nucleation and polycrystalline growth

Structural aspects of crystal nucleation in undercooled liquids are explored using a nonlinear hydrodynamic theory of crystallization proposed recently [G. I. Toth et al., J. Phys.: Condens. Matter 26, 055001 (2014)], which is based on combining fluctuating hydrodynamics with the phase-field crystal theory. We show that in this hydrodynamic approach not only homogeneous and heterogeneous nucleation processes are accessible, but also growth front nucleation, which leads to the formation of new (differently oriented) grains at the solid-liquid front in highly undercooled systems. Formation of dislocations at the solid-liquid interface and interference of density waves ahead of the crystallization front are responsible for the appearance of the new orientations at the growth front that lead to spherulite-like nanostructures

Hydrogenation of CO on supported Rh catalysts

In contrast to classical Field-Programmable Gate Arrays (FPGAs), partial and run-time reconfigurable (RTR) FPGAs can selectively reconfigure partitions of its hardware almost immediately while it is still powered and operative. In this way, RTR FPGAs combine the flexibility of software with the high efficiency of hardware. However, their potential cannot be fully exploited due to the increased complexity of the design process, and the intricacy to generate partial reconfigurations. FPGAs are often seen as a single auxiliary area to accelerate algorithms for specific problems. However, when several RTR partitions are implemented and combined with a processor system, new opportunities and challenges appear due to the creation of a heterogeneous RTR embedded system-on-chip (SoC). The aim of this thesis is to investigate how the flexibility, reusability, and productivity in the design process of partial and RTR embedded SoCs can be improved to enable research and development of novel applications in areas such as hardware acceleration, dynamic fault-tolerance, self-healing, self-awareness, and self-adaptation. To address this question, this thesis proposes a solution based on modular reconfigurable IP-cores and design-and-reuse principles to reduce the design complexity and maximize the productivity of such FPGA-based SoCs. The research presented in this thesis found inspiration in several related topics and sciences such as reconfigurable computing, dependability and fault-tolerance, complex adaptive systems, bio-inspired hardware, organic and autonomic computing, psychology, and machine learning. The outcome of this thesis demonstrates that the proposed solution addressed the research question and enabled investigation in initially unexpected fields. The particular contributions of this thesis are: (1) the RecoBlock SoC concept and platform with its flexible and reusable array of RTR IP-cores, (2) a simplified method to transform complex algorithms modeled in Matlab into relocatable partial reconfigurations adapted to an improved RecoBlock IP-core architecture, (3) the self-healing RTR fault-tolerant (FT) schemes, especially the Upset-Fault-Observer (UFO) that reuse available RTR IP-cores to self-assemble hardware redundancy during runtime, (4) the concept of Cognitive Reconfigurable Hardware (CRH) that defines a development path to achieve self-adaptation and cognitive development, (5) an adaptive self-aware and fault-tolerant RTR SoC that learns to adapt the RTR FT schemes to performance goals under uncertainty using rule-based decision making, (6) a method based on online and model-free reinforcement learning that uses a Q-algorithm to self-optimize the activation of dynamic FT schemes in performance-aware RecoBlock SoCs. The vision of this thesis proposes a new class of self-adaptive and cognitive hardware systems consisting of arrays of modular RTR IP-cores. Such a system becomes self-aware of its internal performance and learns to self-optimize the decisions that trigger the adequate self-organization of these RTR cores, i.e., to create dynamic hardware redundancy and self-healing, particularly while working in uncertain environments.Partiell och run-time rekonfigurering (RTR) betyder att en del av en integrerad krets kan konfigureras om, medan den resterande delens operation kan fortlöpa. Moderna Field Programmable Gate Array (FPGA) kretsar är ofta partiell och run-time rekonfigurerbara och kombinerar därmed mjukvarans flexibilitet med hårdvarans effektivitet. Tyvärr hindrar dock den ökade designkomplexiteten att utnyttja dess fulla potential. Idag ses FPGAer mest som hårdvaruacceleratorer, men helt nya möjligheter uppstår genom att kombinera ett multiprocessorsystem med flera rekonfigurerbara partitioner som oberoende av varandra kan omkonfigureras under systemoperation. Målet med avhandlingen är att undersöka hur utvecklingsprocessen för partiella och run-time rekonfigurerbara FPGAer kan förbättras för att möjliggöra forskning och utveckling av nya tillämpningar i områden som hårdvaruacceleration, själv-läkande och själv-adaptiva system. I avhandlingen föreslås att en lösning baserad på modulära rekonfigurerbara hårdvarukärnor kombinerad med principer för återanvändbarhet kan förenkla komplexiteten av utvecklingsprocessen och leda till en högre produktivitet vid utvecklingen av inbyggda run-time rekonfigurerbara system. Forskningen i avhandlingen inspirerades av flera relaterade områden, så som rekonfigurerbarhet, tillförlitlighet och feltolerans, komplexa adaptiva system, bio-inspirerad hårdvara, organiska och autonoma system, psykologi och maskininlärning. Avhandlingens resultat visar att den föreslagna lösningen har potential inom olika tillämpningsområden. Avhandlingen har följande bidrag: (1) RecoBlock system-på-kisel plattformen bestående av flera rekonfigurerbara hårdvarukärnor, (2) en förenklad metod för att implementera Matlab modeller i rekonfigurerbara partitioner, (3) metoder för själv-läkande RTR feltoleranta system, t. ex. Upset-Fault-Observer, som själv-skapar hårdvaruredundans under operation, (4) utvecklandet av konceptet för kognitiv rekonfigurerbar hårdvara, (5) användningen av konceptet och plattformen för att implementera kretsar som kan användas i en okänd omgivning på grund av förmågan att fatta regel-baserade beslut, och (6) en förstärkande inlärnings-metod som använder en Q-algoritm för dynamisk feltolerans i prestanda-medvetna RecoBlock SoCs. Avhandlingens vision är en ny klass av själv-adaptiva och kognitiva hårdvarusystem bestående av modulära run-time rekonfigurerbara hårdvarukärnor. Dessa system blir själv-medvetna om sin interna prestanda och kan genom inlärning optimera sina beslut för själv-organisation av de rekonfigurerbara kärnorna. Därmed skapas dynamisk hårdvaruredundans och självläkande system som har bättre förutsättningar att kunna operera i en okänd omgivning.QC 20151201</p

Heterogeneous nucleation of/on nanoparticles: a density functional study using the phase-field crystal model

Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the crystalline phase appears via heterogeneous nucleation in/on the precursor cluster. Herein, we review recent results by a simple dynamical density functional theory, the phase-field crystal model, for (precursor-mediated) homogeneous and heterogeneous nucleation of nanocrystals. It will be shown that the mismatch between the lattice constants of the nucleating crystal and the substrate plays a decisive role in determining the contact angle and nucleation barrier, which were found to be non-monotonic functions of the lattice mismatch. Time dependent studies are essential as investigations based on equilibrium properties often cannot identify the preferred nucleation pathways. Modeling of these phenomena is essential for designing materials on the basis of controlled nucleation and/or nano-patterning

Phase-field crystal modeling of heteroepitaxy and exotic modes of crystal nucleation

We review recent advances made in modeling heteroepitaxy, two-step nucleation, and nucleation at the growth front within the framework of a simple dynamical density functional theory, the Phase-Field Crystal (PFC) model. The crystalline substrate is represented by spatially confined periodic potentials. We investigate the misfit dependence of the critical thickness in the Stranski–Krastanov growth mode in isothermal studies. Apparently, the simulation results for stress release via the misfit dislocations fit better to the People–Bean model than to the one by Matthews and Blakeslee. Next, we investigate structural aspects of two-step crystal nucleation at high undercoolings, where an amorphous precursor forms in the first stage. Finally, we present results for the formation of new grains at the solid-liquid interface at high supersaturations / supercoolings, a phenomenon termed Growth Front Nucleation (GFN). Results obtained with diffusive dynamics (applicable to colloids) and with a hydrodynamic extension of the PFC theory (HPFC, developed for simple liquids) will be compared. The HPFC simulations indicate two possible mechanisms for GFN

Measurement of the forward charged particle pseudorapidity density in pp collisions at √s=8 TeV using a displaced interaction point

The pseudorapidity density of charged particles dN(ch)/deta is measured by the TOTEM experiment in pp collisions at sqrt(s) = 8 TeV within the range 3.9 0 MeV/c, produced in inelastic interactions with at least one charged particle in -7 < eta < -6 or 3.7 < eta <4.8 . The dN(ch)/deta has been found to decrease with |eta|, from 5.11 +- 0.73 at eta = 3.95 to 1.81 +- 0.56 at eta= - 6.925. Several MC generators are compared to the data and are found to be within the systematic uncertainty of the measurement

Measurement of elastic pp scattering at √s=8 TeV in the Coulomb–nuclear interference region: determination of the ρ -parameter and the total cross-section

The TOTEM experiment at the CERN LHC has measured elastic proton-proton scattering at the centre-of- mass energy √s = 8 TeV and four-momentum transfers squared, |t|, from 6 × 10−4 GeV2 to 0.2 GeV2. Near the lower end of the t-interval the differential cross-section is sensitive to the interference between the hadronic and the electromagnetic scattering amplitudes. This article presents the elastic cross-section measurement and the constraints it imposes on the functional forms of the modulus and phase of the hadronic elastic amplitude. The data exclude the tradi- tional Simplified West and Yennie interference formula that requires a constant phase and a purely exponential modu- lus of the hadronic amplitude. For parametrisations of the hadronic modulus with second- or third-order polynomials in the exponent, the data are compatible with hadronic phase functions giving either central or peripheral behaviour in the impact parameter picture of elastic scattering. In both cases, the ρ-parameter is found to be 0.12 ± 0.03. The results for the total hadronic cross-section are σtot = (102.9 ± 2.3) mb and (103.0 ± 2.3) mb for central and peripheral phase for- mulations, respectively. Both are consistent with previous TOTEM measurements

First measurement of elastic, inelastic and total cross-section at √s=13 TeV by TOTEM and overview of cross-section data at LHC energies: TOTEM Collaboration

The TOTEM collaboration has measured the proton-proton total cross section at $\sqrt{s}=13$ TeV with a luminosity-independent method. Using dedicated $\beta^{*}=90$ m beam optics, the Roman Pots were inserted very close to the beam. The inelastic scattering rate has been measured by the T1 and T2 telescopes during the same LHC fill. After applying the optical theorem the total proton-proton cross section is $\sigma_{\rm tot}=(110.6 \pm 3.4$) mb, well in agreement with the extrapolation from lower energies. This method also allows one to derive the luminosity-independent elastic and inelastic cross sections: $\sigma_{\rm el} = (31.0 \pm 1.7)$ mb and $\sigma_{\rm inel} = (79.5 \pm 1.8)$ mb

Recent Developments in Modeling Heteroepitaxy/Heterogeneous Nucleation by Dynamical Density Functional Theory

Crystallization of supersaturated liquids usually starts by epitaxial growth or by heterogeneous nucleation on foreign surfaces. Herein, we review recent advances made in modeling heteroepitaxy and heterogeneous nucleation on flat/modulated surfaces and nanoparticles within the framework of a simple dynamical density functional theory, known as the phase-field crystal model. It will be shown that the contact angle and the nucleation barrier are nonmonotonous functions of the lattice mismatch between the substrate and the crystalline phase. In continuous cooling studies for substrates with lattice mismatch, we recover qualitatively the Matthews–Blakeslee mechanism of stress release via the misfit dislocations. The simulations performed for particle-induced freezing will be confronted with recent analytical results, exploring thus the validity range of the latter. It will be demonstrated that time-dependent studies are essential, as investigations based on equilibrium properties often cannot identify the preferred nucleation pathways. Modeling of these phenomena is essential for designing materials on the basis of controlled nucleation and/or nano-patterning