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We establish an approach to compute linear-response functions to elucidate heat waves and non-local thermal transport. The theory is able to describe the response of a system to external heat sources that are nonuniform in space and time. The response functions are computed using equilibrium molecular-dynamics simulations of an Ar crystal modeled using the standard Lennard–Jones potential. It is shown that for low temperatures and short length scales, transport can be partially or even completely ballistic, with the response primarily limited by the group velocity of lattice waves. By contrast, at longer length scales and higher temperatures, the response functions correspond more closely to diffusive transport characteristic of Fourier's law. It is also shown how the effective thermal conductivity can be determined in a partially ballistic regime. The results demonstrate the known reduction in the effective thermal conductivity observed when system dimensions are smaller than the mean-free path for lattice waves. Finally, we show how the determination of relevant response functions can be used to model heating of a crystal without requiring additional atomic-scale simulations. Differences between computed results and predictions from Fourier's law represent wave-like, partially ballistic transport. [ABSTRACT FROM AUTHOR]

The equilibrium shape of nanoparticles is investigated to elucidate the various core–shell morphologies observed in a bimetallic system associating two immiscible metals, iron and gold, that crystallize in the bcc and fcc lattices, respectively. Fe–Au core–shell nanoparticles present a crystalline Fe core embedded in a polycrystalline Au shell, with core and shell morphologies both depending on the Au/Fe volume ratio. A model is proposed to calculate the energy of these nanoparticles as a function of the Fe volume, Au/Fe volume ratio, and the core and shell shape, using the density functional theory-computed energy densities of the metal surfaces and of the two possible Au/Fe interfaces. Three driving forces leading to equilibrium shapes were identified: the strong adhesion of Au on Fe, the minimization of the Au/Fe interface energy that promotes one of the two possible interface types, and the Au surface energy minimization that promotes a 2D–3D Stranski–Krastanov-like transition of the shell. For a low Au/Fe volume ratio, the wetting is the dominant driving force and leads to the same polyhedral shape for the core and the shell, with an octagonal section. For a large Au/Fe ratio, the surface and interface energy minimizations can act independently to form an almost cube-shaped Fe core surrounded by six Au pyramids. The experimental nanoparticle shapes are well reproduced by the model, for both low and large Au/Fe volume ratios. [ABSTRACT FROM AUTHOR]

In this study, we investigated the role of redox potential in the ability of nano-synthesis by plasma–liquid interactions. From redox potential, a parameter featured the standard Gibbs free energy, and the equilibrium constant of a reduction reaction can be determined. Our calculation showed that the reactions of AuCl 4 − / Au 0 with a redox potential of 1.0 V and Cu 2 + / Cu 0 of 0.34 V have equilibrium constants of approximately 10 50 and 10 11 , respectively. The results are significant to explain the failure in the copper nanoparticle synthesis in the process of nucleation through the Lamer theory. To compare these results to experimental data, the nanoparticles synthesized in a mixed solution of AuCl 4 − and Cu 2 + by AC glow discharge were characterized. The experimental results showed that there were only gold nanoparticles synthesized even though the concentration of gold ions is 200 times smaller. Other results of silver and platinum nanoparticles were also agreeable to the theory. Our findings provide a prediction to explain the ability in the nano-synthesis by plasma in contact with liquid for any noble metals. [ABSTRACT FROM AUTHOR]

The Z-pinch configuration offers the promise of a compact fusion device owing to its simple geometry, unity beta, and absence of external magnetic field coils. Increasing the axial current compresses the plasma, resulting in a rapid rise of the fusion reaction rate. Historically, the Z pinch has been plagued by fast growing instabilities that limit plasma lifetimes. Recent progress has resulted from investigating approaches that provide stability. One approach exploits sheared-flow stabilization to produce an equilibrium Z pinch, which sustains the compressed plasma state for durations much longer than other plasma timescales. Recent experimental and simulation results encourage pursuit of the stabilized Z pinch to explore its fusion performance limits. [ABSTRACT FROM AUTHOR]

We apply an exact analytical model to demonstrate that multiple particle systems can bind in nontouching, minimum energy equilibrium configurations. It is predicted that such systems may self-assemble due entirely to electrostatic interactions without the aid of external forces. We demonstrate the potential energy equilibria for ternary systems where the effective dipoles cancel and the anomalous electrostatic forces are described by interactions between higher order multipoles. [ABSTRACT FROM AUTHOR]

Recently, considerable attention has been paid to exploring the full potential of molecular spintronics; application based on all-carbon devices has drawn much attention. Whether the equilibrium conductance of linear carbon atomic chains (CAC) has an even-odd oscillation (EOO) or reversed EOO (REOO) behavior is critically important but still an open problem. Its answer will in large part determine various transport properties of the junction. Here, we systematically study the spin-dependent electron transport through CAC bridging of two perfect zigzag graphene nanoribbons (ZGNRs) using a nonequilibrium Green's function approach combined with density functional theory calculations. As well as EOO and disappearing EOO, the equilibrium conductance shows an unexpected REOO in the all-carbon junctions, depending strongly on the position and tilting angle of the CAC bridging the gap. The REOO is due to a resonant state that occurs between even-numbered CAC and the ZGNR lead, whereas odd-numbered CAC case has no such resonant state. It indicates that the physical origin of REOO is different from that of EOO. Moreover, the REOO behavior is robust against variations in lead width and CAC length. Our findings may help in designing CAC spintronic on-chip all-carbon devices with various functionalities. [ABSTRACT FROM AUTHOR]

In this paper, we develop an analytic model based on the theory of virtual-source emission-diffusion (VS-ED) to describe ambipolar current conduction in ultrathin black phosphorus (BP) field-effect transistors (FETs). Unlike the VS model which is strictly applicable to quasiballistic devices, the VS-ED model can be applied to long-channel devices with drift-diffusive transport. The model comprehends the in-plane band structure anisotropy in BP, as well as the asymmetry in electron and hole current conduction characteristics. The model also includes the effect of Schottky-type source/drain contact resistances, which are voltage-dependent and can significantly limit current conduction in the on-state in BP FETs. Model parameters are extracted using measured data of back-gated BP transistors with gate lengths of 1000 nm and 300 nm with BP thicknesses of 7.3 nm and 8.1 nm, and for the temperature range 180–298 K. Compared to previous BP models that are validated only for room temperature and near-equilibrium bias conditions (low drain-source voltage), we demonstrate an excellent agreement between the model and data over a broad range of bias and temperature values. The model is also validated against numerical technology computer-aided design data of back- and top-gated BP transistors with a channel length of 300 nm and a thickness of 8.1 nm. The model is implemented in Verilog-A, and the capability of the model to handle both dc and transient circuit simulations is demonstrated using SPECTRE. The model not only provides physical insight into technology-device interaction in BP transistors but can also be used to design and optimize BP-based circuits using a standard hierarchical circuit simulator. [ABSTRACT FROM AUTHOR]

The coherent Ising machine (CIM) has attracted attention as one of the most effective Ising computing architectures for solving large-scale optimization problems because of its scalability and high-speed computational ability. The CIM is a non-equilibrium open-dissipative system, so the theories and techniques of classical equilibrium thermodynamics cannot be directly applied to it. Our research group has adapted these theories and techniques to work with the CIM. Here, we focus on an infinite loading Hopfield model, which is a canonical frustrated model of Ising computation. We derive a macroscopic equation to elucidate the relation between critical memory capacity and normalized pump rate in the CIM-implemented Hopfield model. [ABSTRACT FROM AUTHOR]

Multiplepoints of equilibrium (MPE) have recently been observed in single layer active magnetic regenerators (AMRs) using first order magnetic materials (FOMs). Here, we describe experiments using three multilayer MnFeP1-xAsx FOM regenerator beds characterized under a range of applied loads and rejection temperatures. Thermal performance and the impacts of MPE are evaluated via heating and cooling experiments where the rejection (hot side) temperature is varied in a range from 283 K to 300 K. With fixed operating conditions, we find multiple points of equilibrium for steady-state spans as a function of warm rejection temperature. The results indicate a significant impact of MPE on the heating and cooling temperature span for a multilayer MnFeP1-xAsx FOM regenerator. Unlike single material FOM tests where MPEs tend to disappear as load is increased (or span reduced), with the layered AMRs, MPEs can be significant even with small temperature span conditions. [ABSTRACT FROM AUTHOR]

First order transition material (FOM) usually exhibits magnetocaloric effects in a narrow temperature range which complicates their use in an active magnetic regenerator (AMR) refrigerator. In addition, the magnetocaloric effect in first order materials can vary with field and temperature history of the material. This study examines the behavior of a MnFe(P,Si) FOM sample in an AMR cycle using a numerical model and experimental measurements. For certain operating conditions, multiple points of equilibrium (MPE) exist for a fixed hot rejection temperature. Stable and unstable points of equilibriums (PEs) are identified and the impacts of heat loads, operating conditions, and configuration losses on the number of PEs are discussed. It is shown that the existence of multiple PEs can affect the performance of an AMR significantly for certain operating conditions. In addition, the points where MPEs exist appear to be linked to the device itself, not just the material, suggesting the need to layer a regenerator in a way that avoids MPE conditions and to layer with a specific device in mind. [ABSTRACT FROM AUTHOR]

A compact L-band sealed-tube magnetically insulated transmission line oscillator (MILO) has been developed that does not require bulky external vacuum pump for repetitive operations. This device with a ceramic insulated vacuum interface, a carbon fiber array cathode, and non-evaporable getters has a base vacuum pressure in the low 10-6Pa range. A dynamic 3-D Monte-Carlo model for the molecular flow movement and collision was setup for the MILO chamber. The pulse desorption, gas evolution, and pressure distribution were exactly simulated. In the 5Hz repetition rate experiments, using a 600 kV diode voltage and 48 kA beam current, the average radiated microwave power for 25 shots is about 3.4GW in 45 ns pulse duration. The maximum equilibrium pressure is below 4.0×10-2 Pa, and no pulse shortening limitations are observed during the repetitive test in the sealed-tube condition. [ABSTRACT FROM AUTHOR]

This work employs the equilibrium molecular dynamics method to study the effects of torsion on the thermal conductivity of multi-layer graphene. Thermal conductivities of twisted 10-layer 433.91 x 99.68 Ų graphene with torsion angles of 0°, 11.25°, 22.5°, 33.75°, 45°, 67.5°, 90°, 112.5°, and 135° are calculated. The corresponding radial distribution functions and nearest atomic distances are calculated to reveal the effects of torsion on lattice structures. The spectral energy density (SED) method is utilized to analyze the phonon transport properties. It is very interesting that the thermal conductivity of multi-layer graphene decreases slightly at first and then increases with the increasing torsion angle, and the valley is located at θG = 22.5° with the lowest thermal conductivity of 4692.40 W m-1 K-1. The torsion effect can be considered as a combination of the compression effect and the dislocation effect. Further SED analysis confirms that the effect of dislocation on thermal conductivities can be negligible, while the compression effect decreases the phonon lifetimes of flexural out-of-plane acoustic (ZA) branches and increases the ZA group velocities and the phonon specific heat. The decrease becomes dominated when the torsion angle is small, whereas the increase becomes more and more dominated when the torsion angle becomes larger, which are responsible for the reported variation of thermal conductivities. [ABSTRACT FROM AUTHOR]

In this paper, we investigate the equilibrium and non-equilibrium properties of a model that shares several important characteristics with charged particles interacting in an Electric Curtain (EC) device. An EC comprises a periodic array of parallel electrodes, applied to each is an alternating electric potential. Depending on the applied potentials and the geometry of the electrodes, a wide variety of field structures above the plane of the electrodes are possible. The EC has multiple applications in the control and manipulation of small particles, but is under utilized in industry and science because of difficulties in predicting and understanding the particle dynamics. One particular challenge in understanding the dynamics is the many-body coulomb interactions. To better understand the role of the interactions, we study a one-dimensional analytically tractable model that encapsulates their long-range nature. Specifically, we study a Hamiltonian similar to that of the Hamiltonian mean field model but with the inclusion of an index dependent phase in the interaction term that, as we show, reflects the periodic structure of an EC field. We solve for the canonical partition function and also investigate some of the non-equilibrium behaviors. In the study of the nonequilibrium behaviors, we find an interesting property, namely that a quasistationary (lifetime diverges as the number of particles is increased) clustered state can exist when an initial configuration is ordered by the particle indices. [ABSTRACT FROM AUTHOR]

In this report, we compare time averaging and ensemble averaging as two different methods for phase space sampling in molecular dynamics (MD) calculations of thermal conductivity. For the comparison, we calculate thermal conductivities of solid argon and silicon structures, using equilibrium MD. We introduce two different schemes for the ensemble averaging approach and show that both can reduce the total simulation time as compared to time averaging. It is also found that velocity rescaling is an efficient mechanism for phase space exploration. Although our methodology is tested using classical MD, the approaches used for generating independent trajectories may find their greatest utility in computationally expensive simulations such as first principles MD. For such simulations, where each time step is costly, time averaging can require long simulation times because each time step must be evaluated sequentially and therefore phase space averaging is achieved through sequential operations. On the other hand, with ensemble averaging, phase space sampling can be achieved through parallel operations, since each trajectory is independent. For this reason, particularly when using massively parallel architectures, ensemble averaging can result in much shorter simulation times (∼100-200X), but exhibits similar overall computational effort. [ABSTRACT FROM AUTHOR]

A numerical study employing discontinuous Galerkin method demonstrating net surface heat reduction for a cylindrical body in Mach 17 hypersonic flow is presented. This application focuses on using sinusoidal dielectric barrier discharge plasma actuators to inject momentum near the stagnation point. A 5 species finite rate air chemistry model completes the picture by analyzing the effect of the actuator on the flow chemistry. With low velocity near the stagnation point, the plasma actuator sufficiently modifies the fluid momentum. This results in redistribution of the integrated surface heating load on the body. Specifically, a particular configuration of normally pinching plasma actuation is predicted to reduce the surface heat flux at the stagnation point. An average reduction of 0.246% for the integrated and a maximum reduction of 7.68% are reported for the surface heat flux. The temperature contours in the fluid flow (with maximum temperature over 12 000 K) are pinched away from the stagnation point, thus resulting in reduced thermal load. Plasma actuation in this configuration also affects the species concentration distribution near the wall, in addition to the temperature gradient. The combined effect of both, thus results in an average reduction of 0.0986% and a maximum reduction of 4.04% for nonequilibrium calculations. Thus, this study successfully demonstrates the impact of sinusoidal dielectric barrier discharge plasma actuation on the reduction of thermal load on a hypersonic body. [ABSTRACT FROM AUTHOR]

We explore and quantify the coupled dynamics of a pair of micron scale cantilevers immersed in a viscous fluid that are also directly tethered to one another at their tips by a spring force. The spring force, for example, could represent the molecular stiffness or elasticity of a biomolecule or material tethered between the cantilevers. We use deterministic numerical simulations with the fluctuation-dissipation theorem to compute the stochastic dynamics of the cantilever pair for the conditions of experiment when driven only by Brownian motion. We validate our approach by comparing directly with experimental measurements in the absence of the tether which shows excellent agreement. Using numerical simulations, we quantify the correlated dynamics of the cantilever pair over a range of tether stiffness. Our results quantify the sensitivity of the auto- and cross-correlations of equilibrium fluctuations in cantilever displacement to the stiffness of the tether. We show that the tether affects the magnitude of the correlations which can be used in a measurement to probe the properties of an attached tethering substance. For the configurations of current interest using micron scale cantilevers in water, we show that the magnitude of the fluid coupling between the cantilevers is sufficiently small such that the influence of the tether can be significant. Our results show that the cross-correlation is more sensitive to tether stiffness than the auto-correlation indicating that a two-cantilever measurement has improved sensitivity when compared with a measurement using a single cantilever. [ABSTRACT FROM AUTHOR]

Single walled carbon nanotube's (SWCNT's) cross section can be flattened under hydrostatic pressure. One example is the cross section of a single walled carbon nanotube successively deforms from the original round shape to oval shape, then to peanut-like shape. At the transition point of reversible deformation between convex shape and concave shape, the side wall of nanotube is flattest. This flattest tube has many attractive properties. In the present work, an approximate approach is developed to determine the equilibrium shape of this unstrained flattest tube and the curvature distribution of this tube. Our results are in good agreement with recent numerical results, and can be applied to the study of pressure controlled electric properties of single walled carbon nanotubes. The present method can also be used to study other deformed inorganic and organic tube-like structures. [ABSTRACT FROM AUTHOR]

We present a computational simulation study of non-equilibrium streamer discharges in a coaxial electrode and a corona geometry for automotive combustion ignition applications. The streamers propagate in combustible fuel-air mixtures at high pressures representative of internal combustion engine conditions. The study was performed using a self-consistent, two-temperature plasma model with finite-rate plasma chemical kinetics. Positive high voltage pulses of order tens of kV and duration of tens of nanoseconds were applied to the powered inner cylindrical electrode which resulted in the formation and propagation of a cathode-directed streamer. The resulting spatial and temporal production of active radical species such as O, H, and singlet delta oxygen is quantified and compared for lean and stoichiometric fuel-air mixtures. For the coaxial electrode geometry, the discharge is characterized by a primary streamer that bridges the inter-electrode gap and a secondary streamer that develops in the wake of the primary streamer. Most of the radicals are produced in the secondary streamer. For the corona geometry, only the primary streamer is observed and the radicals are produced throughout the length of the primary streamer column. The stoichiometry of the mixture was observed to have a relatively small effect on both the plasma discharge structure and the resulting yield of radical species. [ABSTRACT FROM AUTHOR]

The axion coupling in topological insulators (TI), which couples electric polarization (magnetization) with the magnetic (electric) field, is known to support a small-distance Casimir repulsion and a large-distance Casimir attraction with a zero-force stable equilibrium between TI plates. By enhancing the reflection properties of the TI interface through mirrors that introduce multiple reflections, we show that it is possible to maintain these trends while tuning the position of the zero-force point and its binding energy: the former by an order of magnitude and latter by over four orders. Moreover, surface charge on the TI allows for intermediate tuning of the zero-force point between coarse settings determined by the axion coupling. [ABSTRACT FROM AUTHOR]

For developing low-wattage high intensity discharge (HID) lamps, a better understanding of the relatively unexplored nonequilibrium phenomena is essential. This needs interpretation of diagnostic results by methods free from equilibrium assumptions. In this paper, the atomic temperature is determined from the simulation of a quasistatic broadened resonance line by distinguishing between atomic temperature and excitation temperature in the equation of radiative transfer. The proposed method is applied to the red wing of the resonance mercury line 254 nm emitted from a HID lamp working on ac. The experimental results show severe deviation from local thermodynamic equilibrium. More than one thousand degrees difference was obtained between atomic and electron temperatures at the maximum current phase. [ABSTRACT FROM AUTHOR]

An oscillating bubble near another (stationary) bubble can give rise to interesting interactions. Such a nonequilibrium (oscillating) bubble can create a jet in a smaller nearby (initially stationary) bubble as demonstrated in this study both experimentally and numerically. In the experimental study, a spark-generated bubble (through a short circuit with two electrodes) was generated near a stationary smaller bubble. In order to keep the millimeter-sized bubble stationary, it was trapped in a droplet of silicone oil attached to one of the electrodes. The jet in the initially stationary bubble can reach velocities up to 250 m/s, but the velocity becomes lower for bubbles that are larger or situated further away. The current article also describes some experiments with the appearance of a crown-like secondary jet on the free surface (regarded as a large stationary bubble) relatively long after the bubble has collapsed. Some other interesting interactions of a spark-generated bubble with more than one stationary bubble are presented. [ABSTRACT FROM AUTHOR]

Two valley ensemble Monte Carlo simulations have been performed to investigate the electronic transport properties of bulk GaNxAs1-x alloys where the nitrogen concentration x ≤ 0.02 (2%). We have investigated these properties using two separate approaches, 1) through simulation of GaAs using the standard Kane model with the addition of isolated and pair state nitrogen scattering mechanisms and 2) approximating the lower 'mixed state' band that arises from the use of band-anticrossing model with an analytic function that implements the inflection point (for concentrations >1%). From the steady-state properties, we find that the nitrogen scattering model produces a better fit with other results, both theoretical and experimental. We also comment on the transient properties of GaNxAs1-x, noting that the velocity overshoot peaks are of a much lower velocity than is found in GaAs at comparable field strengths, and through the use of model 2, that negative effective mass states have a significant role in the transient behavior. We find that the system takes much longer to reach equilibrium when compared to bulk GaAs in both models, and through the use of model 2, there is a significant population of negative effective mass states when the system is subjected to higher fields. [ABSTRACT FROM AUTHOR]

To obtain magnetic tunnel junctions (MTJs) composed of non-equilibrium alloy, Co2FeSn films were prepared by atomically controlled alternate deposition at various substrate temperatures. X-ray diffraction patterns and Mössbauer spectra clarify that Co2FeSn films in the Heusler alloy phase can be realized by growing at a substrate temperature of 250 °C or below. Phase separation into cubic CoSn, hexagonal CoSn and cubic CoFe phases occurs in films grown at substrate temperatures 300 °C or greater. Fe/MgO/Co2FeSn MTJs were prepared with the Co2FeSn layer grown at various substrate temperatures. The MTJs with the ferromagnetic Co2FeSn layer grown at a substrate temperature of 250 °C showed tunnel magnetoresistance ratios of 72.2% and 43.5% at 2 K and 300 K, respectively. [ABSTRACT FROM AUTHOR]

It has recently been shown that under severe plastic deformation processing bi-metal fcc/bcc composites develop a mechanically stable heterophase interface that joins the {112}fcc//{112}bcc planes in the Kurdjumov-Sachs orientation relationship. In this article, we study variations in the relaxed equilibrium atomic structure of this interface with changes in fcc stacking fault energy (SFE) and lattice mismatch between the two crystals. Using molecular statics/dynamics simulations for three fcc/bcc systems, Cu-Nb, Al-Fe, and Al-Nb, we find that the number of distinct sets of intrinsic interfacial dislocations and their core structures vary significantly among these three systems. The impact of these atomic-scale structural differences on interfacial properties is demonstrated through their interactions with point defects. The interfaces studied here are shown to exhibit a wide variation in ability, ranging from being a poor to an excellent sink for vacancies. [ABSTRACT FROM AUTHOR]

The Vapor-Liquid-Solid method is one of the most popular techniques for growing semiconducting nanowires, and the stability of the liquid droplet is an important factor controlling wire morphology and, ultimately, functionality. Earlier theoretical work on axisymmetric systems indicates that the lowest-energy liquid configuration varies with surface energies, wire radius, and fluid volume. We test these predictions with a fully dynamic phase-field model that incorporates viscous fluid flow. Under conditions predicted by this earlier theoretical work, we observe the pinning of the liquid to the top face of a nanowire, a condition necessary for wire growth. To study the stability of the droplet, we apply perturbations to the liquid shape and find that the system can transition to a metastable configuration, a local minimum in the energy landscape. Furthermore, the transition pathway to this local minimum depends on the magnitude of the perturbations. Under conditions that favor a liquid on the sidewalls of the wire, we observe a spontaneous transition of the liquid from a droplet to an annular configuration through an intermediate state that is not predicted by theory. The time scales and contact-line speeds for these transitions are determined through simulation and are consistent with approximations based on simple dimensional analysis. [ABSTRACT FROM AUTHOR]

We analyze the surface morphological stability of a coherently strained thin film that has been grown epitaxially on a compliant substrate of finite thickness and is subjected simultaneously to an external electric field, which drives surface electromigration. The compliant substrate has the ability to accommodate elastically some of the misfit strain that is developed in the epitaxial film due to the lattice mismatch between the film and substrate materials. We develop a three-dimensional model for the surface morphological evolution of the thin film and conduct a linear stability analysis for the morphological stability of the heteroepitaxial film's planar state; of particular importance for the analysis is the elastostatic boundary-value problem for the heteroepitaxial film/substrate system. The analysis shows that surface electromigration due to a properly applied and sufficiently strong electric field can inhibit Stranski-Krastanow-type instabilities. Furthermore, we determine the critical electric-field strength as a function of material properties and heteroepitaxial system parameters, as well as the optimal direction of the electric field for the most efficient stabilization of the surface morphology. We find that using a compliant substrate reduces the critical strength of the externally applied electric field required for planar film surface stabilization by approximately two orders of magnitude compared to that needed to stabilize the planar surface of the same thin film when grown epitaxially on a practically infinite substrate. This critical electric-field strength also is found to be substantially lower than that required for planar film surface stabilization for the same film grown on an elastic substrate that is clamped to a holder and has thickness equal to the compliant substrate thickness. This critical strength requirement can be reduced further by decreasing the ratio of the film's shear modulus with that of the substrate, and it can be minimized for an optimal value of the compliant substrate thickness. We conclude that surface electromigration can be used to control the onset of island formation on epitaxial film surfaces and that the required electric-field strength for such control can be optimized by efficient use of substrate engineering techniques. [ABSTRACT FROM AUTHOR]

The large-strain problem on phase transformations (PTs) under compression in a diamond anvil cell is studied in detail using the finite-element method. The combined effect of transformation kinetics and ratios of the yield strengths of low- and high-pressure phases is examined. Some experimental phenomena (e.g., plateaus in pressure distribution and plastic flow to the center of a sample) are reproduced. Results are applied to interpretation of experimental data and characterization of strain-induced PTs. [ABSTRACT FROM AUTHOR]

This paper documents the time-dependent thermal interaction between a fluid stream configured as a plane tree of varying complexity embedded in a conducting solid with finite volume and insulated boundaries. The time scales of the convection-conduction phenomenon are identified. Two-dimensional and three-dimensional configurations are simulated numerically. The number of length scales of the tree architecture varies from one to four. The results show that the heat transfer density increases, and the time of approach to equilibrium decreases as the complexity of the tree designs increases. These results are then formulated in the classical notation of energy storage by sensible heating, which shows that the effective number of heat transfer units increases as the complexity of the tree design increases. The complexity of heat transfer designs in many applications is constrained by first cost and operating cost considerations. This work provides a fundamental basis for objective evaluation of cost and performance tradeoffs in thermal design of energy systems with complexity as an unconstrained parameter that can be actively varied over a broad range to determine the optimum system design. [ABSTRACT FROM AUTHOR]

The frequency dependent dielectric properties such as dielectric constants (&eh;/r, &eh;//r), absolute dielectric loss |tanδ|, and ac-conductivity (σac) of Cu0.5Tl0.5Ba2Ca2(Cu3-yMy)O10-δ (M = Si, Ge, Sn, y = 0, 1) superconductor have been investigated by means of capacitance (C) and conductance (G) measurements with the test frequency (f) in the range of 10 KHz to 10 MHz at various temperatures from superconducting state to normal conducting state. The negative capacitance has been observed in all Cu0.5Tl0.5Ba2Ca2(Cu3-yMy)O10-δ samples. The large values of negative dielectric constant (&eh;/r) at lower frequencies and temperatures are linked with reduced thermal vibrations of the atoms due to which polarizability has been enhanced. The decreased value of dielectric constant observed in the Ge-doped samples may possibly be linked with its greater electronegativity (EN) and less polarization. The electronegativity of Si and Sn has approximately the same values as that of Cu, so almost all the dielectric properties do not vary significantly in Si-doped Cu0.5Tl0.5Ba2 Ca2(Cu2Si1)O10-δ and Sn-doped Cu0.5Tl0.5Ba2Ca2(Cu2Sn1)O10-δ samples. These experimental investigations on dielectric properties of Cu0.5Tl0.5Ba2Ca2(Cu3-yMy)O10-δ superconductor have shown lower dielectric loss and higher ac-conductivity at all frequencies and temperatures as compared to that of other high Tc superconductor families. The decreased dielectric loss in Cu0.5Tl0.5Ba2Ca2(Cu3-yMy)O10-δ samples suggests that the polarization is most likely arising from the charge carriers between Cu0.5Tl0.5Ba2O4-δ charge reservoir layer and conducting CuO2/MO2 planes; since the charge reservoir layer has localized charge carriers at Ba+2, Tl+3, and Cu+2 sites, whereas CuO2/MO2 planes contain mobile charge carriers, which are displaced from their equilibrium position by external applied ac-field. [ABSTRACT FROM AUTHOR]

The problem of simultaneous growth and competition of intermediate phases during reactive diffusion is formulated and solved. In this paper, we compare existing models of steady state reaction diffusion and introduce the new one basing on the bi-velocity method. We extend old problem and propose method based on material (lattice) fixed frame of reference. It allows computing the material velocity in the reacting system in which reactions at several moving interfaces occur. All reactions lead to the lattice shift due to the difference of intrinsic diffusivities and different molar volumes. The following peculiarities are taken into account: (1) the deviation from local equilibrium at all interfaces; (2) the mobilities of the components in the bulk and interphase zone; and (3) the molar volumes of the components. We show the kinetic of the reactions, the non parabolic regime, the multiphase scale growth and present the practical application of the method. [ABSTRACT FROM AUTHOR]

A generic theory for the frequency and temperature effects on the characteristic evolution of polar nanoregions (PNRs) is essential for improving and optimizing the design of relaxor-based piezoelectric and electrocaloric cooling devices. Pauli's master equation was used to deduce analytical expressions for both the polarization dynamics and frequency-tunable susceptibility dispersions of relaxors. This was done by coupling the intrinsic equilibrium and dynamic factors of bulk relaxors and thin-films. It has been found that for relaxors to comply with Vogel-Fulcher relation, the evolution of PNR mean volume and coercive field of localized electric hysteresis for PNRs has to obey the classic Merz's switching law. The evolution of PNR mean volume in Pb(Mg1/3Nb2/3)O3 crystal was calculated in the temperature range of 200-300 K and at different frequencies up to 1012 Hz. Our results were in good agreement with the mean-field percolation theory and experimental correlation lengths. Hence, the proposed theory may serve as a new basis for studying the relationship between macroscopic dielectric, electrocaloric as well as other important properties of relaxors and evolutions of their typical microstructures. [ABSTRACT FROM AUTHOR]

Based on the recently proposed long-range empirical potential formulism, an n-body potential is constructed for the Ag-Ni-Zr ternary metal system and verified to be realistic by reproducing some important properties of the pure metals as well as of some equilibrium compounds of the system. Applied the constructed Ag-Ni-Zr potential, molecular dynamics simulations and Voronoi tessellations are then carried out to study the effect of alloying composition on glass-forming ability and atomic-level structure of the ternary Ag-Ni-Zr metallic glasses. For the Ag50-x/2 NixZr50-x/2 alloys, with increasing Ni concentration, distortion of the crystalline structure becomes significant, implying a disordering process going on, and at the same time, the number of {0, 0, 12, 0} icosahedrons increases remarkably and the {0, 0, 12, 0} icosahedrons are almost Ni-centered. When the Ni concentration is increased up to 20 atom %, the ternary Ag-Ni-Zr solid solution collapses and turns into a disordered state, suggesting that increasing the Ni concentration could enhance the glass-forming ability of the system. For the Ag30Ni40Zr30 ternary metallic glass, it is found that most of the polyhedrons with coordinate number (CN < 13) are Ni-centered, whereas most of polyhedrons with CN > 14 are either Ag or Zr centered. [ABSTRACT FROM AUTHOR]

Deliberate compensation of crystalline silicon results in a decrease in the equilibrium carrier concentration, which leads to an increased carrier lifetime for the intrinsic recombination processes of Auger and radiative recombination. We present modeling which reveals that compensation also often leads to a significant increase in lifetime for recombination through defects via the Shockley-Read-Hall mechanism, a conclusion which is confirmed experimentally for the case of interstitial iron in p-type silicon. We show that the increased Shockley-Read-Hall lifetime can result from either an injection-level effect for deep levels, or from a Fermi-level effect for shallower levels. For cases where the defect exhibits no injection dependence of the carrier lifetime, compensation does not lead to an increased lifetime. Further modeling demonstrates that in certain cases, the lifetime increase can be expected to significantly outweigh the competing reductions in carrier mobilities and net doping, resulting in an improved short-circuit current, open-circuit voltage, and solar cell efficiency. [ABSTRACT FROM AUTHOR]

Interesting low temperature memory phenomena have been observed from equilibrium and out of equilibrium magnetic measurements on the La0.7Ca0.3MnO3 nanomanganite system. The observed phenomenon were screened for atomic spin glass (SG), super spin glass (SSG), cluster glass (CG), and superparamagnetic behavior. The results evidences of SG like behavior at low temperature (<40 K) in this manganite system consisting of ferromagnetic nanoparticles. In the temperature region between 40 K and the ferromagnetic Curie point TC∼217 K, a ferromagnetic CG state develops with a relatively weaker interparticle interaction than that of the low temperature SG phase. The dynamic magnetization shows aging, chaos and memory effects. Moreover, we have also noticed asymmetric response in magnetic relaxation in response to positive and negative temperature cycling protocols. The origin and nature of the low-temperature SG state in this system is discussed within the framework of hierarchical organization of metastable states. The results show existence of various time and length scales in the system, which can be explained by considering the nanoparticles with grain boundary spin disorder and the presence of noncompact ferromagnetic clusters. [ABSTRACT FROM AUTHOR]

We study heat dissipation from a (10,10) carbon nanotube (CNT) to a SiO2 substrate using equilibrium and nonequilibrium classical molecular dynamics. The CNT-substrate thermal boundary conductance is computed both from the relaxation time of the CNT-substrate temperature difference, and from the time autocorrelation function of the interfacial heat flux at equilibrium (Green-Kubo relation). The power spectrum of interfacial heat flux fluctuation and the time evolution of the internal CNT energy distribution suggest that: (1) thermal coupling is dominated by long wavelength phonons between 0-10 THz, (2) high frequency (40-57 THz) CNT phonon modes are strongly coupled to sub-40 THz CNT phonon modes, and (3) inelastic scattering between the CNT phonons and substrate phonons contributes to interfacial thermal transport. We also find that the low frequency longitudinal acoustic and twisting acoustic modes do not transfer energy to the substrate as efficiently as the low frequency transverse optical mode. [ABSTRACT FROM AUTHOR]

Using the molecular dynamics simulation based on Stillinger-Weber potentials, the roles of lattice mismatch and threading dislocations (c-screw type) on phase segregation in InGaN alloys have been explored. The thermodynamic stability and structural deformation of the InGaN alloys with In-rich clusters are analyzed when biaxial stress and c-screw dislocations act on the systems. The results show that the formation of In-rich clusters is suppressed in the case of lattice mismatch, whereas it takes place in the presence of c-screw dislocations independent of the strain condition of InGaN alloys. [ABSTRACT FROM AUTHOR]

We study heat dissipation from a (10,10) carbon nanotube (CNT) to a SiO2 substrate using equilibrium and nonequilibrium classical molecular dynamics. The CNT-substrate thermal boundary conductance is computed both from the relaxation time of the CNT-substrate temperature difference, and from the time autocorrelation function of the interfacial heat flux at equilibrium (Green-Kubo relation). The power spectrum of interfacial heat flux fluctuation and the time evolution of the internal CNT energy distribution suggest that: (1) thermal coupling is dominated by long wavelength phonons between 0-10 THz, (2) high frequency (40-57 THz) CNT phonon modes are strongly coupled to sub-40 THz CNT phonon modes, and (3) inelastic scattering between the CNT phonons and substrate phonons contributes to interfacial thermal transport. We also find that the low frequency longitudinal acoustic and twisting acoustic modes do not transfer energy to the substrate as efficiently as the low frequency transverse optical mode. [ABSTRACT FROM AUTHOR]

We have investigated friction between InAs nanowires and three different substrates: SiO2, fluorosilanized SiO2, and Si3N4. The nanowires were pushed laterally with the tip of an atomic force microscope and the friction force per unit length for both static and sliding friction was deduced from the equilibrium shape of the bent wires. On all three substrates, thick wires showed a difference between sliding and static friction of up to three orders of magnitude. Furthermore, all substrates display a transition to stick-slip motion for nanowires with a diameter of less than about 40 nm. Hydrophobic and hydrophilic substrates display similar friction behavior suggesting that a condensed water layer does not strongly influence our results. The patterns and trends in the friction data are similar for all three substrates, which indicates that they are more fundamental in character and not specific to a single substrate. [ABSTRACT FROM AUTHOR]

This work deals with the computation of equilibrium states for the determination of static hysteresis loops of submicrometer magnetic samples. The succession of equilibrium states is here estimated by space-time integrating the Landau-Lifshitz-Gilbert equation. The magnetization time-update is performed by using a norm-conservative algorithm based on the Cayley transform. The analysis puts in evidence the strong connection between damping phenomena and convergence behavior toward equilibrium states, investigating the criticalities that occur during 'stiff' transitions. The aim is to give guidelines for the choice of a correct convergence criterion in the hysteresis loop calculation. The influence of viscous effects, introduced via physical or numerical way, is also explored in order to improve the computational efficiency in terms of simulation duration. [ABSTRACT FROM AUTHOR]

There is a great deal of controversy about whether the behavior of an intermediate band in the gap of semiconductors is similar or not to the deep-gap levels. It can have significant consequences, for example, on the nonradiative recombination. In order to analyze the behavior of an intermediate band, we have considered the effect of the inward and outward displacements corresponding to breathing and longitudinal modes of Cr-doped ZnS and on the charge density for different processes involved in the nonradiative recombination using first-principles. This metal-doped zinc chalcogenide has a partially filled band within the host semiconductor gap. In contrast to the properties exhibited by deep-gap levels in other systems, we find small variations in the equilibrium configurations, forces, and electronic density around the Cr when the nonradiative recombination mechanisms modify the intermediate band charge. The charge density around the impurity is equilibrated in response to the perturbations in the equilibrium nuclear configuration and the charge of the intermediate band. The equilibration follows a Le Chatelier principle through the modification of the contribution from the impurity to the intermediate band and to the valence band. The intermediate band introduced by Cr in ZnS for the concentrations analyzed makes the electronic capture difficult and later multiphonon emission in the charge-transfer processes, in accordance with experimental results. [ABSTRACT FROM AUTHOR]

We derive the mode spectrum of the thermal boundary resistance between two bodies having a temperature difference ΔT. A general expression of the time τ that defines the resistance is derived as the equilibrium autocorrelation of ΔT integrated over time. A further decomposition of this autocorrelation yields the resistance spectrum as equal to the mode relaxation time weighted by its energy mean square fluctuation. We then perform molecular dynamics simulations of argon like crystals in equilibrium and nonequilibrium regimes to prove the relevance of our model. This general method allows for deriving the resistance spectrum and therefore can yield key rules to control the exchanged heat flux. [ABSTRACT FROM AUTHOR]

The different forms of the Clausius inequality are generalized to explicitly include frictional work, which can be partly dissipated as heat in the surroundings and thus contribute to increase its entropy so, in a cyclic process, the net entropy leaving the surroundings with the heat directly exchanged with the system is no longer constrained by the second law to be nonpositive. Likewise, the lower bound for the system's entropy change in an arbitrary transformation is not now determined solely by the heat transferred from the surroundings but can be smaller by a term given by frictional dissipation in the latter. A wide range of applications is discussed, from thermal engines to mesoscopic devices, including the efficiency of dithermal engines and the problem of information erasure. Moreover, it is verified that the macroscopic approach utilized to extend standard macroscopic equilibrium theory in such a manner as to incorporate friction can be cast as well in the continuous, fieldlike formulation of nonequilibrium thermodynamics. [ABSTRACT FROM AUTHOR]

Under intense x-ray irradiation, wide band gap semiconductor radiation detectors fabricated from crystals with low hole transport properties develop a steady-state space charge distribution that results from a dynamic equilibrium between charge carrier dynamics and the incident photon field. At a high enough x-ray flux, this space charge can collapse the electric field within the detector, resulting in the paralyzation of photon counting (i.e., high-flux polarization). However, well before polarization causes a catastrophic device failure, there can be enough space charge present to significantly modify the electric field. A modified field affects the electron transport and, therefore, signal generation within the sensor, which can ultimately degrade the performance of high-rate photon counting electronics. In this study, we analytically solve the fundamental equation of charge conservation to derive the modified electron transport in the presence of an exponential space charge distribution that results from the incident x-rays. We use these space-time solutions to calculate and study the time dependence of the resulting charge-induced signals. The predicted induced signals are compared throughout with numerical solutions of the full charge transport equation. In addition, we present analogous closed-form signals for a uniform distribution relevant to a broader class of γ-ray applications. Finally, we use these solutions to derive a two-parameter family of modified Hecht curves that naturally predict a voltage offset that appears due to the space charge. [ABSTRACT FROM AUTHOR]

Hydrostatic and uniaxial compressions of 1,3,5-triamino-2,4,6-trinitrobenzene were investigated using first-principles density functional theory with an empirical van der Waals correction. The equilibrium structural and elastic properties and the hydrostatic equation of state are in good agreement with available experimental data. Physical properties such as the principal stresses, shear stresses, band gap, and the change in energy per atom as a function of compression ratio V/V0 in the directions normal to the (100), (010), (001),(110), (101), (011), and (111) crystallographic planes were calculated, showing highly anisotropic behavior under uniaxial compressions. [ABSTRACT FROM AUTHOR]

The effect of magnetic field on the austenite (γ) to ferrite (α) transformation kinetics is studied in iron by means of dilatation measurements under magnetic field. In the frame of the Johnson–Mehl–Avrami-Kolmogorov analysis and considering a spherical growth mode for the ferrite grains, the Avrami exponent and the activation energy for the interface mobility are calculated. These parameters are found to be weakly influenced by the application of a 16 T magnetic field. This indicates that they are related mainly to the total amount of energy available for the transformation whatever its origin (whether magnetic or chemical). Whereas the magnetic field strongly affects the α/γ thermodynamic equilibrium through the Gibbs free energy of phases, it has a non noticeable influence on the transformation kinetics itself. [ABSTRACT FROM AUTHOR]

We present a general structure model relative to the metastable P6/mmm precursors of the I4/mmm RFe11Ti (R=Pr,Sm) and R3m Sm2(Fe,M)17 (M=Ga,Si) equilibrium phases. This model is based on the description of the binary R1-sM5+2s compounds (s=vacancy rate, M=metal). The Rietveld analysis leads to stoichiometry consistency, respectively, with R(Fe,Ti,Co)10 and Sm(Fe,M)9. These results are corroborated by an accurate interpretation of the Mössbauer spectra. Intrinsic and extrinsic magnetic properties are presented. The precursors Sm(Fe,Ti,Co)10 and Sm(Fe,M)9C (M=Ga,Si) exhibit hard magnetic behavior. The compounds SmFe8.75M0.25C (M=Si,Ga) are particularly promising for permanent magnet applications. [ABSTRACT FROM AUTHOR]

We present a computational approach for the determination of the equilibrium misfit dislocation density and strain in a semiconductor heterostructure with an arbitrary compositional profile. We demonstrate that there is good agreement between our computed results and known analytical solutions for heterostructures containing a single linearly graded layer or a single uniform composition layer. We have calculated the dislocation density and strain profiles in Si1-xGex/Si(001), InxGa1-xAs/GaAs(001), and ZnSySe1-y/GaAs(001) heterostructures, each containing a uniform composition layer (uniform layer) on a linearly graded buffer layer (graded layer). The density of misfit dislocations in the graded layer is inversely proportional to its grading coefficient and is unchanged by the presence of the uniform layer, but the dislocated thickness increases with the uniform layer thickness. If the uniform layer is sufficiently thick, misfit dislocations will exist throughout the graded layer, but additional misfit dislocations are not produced in the uniform layer. The biaxial strain in the uniform layer is inversely proportional to its thickness and is unchanged by the graded layer. We have also calculated the equilibrium configuration in a convex, exponentially graded Si1-xGex/Si(001) layer, for which the misfit dislocation density is tapered with distance from the interface. Other nonlinear grading profiles offer opportunities to tailor the misfit dislocation density and strain profile. [ABSTRACT FROM AUTHOR]

The compound influence of wall impedance and self-fields on the cyclotron maser instability is investigated for a hollow electron beam. A stability analysis is carried out using the linearized Vlasov–Maxwell equations, under the assumption that the beam thickness is small compared to the beam radius. A dispersion relation is derived and solved numerically to study the effects of the wall impedance and self-fields on the cyclotron maser instability. These effects lead to the elliptical motion of the equilibrium configuration. The growth rate decreases due to the wall resistivity and self-fields. It has been shown that the interaction between the self-field and impedance effects is in the lower reduction in the growth rate when they are both present compared to their separate effects added together. The instability bandwidth increases due to the wall impedance and decreases due to the self fields. In the presence of self-fields, a very small increase in the wall impedance causes an increase in the instability bandwidth. This shows that the widening effect of the bandwidth due to the wall impedance is dominant and prevails over the narrowing effect of the self-field. [ABSTRACT FROM AUTHOR]

This paper investigates the stability of off-axis continuous intense relativistic beams propagating inside a circular conducting pipe. The equations of motion for the centroid and the envelope of slightly off-axis beams are derived and used to determine equilibrium and stability conditions for the beam transport. It is shown that depending on the parameters of the system, beams propagating along the pipe axis may become unstable due to the presence of the wall, imposing a fundamental limitation in the effective area that an equilibrium beam can occupy inside the conductor. [ABSTRACT FROM AUTHOR]

We analyze the effects of a distortion of the nuclear potential of a molecular quantum dot (QD) as well as a shift in its equilibrium position on nonequilibrium-vibration-assisted tunneling through the QD with a single level ([variant_greek_epsilon]d) coupled to the vibrational mode. For this purpose, we derive an explicit analytical expression for the Franck–Condon (FC) factor for a displaced-distorted oscillator surface of the molecule and establish rate equations in the joint electron-phonon representation to examine the current-voltage characteristics and zero-frequency shot noise and skewness as well. Our numerical analysis shows that the distortion has two important effects. The first one is that it breaks the symmetry between the excitation spectra of the charge states, leading to asymmetric tunneling properties with respect to [variant_greek_epsilon]d>0 and [variant_greek_epsilon]d<0. Second, distortion (frequency change in the oscillator) significantly changes the voltage-activated cascaded transition mechanism and consequently gives rise to a different nonequilibrium vibrational distribution from that of the case without distortion. Taken in conjunction with strongly modified FC factors due to distortion, this results in some new transport features: the appearance of strong negative differential conductance even for a single-level QD with symmetric tunnel couplings, a giant Fano factor even for a molecule with an extremely weak electron-phonon interaction, and enhanced skewness that can have a large negative value under certain conditions. [ABSTRACT FROM AUTHOR]