Thin film modeling of crystal dissolution and growth in confinement

NASA Astrophysics Data System (ADS)

Gagliardi, Luca; Pierre-Louis, Olivier

2018-01-01

We present a continuum model describing dissolution and growth of a crystal contact confined against a substrate. Diffusion and hydrodynamics in the liquid film separating the crystal and the substrate are modeled within the lubrication approximation. The model also accounts for the disjoining pressure and surface tension. Within this framework, we obtain evolution equations which govern the nonequilibrium dynamics of the crystal interface. Based on this model, we explore the problem of dissolution under an external load, known as pressure solution. We find that in steady state, diverging (power-law) crystal-surface repulsions lead to flat contacts with a monotonic increase of the dissolution rate as a function of the load. Forces induced by viscous dissipation then surpass those due to disjoining pressure at large enough loads. In contrast, finite repulsions (exponential) lead to sharp pointy contacts with a dissolution rate independent of the load and the liquid viscosity. Ultimately, in steady state, the crystal never touches the substrate when pressed against it. This result is independent from the nature of the crystal-surface interaction due to the combined effects of viscosity and surface tension.

The origin of facet selectivity and alignment in anatase TiO 2 nanoparticles in electrolyte solutions: implications for oriented attachment in metal oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sushko, M. L.; Rosso, K. M.

Atomic-to-mesoscale simulations were used to reveal the origin of oriented attachment between anatase TiO2 nanoparticles in aqueous HCl solutions. Analysis of the distance and pH dependence of interparticle interactions demonstrates that ion correlation forces are responsible for facet-specific attraction and rotation into lattice co-alignment at long-range. These forces give rise to a metastable solvent separated capture minimum on the disjoining pressure-distance curve, with the barrier to attachment largely due to steric hydration forces from structured intervening solvent.

Wetting-dewetting films: the role of structural forces.

PubMed

Nikolov, Alex; Wasan, Darsh

2014-04-01

The liquid wetting and dewetting of solids are ubiquitous phenomena that occur in everyday life. Understanding the nature of these phenomena is beneficial for research and technological applications. However, despite their importance, the phenomena are still not well understood because of the nature of the substrate's surface energy non-ideality and dynamics. This paper illustrates the mechanisms and applications of liquid wetting and dewetting on hydrophilic and hydrophobic substrates. We discuss the classical understanding and application of wetting and film stability criteria based on the Frumkin-Derjaguin disjoining pressure model. The roles of the film critical thickness and capillary pressure on the film instability based on the disjoining pressure isotherm are elucidated, as are the criteria for stable and unstable wet films. We consider the film area in the model for the film stability and the applicable experiments. This paper also addresses the two classic film instability mechanisms for suspended liquid films based on the conditions of the free energy criteria originally proposed by de Vries (nucleation hole formation) and Vrij-Scheludko (capillary waves vs. van der Waals forces) that were later adapted to explain dewetting. We include a discussion of the mechanisms of nanofilm wetting and dewetting on a solid substrate based on nanoparticles' tendency to form a 2D layer and 2D inlayer in the film under the wetting film's surface confinement. We also present our view on the future of wetting-dewetting modeling and its applications in developing emerging technologies. We believe the review and analysis presented here will benefit the current and future understanding of the wetting-dewetting phenomena, as well as aid in the development of novel products and technologies. © 2013.

Compliant, low profile, independently releasing, non-protruding and genderless docking system for robotic modules

NASA Technical Reports Server (NTRS)

Khoshnevis, Behrokh (Inventor)

2010-01-01

An apparatus for coupling with a mating coupling module to facilitate the joining of two disjoined structures without requiring precise alignment between the disjoined structures during the coupling of them may include a rotating drive mechanism, a hollow cylindrical body operatively connected to the rotating drive mechanism, wherein the hollow cylindrical body has at least one internal spiral channel, and at least one connector claw positioned within the hollow cylindrical body and guided by the internal spiral channel, wherein the at least one connector claw is configured to extend outwardly from the coupling module to engage the mating coupling module when brought in close proximity but not necessarily in precise alignment with the mating coupling module.

Asymptotic analysis of the contact-line microregion for a perfectly wetting volatile liquid in a pure-vapor atmosphere

NASA Astrophysics Data System (ADS)

Rednikov, A. Ye.; Colinet, P.

2017-12-01

We revisit the Wayner problem of the microregion of a contact line at rest formed by a perfectly wetting single-component liquid on an isothermal superheated flat substrate in an atmosphere of its own pure vapor. The focus is on the evaporation-induced apparent contact angles. The microregion is shaped by the effects of viscosity, Laplace and disjoining pressures (the latter in the form of an inverse-cubic law), and evaporation. The evaporation is in turn determined by heat conduction across the liquid film, kinetic resistance, and the Kelvin effect (i.e., saturation-condition dependence on the liquid-vapor pressure difference). While an asymptotic limit of large kinetic resistances was considered by Morris nearly two decades ago [J. Fluid Mech. 432, 1 (2001)], here we are concerned rather with matched asymptotic expansions in the limits of weak and strong Kelvin effects. Certain extensions are also touched upon within the asymptotic analysis. These are a more general form of the disjoining pressure and account for the Navier slip. Most notably, these also include the possibility of Wayner's extended microfilms (covering macroscopically dry parts of the substrate) actually getting truncated. A number of isolated cases encountered in the literature are thereby systematically recovered.

Effect of disjoining pressure on terminal velocity of a bubble sliding along an inclined wall.

PubMed

Del Castillo, Lorena A; Ohnishi, Satomi; White, Lee R; Carnie, Steven L; Horn, Roger G

2011-12-15

The influence of salt concentration on the terminal velocities of gravity-driven single bubbles sliding along an inclined glass wall has been investigated, in an effort to establish whether surface forces acting between the wall and the bubble influence the latter's mobility. A simple sliding bubble apparatus was employed to measure the terminal velocities of air bubbles with radii ranging from 0.3 to 1.5 mm sliding along the interior wall of an inclined Pyrex glass cylinder with inclination angles between 0.6 and 40.1°. Experiments were performed in pure water, 10 mM and 100 mM KCl solutions. We compared our experimental results with a theory by Hodges et al. which considers hydrodynamic forces only, and with a theory developed by two of us which considers surface forces to play a significant role. Our experimental results demonstrate that the terminal velocity of the bubble not only varies with the angle of inclination and the bubble size but also with the salt concentration, particularly at low inclination angles of ∼1-5°, indicating that double-layer forces between the bubble and the wall influence the sliding behavior. This is the first demonstration that terminal velocities of sliding bubbles are affected by disjoining pressure. Copyright © 2011 Elsevier Inc. All rights reserved.

The watering of tall trees--embolization and recovery.

PubMed

Gouin, Henri

2015-03-21

We can propound a thermo-mechanical understanding of the ascent of sap to the top of tall trees thanks to a comparison between experiments associated with the cohesion-tension theory and the disjoining pressure concept for liquid thin-films. When a segment of xylem is tight-filled with crude sap, the liquid pressure can be negative although the pressure in embolized vessels remains positive. Examples are given that illustrate how embolized vessels can be refilled and why the ascent of sap is possible even in the tallest trees avoiding the problem due to cavitation. However, the maximum height of trees is limited by the stability domain of liquid thin-films. Copyright © 2015 Elsevier Ltd. All rights reserved.

Analysis of Evaporation and Condensation Processes in Complex Convective Flows.

NASA Astrophysics Data System (ADS)

Xu, Xun

There are two parts in this dissertation. Part I, a numerical model was developed to analyze the flow and cloud formation processes in a concurrent-flow cloud chamber that recently has been designed by a group of researchers at Lawrence Berkeley Laboratory to examine the nucleation properties of smoke particles. This numerical model solves for the flow pattern and the distributions of temperature, water vapor, and liquid water droplets in the test chamber. Detailed information regarding these fields is difficult to obtain either by observation or by measurement during the experiment. The computational scheme uses a two-equation turbulence model (k-varepsilon model), which has been modified to include the effects of buoyancy and droplet condensation. The turbulent transport of momentum, heat, species, and droplets are simultaneously determined. The model also incorporates a treatment of the droplet growth and sedimentation mechanisms during the cloud formation process. Streamlines, isothermals, and constant contours of the concentrations have been obtained for a matrix of running conditions. Results from this numerical model indicate that the wall of the cylindrical chamber (oriented vertically) has a very strong influence on the flow field and on the temperature distribution inside the chamber. In Part II of this thesis, an analytical model is presented which can be used to predict the heat transfer characteristics of film evaporation on a microgroove surface. The model assumes that the liquid flow along a 'V' shaped groove channel is driven primarily by the capillary pressure difference due to the receding of the meniscus toward the apex of the groove, and the flow up the groove side wall is driven by the disjoining pressure difference. It also assumes that conduction across the thin liquid film is the dominant mechanism of heat transfer. A correlation between the Nusselt number and a non-dimensional parameter, Psi, is developed from this model which relates the heat transfer for the microgroove surface to the fluid properties, groove geometry, and the constants for the disjoining pressure relation. The results of a limited experimental study of the heat transfer during vaporization of a liquid coolant on a microgroove surface are also presented. Film evaporation transfer coefficients inferred from these experiments are found to correlate fairly well in terms of the Nusselt number and Psi parameter format developed in this model. The results of this study suggest that disjoining pressure differences may play a central role in evaporation processes in microgroove channels.

Multiscale modeling of interfacial flow in particle-solidification front dynamics

NASA Astrophysics Data System (ADS)

Garvin, Justin

2005-11-01

Particle-solidification front interactions are important in many applications, such as metal-matrix composite manufacture, frost heaving in soils and cryopreservation. The typical length scale of the particles and the solidification fronts are of the order of microns. However, the force of interaction between the particle and the front typically arises when the gap between them is of the order of tens of nanometers. Thus, a multiscale approach is necessary to analyze particle-front interactions. Solving the Navier-Stokes equations to simulate the dynamics by including the nano-scale gap between the particle and the front would be impossible. Therefore, the microscale dynamics is solved using a level-set based Eulerian technique, while an embedded model is developed for solution in the nano-scale (but continuum) gap region. The embedded model takes the form of a lubrication equation with disjoining pressure acting as a body force and is coupled to the outer solution. A particle is pushed by the front when the disjoining pressure is balanced by the viscous drag. The results obtained show that this balance can only occur when the thermal conductivity ratio of the particle to the melt is less than 1.0. The velocity of the front at which the particle pushing/engulfment transition occurs is predicted. In addition, this novel method allows for an in-depth analysis of the flow physics that cause particle pushing/engulfment.

Effect of disjoining pressure on terminal velocity of a bubble sliding along an inclined wall

PubMed Central

Del Castillo, Lorena A.; Ohnishi, Satomi; White, Lee R.; Carnie, Steven L.; Horn, Roger G.

2011-01-01

The influence of salt concentration on the terminal velocities of gravity-driven single bubbles sliding along an inclined glass wall has been investigated, in an effort to establish whether surface forces acting between the wall and the bubble influence the latter’s mobility. A simple sliding bubble apparatus was employed to measure the terminal velocities of air bubbles with radii ranging from 0.3 to 1.5 mm sliding along the interior wall of an inclined Pyrex glass cylinder with inclination angles between 0.6 and 40.1°. Experiments were performed in pure water, 10 mM and 100 mM KCl solutions. We compared our experimental results with a theory by Hodges et al. [1] which considers hydrodynamic forces only, and with a theory developed by two of us [2] which considers surface forces to play a significant role. Our experimental results demonstrate that the terminal velocity of the bubble not only varies with the angle of inclination and the bubble size but also with the salt concentration, particularly at low inclination angles of ∼1–5°, indicating that double-layer forces between the bubble and the wall influence the sliding behavior. This is the first demonstration that terminal velocities of sliding bubbles are affected by disjoining pressure. PMID:21924429

Multiscale Modeling of Particle-Solidification Front Dynamics, Part 3: Theoretical Aspects and Parametric Study (Preprint)

DTIC Science & Technology

2007-09-01

are investigated, i.e. the Hamaker constant, the particle size, the thermal conductivity ratio of the particle to the melt, and the solid- liquid...36 d A π =Π (1) where A is the Hamaker constant and d is the distance between the two surfaces. In this work, the disjoining pressure is...defined such that a negative Hamaker constant results in a repulsive force between the two interfaces whereas a positive Hamaker constant results in an

Domain Growth Kinetics in Stratifying Foam Films

NASA Astrophysics Data System (ADS)

Zhang, Yiran; Sharma, Vivek

2015-03-01

Baking bread, brewing cappuccino, pouring beer, washing dishes, shaving, shampooing, whipping eggs and blowing bubbles all involve creation of aqueous foam films. Typical foam films consist of two surfactant-laden surfaces that are μ 5 nm - 10 micron apart. Sandwiched between these interfacial layers is a fluid that drains primarily under the influence of viscous and interfacial forces, including disjoining pressure. Interestingly, for certain low molecular weight surfactants, a layered ordering of micelles inside the foam films (thickness <100 nm) leads to a stepwise thinning phenomena called stratification. We experimentally elucidate the influence of these different driving forces, and confinement on drainage kinetics of horizontal stratifying foam films. Thinner, darker domains spontaneously grow within foam films. Quantitative characterization of domain growth visualized in a using Scheludko-type thin film cell and a theoretical model based on lubrication analysis, provide critical insights into hydrodynamics of thin foam films, and the strength and nature of surface forces, including supramolecular oscillatory structural forces.

Understanding the role of brine ionic composition on oil recovery by assessment of wettability from colloidal forces.

PubMed

Alshakhs, Mohammed J; Kovscek, Anthony R

2016-07-01

The impact of injection brine salinity and ionic composition on oil recovery has been an active area of research for the past 25years. Evidence from laboratory studies and field tests suggests that implementing certain modifications to the ionic composition of the injection brine leads to greater oil recovery. The role of salinity modification is attributed to its ability to shift wettability of a rock surface toward water wetness. The amount of trapped oil released depends on the nature of rock, oil, and brine surface interactions. Reservoir rocks exhibit different affinities to fluids. Carbonates show stronger adsorption of oil films as opposed to the strongly water-wet and mixed-wet sandstones. The concentration of divalent ions and total salinity of the injection brine are other important factors to consider. Accordingly, this paper provides a review of laboratory and field studies of the role of brine composition on oil recovery from carbonaceous rock as well as rationalization of results using DLVO (Derjaguin, Landau, Verwey and Overbeek) theory of surface forces. DLVO evaluates the contribution of each component of the oil/brine/rock system to the wettability. Measuring zeta potential of each pair of surfaces by a charged particle suspension method is used to estimate double layer forces, disjoining pressure, and contact-angle. We demonstrate the applicability of the DLVO approach by showing a comprehensive experimental study that investigates the effect of divalent ions in carbonates, and uses disjoining pressure results to rationalize observations from core flooding and direct contact-angle measurements. Copyright © 2015 Elsevier B.V. All rights reserved.

Effect of an electric field on the structural and optical properties of fluorinated freely suspended smectic films

NASA Astrophysics Data System (ADS)

Śliwa, I.; Zakharov, A. V.

2017-12-01

Within the framework of the generalized mean-field model that takes into account the anisotropic interactions between the nearest neighbors of molecules forming freely suspended smectic films (FSSFs) and the stabilizing effects of the smectic-A (SmA)-air interface, a numerical study was performed of the structural, thermodynamic, and optical properties of these systems in the process of their layer-by-layer thinning. The results of calculating the disjoining pressure P, the average thickness of the smectic layers L, and the reflectivity index R of a FSSF formed by 5- n-alkyl-2-(4- n-(perfluoroalkyl-methylene oxide)-pentyl) (H10F5MOPP) molecules showed that these values undergo precipitous changes in the process of layer-bylayer thinning of the film. Calculations of R( T) as a function of temperature T exceeding the phase transition temperature of SmA into an isotropic state in the bulk of the liquid crystal material are in good agreement with the experimentally obtained data for the reflectivity of the FSSF formed by H10F5MOPP molecules.

Numerical investigation of thin film of polar liquid with added surfactant

NASA Astrophysics Data System (ADS)

Gordeeva, V. Y.; Lyushnin, A. V.

2017-11-01

The thin film of polar liquid with an added surfactant is investigated numerically in this paper. The evolution equations for film thickness and surface concentrations were solved using the semi-implicit Crank-Nikolson scheme. A few profiles on the liquid film developing from an ellipse-shaped drop were received. It was confirmed that the developing film divides into two coexisting films with predictable thickness. It was discovered that this pecularity of the polar liquid is valid only in little range of vapor pressure, which corresponds to the disjoining pressure. It was found that the surfactant desorbed on the gas-liquid interface does not effect to the thickness of the film while the surfactant desorbed on the substrate does effect. It was also found that the stable thickness of the film grows with absolute value of the vapor pressure in stated little range.

Effect of pressure on the α relaxation in glycerol and xylitol

NASA Astrophysics Data System (ADS)

Paluch, M.; Casalini, R.; Hensel-Bielowka, S.; Roland, C. M.

2002-06-01

The effect of pressure on the dielectric relaxation of two polyhydroxy alcohols is examined by analysis of existing data on glycerol, together with new measurements on xylitol. The fragility, or Tg-normalized temperature dependence, changes with pressure for low pressures, but becomes invariant above 1 GPa. When compared at temperatures for which the α-relaxation times are equal, there is no effect of pressure (<1 GPa) on the shape of the α dispersion at higher temperatures. However, nearer Tg, pressure broadens the α peak, consistent with the expected correlation of fragility with the breadth of the relaxation function. We also observe that the α-relaxation peaks for both glycerol and xylitol show an excess intensity at higher frequencies. For xylitol, unlike for glycerol, at lower temperatures this wing disjoins to form a separate peak. For both glass formers, elevated pressure causes the excess wing to become more separated from the peak maximum; that is, the properties of the primary and excess intensities are not correlated. This implies that the excess wing in glycerol is also a distinct secondary process, although it cannot be resolved from the primary peak.

Contact line motion over substrates with spatially non-uniform properties

NASA Astrophysics Data System (ADS)

Ajaev, Vladimir; Gatapova, Elizaveta; Kabov, Oleg

2017-11-01

We develop mathematical models of moving contact lines over flat solid surfaces with spatial variation of temperature and wetting properties under the conditions when evaporation is significant. The gas phase is assumed to be pure vapor and a lubrication-type framework is employed for describing viscous flow in the liquid. Marangoni stresses at the liquid surface arise as a result of temperature variation in the vapor phase, non-equilibrium effects during evaporation at the interface, and Kelvin effect. The relative importance of these three factors is determined. Variation of wetting properties is modeled through a two-component disjoining pressure, with the main focus on spatially periodic patterns leading to time-periodic variation of the contact line speed.

STABILITY OF AQUEOUS FILMS BETWEEN BUBBLES

PubMed Central

Ohnishi, Satomi; Vogler, Erwin A.; Horn, Roger G.

2010-01-01

Film thinning experiments have been conducted with aqueous films between two air phases in a thin film pressure balance. The films are free of added surfactant but simple NaCl electrolyte is added in some experiments. Initially the experiments begin with a comparatively large volume of water in a cylindrical capillary tube a few mm in diameter, and by withdrawing water from the center of the tube the two bounding menisci are drawn together at a prescribed rate. This models two air bubbles approaching at a controlled speed. In pure water the results show three regimes of behavior depending on the approach speed: at slow speed (<1 µm/s) it is possible to form a flat film of pure water, ~100 nm thick, that is stabilised indefinitely by disjoining pressure due to repulsive double-layer interactions between naturally-charged air/water interfaces. The data are consistent with a surface potential of −57 mV on the bubble surfaces. At intermediate approach speed (~1 – 150 µm/s) the films are transiently stable due to hydrodynamic drainage effects, and bubble coalescence is delayed by ~10 – 100 s. At approach speeds greater than ~150 µm/s the hydrodynamic resistance appears to become negligible, and the bubbles coalesce without any measurable delay. Explanations for these observations are presented that take into account DLVO and Marangoni effects entering through disjoining pressure, surface mobility and hydrodynamic flow regimes in thin film drainage. In particular, it is argued that the dramatic reduction in hydrodynamic resistance is a transition from viscosity-controlled drainage to inertia-controlled drainage associated with a change from immobile to mobile air/water interfaces on increasing the speed of approach of two bubbles. A simple model is developed that accounts for the boundaries between different film stability or coalescence regimes. Predictions of the model are consistent with the data, and the effects of adding electrolyte can be explained. In particular, addition of electrolyte at high concentration inhibits the near-instantaneous coalescence phenomenon, thereby contributing to increased foam film stability at high approach speeds, as reported in previous literature. This work highlights the significance of bubble approach speed as well as electrolyte concentration in affecting bubble coalescence. PMID:20146434

Nanoscale modeling for ultrathin liquid films: Spreading and coupled layering

NASA Astrophysics Data System (ADS)

Phillips, David Michael

The hard disk drive (HDD) industry is currently experiencing a compound annual growth rate of 100% for the areal density. Current production drives have an areal density of 80 Gbit in-2, and drives with an areal density of 100 Gbit in-2 have been recently demonstrated. While much of this growth has been fueled by the development of new read/write heads, some of this gain was achieved by reducing the spacing between the heads and the magnetic media. This in turn reduces the spacing at the head-disk interface (HDI). The HDI in a HDD system consists of a slider, which contains the read/write heads, flying over the disk surface on an air bearing. The current designed separation distance, or fly height, is less than 10 nm. This spacing is expected to reduce to a mere 5 nm within the next few years. With the reduced fly height, intermittent contacts at the HDI become more probable. Only a thin lubricant film of perfluoropolyether (PFPE) and a sputtered carbon overcoat on the disk surface protect the slider and the stored data from mechanical and thermal damage. The PFPE film is quite thin, with a thickness of less than 2 nm or about a monolayer of molecules. During an HDI contact, the PFPE film is considered sacrificial and is often depleted in the contact area. In order to maintain adequate protection for the disk surface, PFPE molecules from the surrounding film must replenish the depleted area. This replenishment ability directly opposes the requirement that the PFPE film must not spin-off of the disk surface due to the disk rotation rate, which is as high as 10,000 RPM in current drives. To balance the PFPE films to sufficiently meet both requirements, HDD manufacturers functionalized the endgroups of the PFPE molecules to allow some portion of the lubricant film to reversibly bond with the disk overcoat. The result is a lubricant film that has a slower replenishment but does not spin-off. The work presented here focuses on the replenishment ability of thin films of liquid PFPE. The experimental analogue of replenishment is the one-dimensional spreading analysis. PFPEs with functional endgroups demonstrated coupled molecular layering and dewetting phenomena during the spreading analysis, while PFPEs with nonfunctional endgroups did not. All of the PFPE thin films spread via a diffusive process and had diffusion coefficients that depended on the local film thickness. A theoretical analysis is presented here for both the governing equation and the disjoining pressure driving force for the PFPE thin film spreading. For PFPEs with non-functional endgroups, a reasonable analysis is performed on the diffusion coefficient for two classes of film: submonolayer and multilayer. The diffusion coefficient of PFPEs with functional endgroups are qualitatively linked to the gradient of the film disjoining pressure. To augment this theory, both lattice-based and off-lattice Monte Carlo simulations are conducted for PFPE film models. The lattice-based model shows the existence of a critical functional endgroup interaction strength. It is also used to study the break-up of molecular layers for a spreading film via a fractal analysis. The off-lattice model is used to calculate the anisotropic pressure tensor for the model PFPE thin film and subsequently the film disjoining pressure. The model also qualitatively analyzes of the self diffusion in the film.

A three-scale model for ionic solute transport in swelling clays incorporating ion-ion correlation effects

NASA Astrophysics Data System (ADS)

Le, Tien Dung; Moyne, Christian; Murad, Marcio A.

2015-01-01

A new three-scale model is proposed to describe the movement of ionic species of different valences in swelling clays characterized by three separate length scales (nano, micro, and macro) and two levels of porosity (nano- and micropores). At the finest (nano) scale the medium is treated as charged clay particles saturated by aqueous electrolyte solution containing monovalent and divalent ions forming the electrical double layer. A new constitutive law is constructed for the disjoining pressure based on the numerical resolution of non-local problem at the nanoscale which, in contrast to the Poisson-Boltzmann theory for point charge ions, is capable of capturing the short-range interactions between the ions due to their finite size. At the intermediate scale (microscale), the two-phase homogenized particle/electrolyte solution system is represented by swollen clay clusters (or aggregates) with the nanoscale disjoining pressure incorporated in a modified form of Terzaghi's effective principle. At the macroscale, the electro-chemical-mechanical couplings within clay clusters is homogenized with the ion transport in the bulk fluid lying in the micro pores. The resultant macroscopic picture is governed by a three-scale model wherein ion transport takes place in the bulk solution strongly coupled with the mechanics of the clay clusters which play the role of sources/sinks of mass to the bulk fluid associated with ion adsorption/desorption in the electrical double layer at the nanoscale. Within the context of the quasi-steady version of the multiscale model, wherein the electrolyte solution in the nanopores is assumed at instantaneous thermodynamic equilibrium with the bulk fluid in the micropores, we build-up numerically the ion-adsorption isotherms along with the constitutive law of the retardation coefficients of monovalent and divalent ions. In addition, the constitutive law for the macroscopic swelling pressure is reconstructed numerically showing patterns of attractive forces between particles for bivalent ions for particular ranges of bulk concentrations. The three-scale model is applied to numerically simulate ion diffusion in a compacted clay liner underneath a sanitary landfill. Owing to the distinct constitutive behavior of the swelling pressure and partition coefficient for each ionic species, different compaction regimes and diffusion/adsorption patterns, with totally different characteristic time scales, are observed for sodium and calcium migration in the clay liner.

Molecular dewetting on insulators.

PubMed

Burke, S A; Topple, J M; Grütter, P

2009-10-21

Recent attention given to the growth and morphology of organic thin films with regard to organic electronics has led to the observation of dewetting (a transition from layer(s) to islands) of molecular deposits in many of these systems. Dewetting is a much studied phenomenon in the formation of polymer and liquid films, but its observation in thin films of the 'small' molecules typical of organic electronics requires additional consideration of the structure of the interface between the molecular film and the substrate. This review covers some key concepts related to dewetting and molecular film growth. In particular, the origins of different growth modes and the thickness dependent interactions which give rise to dewetting are discussed in terms of surface energies and the disjoining pressure. Characteristics of molecular systems which may lead to these conditions, including the formation of metastable interface structures and commensurate-incommensurate phase transitions, are also discussed. Brief descriptions of some experimental techniques which have been used to study molecular dewetting are given as well. Examples of molecule-on-insulator systems which undergo dewetting are described in some detail, specifically perylene derivatives on alkali halides, C(60) on alkali halides, and the technologically important system of pentacene on SiO(2). These examples point to some possible predicting factors for the occurrence of dewetting, most importantly the formation of an interface layer which differs from the bulk crystal structure.

Numerical simulation and stability analysis of solutocapillary effect in ultrathin films

NASA Astrophysics Data System (ADS)

Gordeeva, V. Yu.; Lyushnin, A. V.

2017-04-01

Polar fluids, like water or polydimethylsiloxane, are widely used in technical and medical applications. Capillary effects arising from surface tension gradients can be significant in thin liquid films. The present paper is dedicated to investigation of capillary flow due to a surfactant added to a polar liquid under conditions when intermolecular forces and disjoining pressure play an important role. Evolution equations are formulated for a film profile and the surfactant concentration. Stability analysis shows that the Marangoni effect destabilizes the film, and oscillatory modes appear at slow evaporation rates. We find that the film has four stability modes of at slow evaporation: monotonic stable, monotonic unstable, oscillatory stable, and oscillatory unstable, depending on the wave number of disturbances.

The low salinity effect at high temperatures

DOE PAGES

Xie, Quan; Brady, Patrick V.; Pooryousefy, Ehsan; ...

2017-04-05

The mechanism(s) of low salinity water flooding (LSWF) must be better understood at high temperatures and pressures if the method is to be applied in high T/P kaolinite-bearing sandstone reservoirs. We measured contact angles between a sandstone and an oil (acid number, AN = 3.98 mg KOH/g, base number, BN = 1.3 mg KOH/g) from a reservoir in the Tarim Field in western China in the presence of various water chemistries. We examined the effect of aqueous ionic solutions (formation brine, 100X diluted formation brine, and softened water), temperature (60, 100 and 140 °C) and pressure (20, 30, 40, andmore » 50 MPa) on the contact angle. We also measured the zeta potential of the oil/water and water/rock interfaces to calculate oil/brine/rock disjoining pressures. A surface complexation model was developed to interpret contact angle measurements and compared with DLVO theory predictions. Contact angles were greatest in formation water, followed by the softened water, and low salinity water at the same pressure and temperature. Contact angles increased slightly with temperature, whereas pressure had little effect. DLVO and surface complexation modelling predicted similar wettability trends and allow reasonably accurate interpretation of core-flood results. Water chemistry has a much larger impact on LSWF than reservoir temperature and pressure. As a result, low salinity water flooding should work in high temperature and high pressure kaolinite-bearing sandstone reservoirs.« less

The low salinity effect at high temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, Quan; Brady, Patrick V.; Pooryousefy, Ehsan

The mechanism(s) of low salinity water flooding (LSWF) must be better understood at high temperatures and pressures if the method is to be applied in high T/P kaolinite-bearing sandstone reservoirs. We measured contact angles between a sandstone and an oil (acid number, AN = 3.98 mg KOH/g, base number, BN = 1.3 mg KOH/g) from a reservoir in the Tarim Field in western China in the presence of various water chemistries. We examined the effect of aqueous ionic solutions (formation brine, 100X diluted formation brine, and softened water), temperature (60, 100 and 140 °C) and pressure (20, 30, 40, andmore » 50 MPa) on the contact angle. We also measured the zeta potential of the oil/water and water/rock interfaces to calculate oil/brine/rock disjoining pressures. A surface complexation model was developed to interpret contact angle measurements and compared with DLVO theory predictions. Contact angles were greatest in formation water, followed by the softened water, and low salinity water at the same pressure and temperature. Contact angles increased slightly with temperature, whereas pressure had little effect. DLVO and surface complexation modelling predicted similar wettability trends and allow reasonably accurate interpretation of core-flood results. Water chemistry has a much larger impact on LSWF than reservoir temperature and pressure. As a result, low salinity water flooding should work in high temperature and high pressure kaolinite-bearing sandstone reservoirs.« less

Modeling of nanoscale liquid mixture transport by density functional hydrodynamics

NASA Astrophysics Data System (ADS)

Dinariev, Oleg Yu.; Evseev, Nikolay V.

2017-06-01

Modeling of multiphase compositional hydrodynamics at nanoscale is performed by means of density functional hydrodynamics (DFH). DFH is the method based on density functional theory and continuum mechanics. This method has been developed by the authors over 20 years and used for modeling in various multiphase hydrodynamic applications. In this paper, DFH was further extended to encompass phenomena inherent in liquids at nanoscale. The new DFH extension is based on the introduction of external potentials for chemical components. These potentials are localized in the vicinity of solid surfaces and take account of the van der Waals forces. A set of numerical examples, including disjoining pressure, film precursors, anomalous rheology, liquid in contact with heterogeneous surface, capillary condensation, and forward and reverse osmosis, is presented to demonstrate modeling capabilities.

Specific effects of Ca2+ ions and molecular structure of β-lactoglobulin interfacial layers that drive macroscopic foam stability† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sm00636a Click here for additional data file.

PubMed Central

Schulze-Zachau, Felix; Nagel, Eva; Engelhardt, Kathrin; Stoyanov, Stefan; Gochev, Georgi; Khristov, Khr.; Mileva, Elena; Exerowa, Dotchi; Miller, Reinhard; Peukert, Wolfgang

2016-01-01

β-Lactoglobulin (BLG) adsorption layers at air–water interfaces were studied in situ with vibrational sum-frequency generation (SFG), tensiometry, surface dilatational rheology and ellipsometry as a function of bulk Ca2+ concentration. The relation between the interfacial molecular structure of adsorbed BLG and the interactions with the supporting electrolyte is additionally addressed on higher length scales along the foam hierarchy – from the ubiquitous air–water interface through thin foam films to macroscopic foam. For concentrations <1 mM, a strong decrease in SFG intensity from O–H stretching bands and a slight increase in layer thickness and surface pressure are observed. A further increase in Ca2+ concentrations above 1 mM causes an apparent change in the polarity of aromatic C–H stretching vibrations from interfacial BLG which we associate to a charge reversal at the interface. Foam film measurements show formation of common black films at Ca2+ concentrations above 1 mM due to considerable decrease of the stabilizing electrostatic disjoining pressure. These observations also correlate with a minimum in macroscopic foam stability. For concentrations >30 mM Ca2+, micrographs of foam films show clear signatures of aggregates which tend to increase the stability of foam films. Here, the interfacial layers have a higher surface dilatational elasticity. In fact, macroscopic foams formed from BLG dilutions with high Ca2+ concentrations where aggregates and interfacial layers with higher elasticity are found, showed the highest stability with much smaller bubble sizes. PMID:27337699

Instability and dynamics of volatile thin films

NASA Astrophysics Data System (ADS)

Ji, Hangjie; Witelski, Thomas P.

2018-02-01

Volatile viscous fluids on partially wetting solid substrates can exhibit interesting interfacial instabilities and pattern formation. We study the dynamics of vapor condensation and fluid evaporation governed by a one-sided model in a low-Reynolds-number lubrication approximation incorporating surface tension, intermolecular effects, and evaporative fluxes. Parameter ranges for evaporation-dominated and condensation-dominated regimes and a critical case are identified. Interfacial instabilities driven by the competition between the disjoining pressure and evaporative effects are studied via linear stability analysis. Transient pattern formation in nearly flat evolving films in the critical case is investigated. In the weak evaporation limit unstable modes of finite-amplitude nonuniform steady states lead to rich droplet dynamics, including flattening, symmetry breaking, and droplet merging. Numerical simulations show that long-time behaviors leading to evaporation or condensation are sensitive to transitions between filmwise and dropwise dynamics.

Superstable Ultrathin Water Film Confined in a Hydrophilized Carbon Nanotube.

PubMed

Tomo, Yoko; Askounis, Alexandros; Ikuta, Tatsuya; Takata, Yasuyuki; Sefiane, Khellil; Takahashi, Koji

2018-03-14

Fluids confined in a nanoscale space behave differently than in the bulk due to strong interactions between fluid molecules and solid atoms. Here, we observed water confined inside "open" hydrophilized carbon nanotubes (CNT), with diameter of tens of nanometers, using transmission electron microscopy (TEM). A 1-7 nm water film adhering to most of the inner wall surface was observed and remained stable in the high vacuum (order of 10 -5 Pa) of the TEM. The superstability of this film was attributed to a combination of curvature, nanoroughness, and confinement resulting in a lower vapor pressure for water and hence inhibiting its vaporization. Occasional, suspended ultrathin water film with thickness of 3-20 nm were found and remained stable inside the CNT. This film thickness is 1 order of magnitude smaller than the critical film thickness (about 40 nm) reported by the Derjaguin-Landau-Verwey-Overbeek theory and previous experimental investigations. The stability of the suspended ultrathin water film is attributed to the additional molecular interactions due to the extended water meniscus, which balances the rest of the disjoining pressures.

Nucleation type instabilities in partially wetting nanoscale nematic liquid films

NASA Astrophysics Data System (ADS)

Lam, Michael; Cummings, Linda; Kondic, Lou

2016-11-01

Nucleation type instabilities are studied in nematic liquid crystal (NLC) films with thicknesses less than a micrometer. Within the framework of the long wave approximation, a 4th order nonlinear partial differential equation is proposed for the free surface height. Unlike simple fluids, NLC molecules have a dipole moment which induces an elastic response due to deformation in the bulk of the fluid. The model includes the balance between the bulk elasticity energy and the anchoring (boundary) energy at the substrate and free surface, and van der Waals' intermolecular forces, by means of a structural disjoining pressure. In this presentation, we focus on two-dimensional flow and present simulation results for a flat film with a localized perturbation. We are interested in the morphology of the dewetted film as a function of the initial film thickness. We will show that there exists a range of film thicknesses within the linearly unstable flat film regime where stability analysis does not explain the morphology of the dewetted film. Marginal stability criterion (MSC) is used to derive an analytical expression for the velocity at which a perturbation propagates into the unstable flat film. Finally, we discuss the degree to which MSC can be used to explain the observed morphology.

Contact angle hysteresis and oil film lubrication in electrowetting with two immiscible liquids

NASA Astrophysics Data System (ADS)

Gao, J.; Mendel, N.; Dey, R.; Baratian, D.; Mugele, F.

2018-05-01

Electrowetting (EW) of water drops in ambient oil has found a wide range of applications including lab-on-a-chip devices, display screens, and variable focus lenses. The efficacy of all these applications is dependent on the contact angle hysteresis (CAH), which is generally reduced in the presence of ambient oil due to thin lubrication layers. While it is well-known that AC voltage reduces the effective contact angle hysteresis (CAH) for EW in ambient air, we demonstrate here that CAH for EW in ambient oil increases with increasing AC and DC voltage. Taking into account the disjoining pressure of the fluoropolymer-oil-water system, short range chemical interactions, viscous oil entrainment, and electrostatic stresses, we find that this observation can be explained by progressive thinning of the oil layer underneath the drop with increasing voltage. This exposes the droplet to the roughness of the underlying solid and thereby increases hysteresis.

Wetting of silicone oil onto a cell-seeded substrate

NASA Astrophysics Data System (ADS)

Lu, Yongjie; Chan, Yau Kei; Chao, Youchuang; Shum, Ho Cheung

2017-11-01

Wetting behavior of solid substrates in three-phase systems containing two immiscible liquids are widely studied. There exist many three-phase systems in biological environments, such as droplet-based microfluidics or tamponade of silicone oil for eye surgery. However, few studies focus on wetting behavior of biological surfaces with cells. Here we investigate wetting of silicone oil onto cell-seeded PMMA sheet immersed in water. Using a simple parallel-plate cell, we show the effect of cell density, viscosity of silicone oil, morphology of silicone oil drops and interfacial tension on the wetting phenomenon. The dynamics of wetting is also observed by squeezing silicone oil drop using two parallel plates. Experimental results are explained based on disjoining pressure which is dependent on the interaction of biological surfaces and liquid used. These findings are useful for explaining emulsification of silicone oil in ophthalmological applications.

Interfacial Force Field Characterization in a Constrained Vapor Bubble Thermosyphon

NASA Technical Reports Server (NTRS)

DasGupta, Sunando; Plawsky, Joel L.; Wayner, Peter C., Jr.

1995-01-01

Isothermal profiles of the extended meniscus in a quartz cuvette were measured in the earth's gravitational field using an image-analyzing interferometer that is based on computer-enhanced video microscopy of the naturally occurring interference fringes. These profiles are a function of the stress field. Experimentally, the augmented Young-Laplace equation is an excellent model for the force field at the solid-liquid-vapor interfaces for heptane and pentane menisci on quartz and tetradecane on SFL6. The effects of refractive indices of the solid and liquid on the measurement techniques were demonstrated. Experimentally obtained values of the disjoining pressure and dispersion constants were compared to those predicted from the Dzyaloshinskii - Lifshitz - Pilaevskii theory for an ideal surface and reasonable agreements were obtained. A parameter introduced gives a quantitative measurement of the closeness of the system to equilibrium. The nonequilibrium behavior of this parameter is also presented

Domain and rim growth kinetics in stratifying foam films

NASA Astrophysics Data System (ADS)

Zhang, Yiran; Yilixiati, Subinuer; Sharma, Vivek

Foam films are freely standing thin liquid films that typically consist of two surfactant-laden surfaces that are ~5 nm - 10 micron apart. Sandwiched between these interfacial layers is a fluid that drains primarily under the influence of viscous and interfacial forces, including disjoining pressure. Interestingly, a layered ordering of micelles inside the foam films (thickness <100 nm) leads to a stepwise thinning phenomena called stratification, which results in a thickness-dependent variation in reflected light intensity, visualized as progressively darker shades of gray. Thinner, darker domains spontaneously grow within foam films. During the initial expansion, a rim forms near the contact line between the growing thinner domain and the surrounding region, which influences the dynamics of domain growth as well as stratification Using newly developed interferometry digitial imaging optical microscopy (IDIOM) technique, we capture the rim evolution dynamics. Finally, we also develop a theoretical model to describe both rim evolution and domain growth dynamics.

Foam-oil interaction in porous media: implications for foam assisted enhanced oil recovery.

PubMed

Farajzadeh, R; Andrianov, A; Krastev, R; Hirasaki, G J; Rossen, W R

2012-11-15

The efficiency of a foam displacement process in enhanced oil recovery (EOR) depends largely on the stability of foam films in the presence of oil. Experimental studies have demonstrated the detrimental impact of oil on foam stability. This paper reviews the mechanisms and theories (disjoining pressure, coalescence and drainage, entering and spreading of oil, oil emulsification, pinch-off, etc.) suggested in the literature to explain the impact of oil on foam stability in the bulk and porous media. Moreover, we describe the existing approaches to foam modeling in porous media and the ways these models describe the oil effect on foam propagation in porous media. Further, we present various ideas on an improvement of foam stability and longevity in the presence of oil. The outstanding questions regarding foam-oil interactions and modeling of these interactions are pointed out. Copyright © 2012 Elsevier B.V. All rights reserved.

Lubricant dynamics under sliding condition in disk drives

NASA Astrophysics Data System (ADS)

Wu, Lin

2006-07-01

In this paper, we develop a two-dimensional flow model for the lubricant flow dynamics under a sliding head in disk drives. Our two-dimensional model includes important physics such as viscous force, external air shearing stress, air bearing pressure, centrifugal force, disjoining pressure, and surface tension. Our analysis shows that the lubricant flow dynamics under the sliding condition is a fully two-dimensional phenomenon and the circumferential lubricant flow is strongly coupled to the radial flow. It is necessary to have a two-dimensional flow model that couples the circumferential and radial flows together and includes all important physics to achieve realistic predictions. Our results show that the external air shearing stress has a dominant effect on the lubricant flow dynamics. Both velocity slippage at wall and Poiseuille flow effects have to be considered in the evaluation of the air shearing stress under the head. The nonuniform air bearing pressure has a non-negligible effect on the lubricant film dynamics mostly through the Poiseuille flow effect on the air shearing stress but not from its direct pushing or sucking effect on the lubricant surface. Prediction of the formation of lubricant depletion tracks under a sliding head using the two-dimensional model agrees reasonably well with the existing experimental measurements.

Numerical Simulation of rivulet build up via lubrication equations

NASA Astrophysics Data System (ADS)

Suzzi, N.; Croce, G.

2017-11-01

A number of engineering problems involve the evolution of a thin layer of liquid over a non-wettable substrate. For example, CO2 chemical absorption is carried out in packed columns, where post-combustion CO2 flows up while liquid solvent falls down through a collection of corrugated sheets. Further application include, among others, in-flight icing simulations, moisture condensation on de-humidifier fins, fogging build up and removal. Here, we present a development of an in-house code solving numerically the 2D lubrication equation for a film flowing down an inclined plate. The disjoining pressure approach is followed, in order to model both the contact line discontinuity and the surface wettability. With respect to the original implementation, the full modeling of capillary pressure terms according to Young- Laplace relation allows to investigate contact angles close to π/2. The code is thus validated with literature numerical results, obtained by a fully 3D approach (VOF), showing satisfying agreement despite a strong reduction in terms of computational cost. Steady and unsteady wetting dynamics of a developing rivulet are investigated (and validated) under different load conditions and for different values of the contact angles.

Evaporation thermal anslysis of Swallow-tailed Axial-grooved Heat Pipe

NASA Astrophysics Data System (ADS)

Zhang, Renping

2018-03-01

A detailed mathematical model that describes evaporating characteristics through thin liquid film at the evaporator section of swallow-tailed axial-grooved heat pipe was developed. The numerical simulation results about thin film profile, liquid-vapour interface temperature, evaporating rate and heat flux at the evaporating thin film region were given by the current investigation and the effect of superheat on the liquid-vapour interface temperature, evaporating mass rate and heat flux was discussed. Meanwhile, thermal model of the meniscus region at the evaporating section was developed to calculate the rate of heat transfer. The ratio of the heat conduction in the evaporating thin liquid film region and total heat rate were also discussed. It is indicated that the thickness of thin liquid film rises in a nearly linear fashion. The disjoining pressure can be neglected with increasing the liquid film thickness, tends to be negligibly small. The heat transfer rate at the intrinsic meniscus cannot be compared with that of the evaporating liquid film region.

Domain growth kinetics in stratifying foam films

NASA Astrophysics Data System (ADS)

Zhang, Yiran; Sharma, Vivek

2015-11-01

Baking bread, brewing cappuccino, pouring beer, washing dishes, shaving, shampooing, whipping eggs and blowing bubbles all involve creation of aqueous foam films. Typical foam films consist of two surfactant-laden surfaces that are ~ 5 nm - 10 micron apart. Sandwiched between these interfacial layers is a fluid that drains primarily under the influence of viscous and interfacial forces, including disjoining pressure. Interestingly, a layered ordering of micelles inside the foam films (thickness <100 nm) leads to a stepwise thinning phenomena called stratification, which results in a thickness-dependent variation in reflected light intensity, visualized as progressively darker shades of gray. Thinner, darker domains spontaneously grow within foam films. We show that the domain expansion dynamics exhibit two distinct growth regimes with characteristic scaling laws. Though several studies have focused on the expansion dynamics of isolated domains that exhibit a diffusion-like scaling, the change in expansion kinetics observed after domains contact with the Plateau border has not been reported and analyzed before.

Effect of surface roughness on contact line dynamics of a thin droplet

NASA Astrophysics Data System (ADS)

Bhattacharjee, Debanik; Soltannia, Babak; Nazaripoor, Hadi; Sadrzadeh, Mohtada

2017-11-01

Any surface possesses inherent roughness. Droplet spreading on a surface is an example of a contact line problem. The tri-phase contact line is prone to stress singularity which can be relieved by using precursor film assumption and disjoining pressure. In this study, an axisymmetric, incompressible, Newtonian droplet spreading on a surface was investigated. An evolution equation which tracks the droplet height over time was obtained considering the lubrication approximation. The nonlinear PDE of evolution equation was solved using finite difference scheme. A simplified Gaussian model was used as a starting point to assess the role of roughness in the dynamics of contact line. The preliminary results revealed that, for both impermeable and permeable surfaces, the apparent contact angle increased in the presence of defects whereas the equilibrium stage remained unaffected. The apparent contact angle, however, was more strongly dependent on the nature and density of defects for impermeable surfaces due to the longer droplet lifetime. Furthermore, random self-affine and non-Gaussian models are employed. The mathematical model results are finally compared with theoretical models like the Cassie-Baxter, Wenzel, and Penetration modes. NSERC.

Numerical Simulation of Thin Film Breakup on Nonwettable Surfaces

NASA Astrophysics Data System (ADS)

Suzzi, N.; Croce, G.

2017-01-01

When a continuous film flows on a nonwettable substrate surface, it may break up, with the consequent formation of a dry-patch. The actual shape of the resulting water layer is of great interest in several engineering applications, from in-flight icing simulation to finned dehumidifier behavior modeling. Here, a 2D numerical solver for the prediction of film flow behavior is presented. The effect of the contact line is introduced via the disjoining pressure terms, and both gravity and shear are included in the formulation. The code is validated with literature experimental data for the case of a stationary dry-patch on an inclined plane. Detailed numerical results are compared with literature simplified model prediction. Numerical simulation are then performed in order to predict the threshold value of the film thickness allowing for film breakup and to analyze the dependence of the dynamic contact angle on film velocity and position along the contact line. Those informations will be useful in order to efficiently predict more complex configuration involving multiple breakups on arbitrarily curved substrate surfaces (as those involved in in-flight icing phenomena on aircraft).

Free-Surface and Contact Line Motion of Liquid in Microgravity

NASA Technical Reports Server (NTRS)

Schwartz, Leonard W.

1996-01-01

This project involves fundamental studies of the role of nonlinearity in determining the motion of liquid masses under the principal influences of surface tension, viscosity and inertia. Issues to be explored are relevant to aspects of terrestrial processes, as well as being immediately applicable to fluid management in a low-gravity environment. Specific issues include: (1) the mechanic's of liquid masses in large-amplitude motions, (2) the influence of bounding surfaces on the motion, and (3) the ability of such surfaces to control liquid motion by wetting forces, especially when they are augmented by various surface treatments. Mathematical techniques include asymptotic analysis of the governing equations, for problem simplification, and numerical simulation, using both boundary-element and finite-difference methods. The flow problem is divided into an 'outer' or inviscid potential-flow region and one or more inner, or viscous dominated, regions. Relevant to one inner region, the vicinity of the contact line, we discuss time-dependent simulation of slow droplet motion, on a surface of variable wettability, using the lubrication approximation. The simulation uses a disjoining pressure model and reproduces realistic wetting-dewetting behavior.

Interfacial force field characterization of a constrained vapor bubble thermosyphon using IAI

NASA Technical Reports Server (NTRS)

Dasgupta, Sunando; Plawsky, Joel L.; Wayner, Peter C., Jr.

1994-01-01

The isothermal profiles of the extended meniscus in a quartz cuvette were measured in a gravitational field using IAI (image analyzing interferometer) which is based on computer enhanced video microscopy of the naturally occurring interference fringes. The experimental results for heptane and pentane menisci were analyzed using the extended Young-Laplace Equation. These isothermal results characterized the interfacial force field in-situ at the start of the heat transfer experiments by quantifying the dispersion constant for the specific liquid-solid system. The experimentally obtained values of the disjoining pressures and the dispersion constants are compared to the subsequent non-isothermal experiments because one of the major variables in the heat sink capability of the CVBT is the dispersion constant. In all previous studies of micro heat pipes the value of the dispersion constant has been 'guesstimated'. The major advantages of the current glass cell is the ability to view the extended meniscus at all times. Experimentally, we find that the extended Young-Laplace Equation is an excellent model for for the force field at the solid-liquid vapor interfaces.

An Overview of the Molecular Mechanisms of Recombinational DNA Repair

PubMed Central

Kowalczykowski, Stephen C.

2015-01-01

Recombinational DNA repair is a universal aspect of DNA metabolism and is essential for genomic integrity. It is a template-directed process that uses a second chromosomal copy (sister, daughter, or homolog) to ensure proper repair of broken chromosomes. The key steps of recombination are conserved from phage through human, and an overview of those steps is provided in this review. The first step is resection by helicases and nucleases to produce single-stranded DNA (ssDNA) that defines the homologous locus. The ssDNA is a scaffold for assembly of the RecA/RAD51 filament, which promotes the homology search. On finding homology, the nucleoprotein filament catalyzes exchange of DNA strands to form a joint molecule. Recombination is controlled by regulating the fate of both RecA/RAD51 filaments and DNA pairing intermediates. Finally, intermediates that mature into Holliday structures are disjoined by either nucleolytic resolution or topological dissolution. PMID:26525148

Psychiatric diagnosis, psychiatric power and psychiatric abuse.

PubMed Central

Szasz, T

1994-01-01

Psychiatric abuse, such as we usually associate with practices in the former Soviet Union, is related not to the misuse of psychiatric diagnoses, but to the political power intrinsic to the social role of the psychiatrist in totalitarian and democratic societies alike. Some reflections are offered on the modern, therapeutic state's proclivity to treat adults as patients rather than citizens, disjoin rights from responsibilities, and thus corrupt the language of political-philosophical discourse. PMID:7996558

[Diabetes mellitus].

PubMed

Ruiz, J

2012-01-18

The globalization became the topic the most often discussed in the socio-economic field by the media. The direct and indirect effects on the chronic diseases are not fully explored, especially by the biomedicine. Through the filter of the complex thought, which connects instead of disjoining, we try to widen the debate around the diabetes which became an emblematic disease. This change of perspective should enable us to approach the chronic diseases differently. It is the objective of this review.

Role of Viscous Dissipative Processes on the Wetting of Textured Surfaces

PubMed Central

Grewal, H. S.; Nam Kim, Hong; Cho, Il-Joo; Yoon, Eui-Sung

2015-01-01

We investigate the role of viscous forces on the wetting of hydrophobic, semi-hydrophobic, and hydrophilic textured surfaces as second-order effects. We show that during the initial contact, the transition from inertia- to viscous-dominant regime occurs regardless of their surface topography and chemistry. Furthermore, we demonstrate the effect of viscosity on the apparent contact angle under quasi-static conditions by modulating the ratio of a water/glycerol mixture and show the effect of viscosity, especially on the semi-hydrophobic and hydrophobic textured substrates. The reason why the viscous force does not affect the apparent contact angle of the hydrophilic surface is explained based on the relationship between the disjoining pressure and surface chemistry. We further propose a wetting model that can predict the apparent contact angle of a liquid drop on a textured substrate by incorporating a viscous force component in the force balance equation. This model can predict apparent contact angles on semi-hydrophobic and hydrophobic textured surfaces exhibiting Wenzel state more accurately than the Wenzel model, indicating the importance of viscous forces in determining the apparent contact angle. The modified model can be applied for estimating the wetting properties of arbitrary engineered surfaces. PMID:26390958

Direct Numerical Simulation of Fingering Instabilities in Coating Flows

NASA Astrophysics Data System (ADS)

Eres, Murat H.; Schwartz, Leonard W.

1998-11-01

We consider stability and finger formation in free surface flows. Gravity driven downhill drainage and temperature gradient driven climbing flows are two examples of such problems. The former situation occurs when a mound of viscous liquid on a vertical wall is allowed to flow. Constant surface shear stress due to temperature gradients (Marangoni stress) can initiate the latter problem. The evolution equations are derived using the lubrication approximation. We also include the effects of finite-contact angles in the evolution equations using a disjoining pressure model. Evolution equations for both problems are solved using an efficient alternating-direction-implicit method. For both problems a one-dimensional base state is established, that is steady in a moving reference frame. This base state is unstable to transverse perturbations. The transverse wavenumbers for the most rapidly growing modes are found through direct numerical solution of the nonlinear evolution equations, and are compared with published experimental results. For a range of finite equilibrium contact angles, the fingers can grow without limit leading to semi-finite steady fingers in a moving coordinate system. A computer generated movie of the nonlinear simulation results, for several sets of input parameters, will be shown.

Field-Assisted Contact Line Motion in Thin Films.

PubMed

Ghosh, Udita Uday; DasGupta, Sunando

2018-04-25

The balance of intermolecular and surface forces plays a critical role in the transport phenomena near the contact line region of an extended meniscus in several technologically important processes. Externally applied fields can alter the equilibrium and stability of the meniscus with concomitant effects on its shape and spreading characteristics and may even lead to an oscillation. This feature article provides a detailed account of the present and past efforts in exploring the behavior of curved thin liquid films subjected to mild thermal perturbations, heat input, and electrical and magnetic fields for pure as well as colloidal suspensions, including the effects of particle charge and polarity. The shape-dependent intermolecular force field has been evaluated in situ by a nonobtrusive optical technique utilizing the interference phenomena and subsequent image processing. The critical role of disjoining pressure is identified along with the determination of the Hamaker constant. The spatial and temporal variations of the capillary forces are evaluated for the advancing and receding menisci. The Maxwell-stress-induced enhanced spreading during electrowetting, at relatively low voltages, and that due to the application of a magnetic field are discussed with respect to their distinctly different characteristics and application potentials. The use of the augmented Young-Laplace equation elicited additional insights into the fundamental physics for flow in ultrathin liquid films.

Theoretical and Experimental Investigation of the Stability of an Evaporating Constrained Vapor Bubble

NASA Technical Reports Server (NTRS)

Wayner, P. C., Jr.; Plawsky, J. L.; Wong, Harris

2004-01-01

The major accomplishments of the experimental portion of the research were documented in Ling Zheng's doctoral dissertation. Using Pentane, he obtained a considerable amount of data on the stability and heat transfer characteristics of an evaporating meniscus. The important points are that experimental equipment to obtain data on the stability and heat transfer characteristics of an evaporating meniscus were built and successfully operated. The data and subsequent analyses were accepted by the Journal of Heat Transfer for publication in 2004 [PU4]. The work was continued by a new graduate student using HFE-7000 [PU3] and then Pentane at lower heat fluxes. The Pentane results are being analyzed for publication. The experimental techniques are currently being used in our other NASA Grant. The oscillation of the contact line observed in the experiments involves evaporation (retraction part) and spreading. Since both processes occur with finite contact angles, it is important to derive a precise equation of the intermolecular forces (disjoining pressure) valid for non-zero contact angles. This theoretical derivation was accepted for publication by Journal of Fluid Mechanics [PU5]. The evaporation process near the contact line is complicated, and an idealized micro heat pipe has been proposed to help in elucidating the detailed evaporation process [manuscripts in preparation].

Towards a more accurate microscopic description of the moving contact line problem - incorporating nonlocal effects through a statistical mechanics framework

NASA Astrophysics Data System (ADS)

Nold, Andreas; Goddard, Ben; Sibley, David; Kalliadasis, Serafim

2014-03-01

Multiscale effects play a predominant role in wetting phenomena such as the moving contact line. An accurate description is of paramount interest for a wide range of industrial applications, yet it is a matter of ongoing research, due to the difficulty of incorporating different physical effects in one model. Important small-scale phenomena are corrections to the attractive fluid-fluid and wall-fluid forces in inhomogeneous density distributions, which often previously have been accounted for by the disjoining pressure in an ad-hoc manner. We systematically derive a novel model for the description of a single-component liquid-vapor multiphase system which inherently incorporates these nonlocal effects. This derivation, which is inspired by statistical mechanics in the framework of colloidal density functional theory, is critically discussed with respect to its assumptions and restrictions. The model is then employed numerically to study a moving contact line of a liquid fluid displacing its vapor phase. We show how nonlocal physical effects are inherently incorporated by the model and describe how classical macroscopic results for the contact line motion are retrieved. We acknowledge financial support from ERC Advanced Grant No. 247031 and Imperial College through a DTG International Studentship.

Lubricant distribution and its effect on slider air bearing performance over bit patterned media disk of disk drives

NASA Astrophysics Data System (ADS)

Wu, Lin

2011-04-01

The distribution dynamics of a thin lubricant film on a bit-patterned media disk and its effect on the performance of the ultralow flying air bearing slider of disk drives are studied by direct numerical simulations. Our analysis shows that the physics governing lubricant distribution dynamics changes when deep enough sub-100-nm nanostructures are patterned on the disk surface. Air shearing under the slider that dominates lubricant flow on a flat disk may become negligible on a bit-patterned media disk. Surface tension and disjoining pressure become dominant factors instead. Our results show that disks with nanoscale patterns/roughness may no longer be treated as flat, and the air bearing load may strongly depend not only on the geometric detail of disk patterns but also on how lubricants are distributed on the patterns when slider-disk clearance is reduced to sub-10-nm. Air bearing load and consequently the slider's flying attitude are affected by disk pattern geometry, average lubricant thickness, and material properties of lubricant such as the surface tension coefficient and Hamaker constant. The significantly expanded parameter space, upon which ultralow flying slider's dynamics depends, has to be seriously considered in evaluating the head/disk interface tribology performance of next generation patterned media magnetic recording systems.

Relaxation of contact-line singularities solely by the Kelvin effect and apparent contact angles for isothermal volatile liquids in contact with air

NASA Astrophysics Data System (ADS)

Rednikov, Alexey; Colinet, Pierre

2013-11-01

The contact (triple) line of a volatile liquid on a flat solid is studied theoretically. Like with a pure-vapor atmosphere [Phys. Rev. E 87, 010401, 2013], but here for isothermal diffusion-limited evaporation/condensation in the presence of an inert gas, we rigorously show that the notorious contact-line singularities (related to motion or phase change itself) can be regularized solely on account of the Kelvin effect (curvature dependence of the saturation conditions). No disjoining pressure, precursor films or Navier slip are in fact needed to this purpose, and nor are they taken into consideration here (``minimalist'' approach). The model applies to both perfect (zero Young's angle) and partial wetting, and is in particular used to study the related issue of evaporation-induced contact angles. Their modification by the contact-line motion (either advancing or receding) is assessed. The formulation is posed for a distinguished immediate vicinity of the contact line (the ``microregion''), the corresponding problem decoupling to leading order, here up to one unknown coefficient, from what actually happens at the macroscale. The lubrication approximation (implying sufficiently small contact angles) is used in the liquid, coupled with the diffusion equation in the gaz phase. Supported by ESA and BELSPO PRODEX and F.R.S.-FNRS.

Determination of the dispersion constant in a constrained vapor bubble thermosyphon

NASA Technical Reports Server (NTRS)

Dasgupta, Sunando; Plawsky, Joel L.; Wayner, Peter C., Jr.

1995-01-01

The isothermal profiles of the extended meniscus in a quartz cuvette were measured in a gravitational field using an image analyzing interferometer which is based on computer enhanced video microscopy of the naturally occurring interference fringes. The experimental results for heptane and pentane menisci were analyzed using the extended Young Laplace Equation. These isothermal results characterized the interfacial force field in-siru at the start of the heat transfer experiments by quantifying the dispersion constant, which is a function of the liquid-solid system and cleaning procedures. The experimentally obtained values of the disjoining pressure and the dispersion constants were compared to that predicted from the DLP theory and good agreements were obtained. The measurements are critical to the subsequent non-isothermal experiments because one of the major variables in the heat sink capability of the Constrained Vapor Bubble Thermosyphon, CVBT, is the dispersion constant. In all previous studies of micro heat pipes the value of the dispersion constant has been 'estimated'. One of the major advantages of the current glass cell is the ability to view the extended meniscus at all times. Experimentally, we find that the extended Young-Laplace Equation is an excellent model for the force field at the solid-liquid-vapor interfaces.

Transient porosity pulses and microfracturing during a stress-generating retrograde metamorphic reaction

NASA Astrophysics Data System (ADS)

Renard, F.; Zheng, X.; Cordonnier, B.; Zhu, W.; Jamtveit, B.

2017-12-01

Several geological processes involve mineral transformations where nominally dry rocks transform into hydrated ones when left in contact with water (i.e. eclogitization, serpentinization). In these systems, the transformation induces stress if the rock is confined, and the new minerals create a so-called force of crystallization. Here, we study a model retrograde metamorphic reaction, the hydration of periclase, MgO, into brucite, Mg(OH)2, to quantify the coupling between reaction, stress generation, porosity evolution and fracturing. This hydration reaction generates a volume increase of 110%, and a density decrease of 33.8% of the solid. Samples of a microporous MgO ceramics were reacted at 170-211°C, 5-80 MPa confining pressure, 6-95 MPa differential stress and 5 MPa pore fluid pressure. They were installed into an X-ray transparent triaxial deformation rig, called Hades, and mounted on a synchrotron microtomography stage. Each experiment lasted between 2 and 5 hours, during which between 35 and 130 three-dimensional images were acquired, allowing to follow the chemical transformation and the deformation of the sample. Below 30 MPa mean pressure, the hydration reaction was coupled to fracturing of the MgO ceramics, and the transformation rate followed a sigmoidal kinetics curve with a slow initiation, a fast reaction coupled to fracturing and the generation of a transient porosity pulse, and a slow-down until an almost complete transformation of periclase into brucite.. Conversely, above 30 MPa, the reaction kinetics was very slow, without fracturing over the time scale of the experiment. When considering the driving force of the hydration reaction, stress generation should be several hundreds MPa, whereas the present experiments show that fracturing occurred only below 30 MPa. This indicates that the potential energy due to phase transformation generates much lower stress than what is estimated from non-equilibrium thermodynamics. A possible interpretation of this observation is that the stress created by the reaction may overcome the disjoining pressure at the grain-grain interface, expelling the water film trapped there and reducing the kinetics of reaction. As a consequence, only a fraction of the available potential driving force was used to accelerate the reaction by microfracturing.

Chronicles of foam films.

PubMed

Gochev, G; Platikanov, D; Miller, R

2016-07-01

The history of the scientific research on foam films, traditionally known as soap films, dates back to as early as the late 17th century when Boyle and Hooke paid special attention to the colours of soap bubbles. Their inspiration was transferred to Newton, who began systematic study of the science of foam films. Over the next centuries, a number of scientists dealt with the open questions of the drainage, stability and thickness of foam films. The significant contributions of Plateau and Gibbs in the middle/late 19th century are particularly recognized. After the "colours" method of Newton, Reinold and Rücker as well as Johhonnot developed optical methods for measuring the thickness of the thinner "non-colour" films (first order black) that are still in use today. At the beginning of the 20th century, various aspects of the foam film science were elucidated by the works of Dewar and Perrin and later by Mysels. Undoubtedly, the introduction of the disjoining pressure by Derjaguin and the manifestation of the DLVO theory in describing the film stability are considered as milestones in the theoretical development of foam films. The study of foam films gained momentum with the introduction of the microscopic foam film methodology by Scheludko and Exerowa, which is widely used today. This historical perspective serves as a guide through the chronological development of knowledge on foam films achieved over several centuries. Copyright © 2015 Elsevier B.V. All rights reserved.

Riemann surfaces of complex classical trajectories and tunnelling splitting in one-dimensional systems

NASA Astrophysics Data System (ADS)

Harada, Hiromitsu; Mouchet, Amaury; Shudo, Akira

2017-10-01

The topology of complex classical paths is investigated to discuss quantum tunnelling splittings in one-dimensional systems. Here the Hamiltonian is assumed to be given as polynomial functions, so the fundamental group for the Riemann surface provides complete information on the topology of complex paths, which allows us to enumerate all the possible candidates contributing to the semiclassical sum formula for tunnelling splittings. This naturally leads to action relations among classically disjoined regions, revealing entirely non-local nature in the quantization condition. The importance of the proper treatment of Stokes phenomena is also discussed in Hamiltonians in the normal form.

The nanoaquarium: A nanofluidic platform for in situ transmission electron microscopy in liquid media

NASA Astrophysics Data System (ADS)

Grogan, Joseph M.

There are many scientifically interesting and technologically relevant nanoscale phenomena that take place in liquid media. Examples include aggregation and assembly of nanoparticles; colloidal crystal formation; liquid phase growth of structures such as nanowires; electrochemical deposition and etching for fabrication processes and battery applications; interfacial phenomena; boiling and cavitation; and biological interactions. Understanding of these fields would benefit greatly from real-time, in situ transmission electron microscope (TEM) imaging with nanoscale resolution. Most liquids cannot be imaged by traditional TEM due to evaporation in the high vacuum environment and the requirement that samples be very thin. Liquid-cell in situ TEM has emerged as an exciting new experimental technique that hermetically seals a thin slice of liquid between two electron transparent membranes to enable TEM imaging of liquid-based processes. This work presents details of the fabrication of a custom-made liquid-cell in situ TEM device, dubbed the nanoaquarium. The nanoaquarium's highlights include an exceptionally thin sample cross section (10s to 100s of nm); wafer scale processing that enables high-yield mass production; robust hermetic sealing that provides leak-free operation without use of glue, epoxy, or any polymers; compatibility with lab-on-chip technology; and on-chip integrated electrodes for sensing and actuation. The fabrication process is described, with an emphasis on direct wafer bonding. Experimental results involving direct observation of colloid aggregation using an aqueous solution of gold nanoparticles are presented. Quantitative analysis of the growth process agrees with prior results and theory, indicating that the experimental technique does not radically alter the observed phenomenon. For the first time, in situ observations of nanoparticles at a contact line and in an evaporating thin film of liquid are reported, with applications for techniques such as dip-coating and drop-casting, commonly used for depositing nanoparticles on a surface via convective-capillary assembly. Theoretical analysis suggests that the observed particle motion and aggregation are caused by gradients in surface tension and disjoining pressure in the thin liquid film.

Capillary wave theory of adsorbed liquid films and the structure of the liquid-vapor interface

NASA Astrophysics Data System (ADS)

MacDowell, Luis G.

2017-08-01

In this paper we try to work out in detail the implications of a microscopic theory for capillary waves under the assumption that the density is given along lines normal to the interface. Within this approximation, which may be justified in terms of symmetry arguments, the Fisk-Widom scaling of the density profile holds for frozen realizations of the interface profile. Upon thermal averaging of capillary wave fluctuations, the resulting density profile yields results consistent with renormalization group calculations in the one-loop approximation. The thermal average over capillary waves may be expressed in terms of a modified convolution approximation where normals to the interface are Gaussian distributed. In the absence of an external field we show that the phenomenological density profile applied to the square-gradient free energy functional recovers the capillary wave Hamiltonian exactly. We extend the theory to the case of liquid films adsorbed on a substrate. For systems with short-range forces, we recover an effective interface Hamiltonian with a film height dependent surface tension that stems from the distortion of the liquid-vapor interface by the substrate, in agreement with the Fisher-Jin theory of short-range wetting. In the presence of long-range interactions, the surface tension picks up an explicit dependence on the external field and recovers the wave vector dependent logarithmic contribution observed by Napiorkowski and Dietrich. Using an error function for the intrinsic density profile, we obtain closed expressions for the surface tension and the interface width. We show the external field contribution to the surface tension may be given in terms of the film's disjoining pressure. From literature values of the Hamaker constant, it is found that the fluid-substrate forces may be able to double the surface tension for films in the nanometer range. The film height dependence of the surface tension described here is in full agreement with results of the capillary wave spectrum obtained recently in computer simulations, and the predicted translation mode of surface fluctuations reproduces to linear order in field strength an exact solution of the density correlation function for the Landau-Ginzburg-Wilson Hamiltonian in an external field.

Investigation of Mechanisms Associated with Nucleate Boiling Under Microgravity Conditions

NASA Technical Reports Server (NTRS)

Dhir, Vijay K.

1996-01-01

The focus of the present work is to experimentally study and to analytically/numerically model the mechanisms of growth of bubbles attached to, and sliding along, a heated surface. To control the location of the active cavities, the number, the spacing, and the nucleation superheat, artificial cavities will be formed on silicon wafers. In order to study the effect of magnitude of components of gravitational acceleration acting parallel to, and normal to the surface, experiments will be conducted on surfaces inclined at different angles including a downward facing surface. Information on the temperature field around bubbles, bubble shape and size, and bubble induced liquid velocities will be obtained through the use of holography, video/high speed photography and hydrogen bubble techniques, respectively. Analytical/numerical models will be developed to describe the heat transfer including that through the micro-macro layer underneath and around a bubble. In the micro layer model capillary and disjoining pressures will be included. Evolution of the interface along with induced liquid motion will be modelled. Subsequent to the world at normal gravity, experiments will be conducted in the KC-135 or the Lear jet especially to learn about bubble growth/detachment under low gravity conditions. Finally, an experiment will be defined to be conducted under long duration of microgravity conditions in the space shuttle. The experiment in the space shuttle will provide microgravity data on bubble growth and detachment and will lead to a validation of the nucleate boiling heat transfer model developed from the preceding studies performed at normal and low gravity (KC-135 or Lear jet) conditions.

Cleaning of nanopillar templates for nanoparticle collection using PDMS

NASA Astrophysics Data System (ADS)

Merzsch, S.; Wasisto, H. S.; Waag, A.; Kirsch, I.; Uhde, E.; Salthammer, T.; Peiner, E.

2011-05-01

Nanoparticles are easily attracted by surfaces. This sticking behavior makes it difficult to clean contaminated samples. Some complex approaches have already shown efficiencies in the range of 90%. However, a simple and cost efficient method was still missing. A commonly used silicone for soft lithography, PDMS, is able to mold a given surface. This property was used to cover surface-bonded particles from all other sides. After hardening the PDMS, particles are still embedded. A separation of silicone and sample disjoins also the particles from the surface. After this procedure, samples are clean again. This method was first tested with carbon particles on Si surfaces and Si pillar samples with aspect ratios up to 10. Experiments were done using 2 inch wafers, which, however, is not a size limitation for this method.

Adhesion of bubbles and drops to solid surfaces, and anisotropic surface tensions studied by capillary meniscus dynamometry.

PubMed

Danov, Krassimir D; Stanimirova, Rumyana D; Kralchevsky, Peter A; Marinova, Krastanka G; Stoyanov, Simeon D; Blijdenstein, Theodorus B J; Cox, Andrew R; Pelan, Eddie G

2016-07-01

Here, we review the principle and applications of two recently developed methods: the capillary meniscus dynamometry (CMD) for measuring the surface tension of bubbles/drops, and the capillary bridge dynamometry (CBD) for quantifying the bubble/drop adhesion to solid surfaces. Both methods are based on a new data analysis protocol, which allows one to decouple the two components of non-isotropic surface tension. For an axisymmetric non-fluid interface (e.g. bubble or drop covered by a protein adsorption layer with shear elasticity), the CMD determines the two different components of the anisotropic surface tension, σs and σφ, which are acting along the "meridians" and "parallels", and vary throughout the interface. The method uses data for the instantaneous bubble (drop) profile and capillary pressure, but the procedure for data processing is essentially different from that of the conventional drop shape analysis (DSA) method. In the case of bubble or drop pressed against a substrate, which forms a capillary bridge, the CBD method allows one to determine also the capillary-bridge force for both isotropic (fluid) and anisotropic (solidified) adsorption layers. The experiments on bubble (drop) detachment from the substrate show the existence of a maximal pulling force, Fmax, that can be resisted by an adherent fluid particle. Fmax can be used to quantify the strength of adhesion of bubbles and drops to solid surfaces. Its value is determined by a competition of attractive transversal tension and repulsive disjoining pressure forces. The greatest Fmax values have been measured for bubbles adherent to glass substrates in pea-protein solutions. The bubble/wall adhesion is lower in solutions containing the protein HFBII hydrophobin, which could be explained with the effect of sandwiched protein aggregates. The applicability of the CBD method to emulsion systems is illustrated by experiments with soybean-oil drops adherent to hydrophilic and hydrophobic substrates in egg yolk solutions. The results reveal how the interfacial rigidity, as well as the bubble/wall and drop/wall adhesion forces, can be quantified and controlled in relation to optimizing the properties of foams and emulsions. Copyright © 2015 Elsevier B.V. All rights reserved.

Investigation of Nucleate Boiling Mechanisms Under Microgravity Conditions

NASA Technical Reports Server (NTRS)

Dhir, V. K.; Qiu, D. M.; Ramanujapu, N.; Hasan, M. M.

1999-01-01

The present work is aimed at the experimental studies and numerical modeling of the bubble growth mechanisms of a single bubble attached to a heating surface and of a bubble sliding along an inclined heated plate. Single artificial cavity of 10 microns in diameter was made on the polished Silicon wafer which was electrically heated at the back side in order to control the surface nucleation superheat. Experiments with a sliding bubble were conducted at different inclination angles of the downward facing heated surface for the purpose of studying the effect of magnitude of components of gravity acting parallel to and normal to the heat transfer surface. Information on the bubble shape and size, the bubble induced liquid velocities as well as the surface temperature were obtained using the high speed imaging and hydrogen bubble techniques. Analytical/numerical models were developed to describe the heat transfer through the micro-macro layer underneath and around a bubble formed at a nucleation site. In the micro layer model the capillary and disjoining pressures were included. Evolution of the bubble-liquid interface along with induced liquid motion was modeled. As a follow-up to the studies at normal gravity, experiments are being conducted in the KC-135 aircraft to understand the bubble growth/detachment under low gravity conditions. Experiments have been defined to be performed under long duration of microgravity conditions in the space shuttle. The experiment in the space shuttle will provide bubble growth and detachment data at microgravity and will lead to validation of the nucleate boiling heat transfer model developed from the preceding studies conducted at normal and low gravity (KC-135) conditions.

Dynamics of rigid microparticles at the interface of co-flowing immiscible liquids in a microchannel.

PubMed

Jayaprakash, K S; Banerjee, U; Sen, A K

2017-05-01

We report the dynamical migration behavior of rigid polystyrene microparticles at an interface of co-flowing streams of primary CP 1 (aqueous) and secondary CP 2 (oils) immiscible phases at low Reynolds numbers (Re) in a microchannel. The microparticles initially suspended in the CP 1 either continue to flow in the bulk CP 1 or migrate across the interface into CP 2 , when the stream width of the CP 1 approaches the diameter of the microparticles. Experiments were performed with different secondary phases and it is found that the migration criterion depends on the sign of the spreading parameter S and the presence of surfactant at the interface. To substantiate the migration criterion, experiments were also carried out by suspending the microparticles in CP 2 (oil phase). Our study reveals that in case of aqueous-silicone oil combination, the microparticles get attached to the interface since S<0 and the three phase contact angle, θ>90°. For complete detachment of microparticles from the interface into the secondary phase, additional energy ΔG is needed. We discuss the role of interfacial perturbation, which causes detachment of microparticles from the interface. In case of mineral and olive oils, the surfactants present at the interface prevents attachment of the microparticles to the interface due to the repulsive disjoining pressure. Finally, using a aqueous-silicone oil system, we demonstrate size based sorting of microparticles of size 25μm and 15μm respectively from that of 15μm and 10μm and study the variation of separation efficiency η with the ratio of the width of the aqueous stream to the diameter of the microparticles ρ. Copyright © 2017 Elsevier Inc. All rights reserved.

Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles

NASA Astrophysics Data System (ADS)

Shchekin, Alexander K.; Lebedeva, Tatiana S.

2017-03-01

A numerical study of size-dependent effects in the thermodynamics of a small droplet formed around a solid nanoparticle has been performed within the square-gradient density functional theory. The Lennard-Jones fluid with the Carnahan-Starling model for the hard-sphere contribution to intermolecular interaction in liquid and vapor phases and interfaces has been used for description of the condensate. The intermolecular forces between the solid core and condensate molecules have been taken into account with the help of the Lennard-Jones part of the total molecular potential of the core. The influence of the electric charge of the particle has been considered under assumption of the central Coulomb potential in the medium with dielectric permittivity depending on local condensate density. The condensate density profiles and equimolecular radii for equilibrium droplets at different values of the condensate chemical potential have been computed in the cases of an uncharged solid core with the molecular potential, a charged core without molecular potential, and a core with joint action of the Coulomb and molecular potentials. The appearance of stable equilibrium droplets even in the absence of the electric charge has been commented. As a next step, the capillary, disjoining pressure, and electrostatic contributions to the condensate chemical potential have been considered and compared with the predictions of classical thermodynamics in a wide range of values of the droplet and the particle equimolecular radii. With the help of the found dependence of the condensate chemical potential in droplet on the droplet size, the activation barrier for nucleation on uncharged and charged particles has been computed as a function of the vapor supersaturation. Finally, the work of droplet formation and the work of wetting the particle have been found as functions of the droplet size.

Equilibrium Droplets on Deformable Substrates: Equilibrium Conditions.

PubMed

Koursari, Nektaria; Ahmed, Gulraiz; Starov, Victor M

2018-05-15

Equilibrium conditions of droplets on deformable substrates are investigated, and it is proven using Jacobi's sufficient condition that the obtained solutions really provide equilibrium profiles of both the droplet and the deformed support. At the equilibrium, the excess free energy of the system should have a minimum value, which means that both necessary and sufficient conditions of the minimum should be fulfilled. Only in this case, the obtained profiles provide the minimum of the excess free energy. The necessary condition of the equilibrium means that the first variation of the excess free energy should vanish, and the second variation should be positive. Unfortunately, the mentioned two conditions are not the proof that the obtained profiles correspond to the minimum of the excess free energy and they could not be. It is necessary to check whether the sufficient condition of the equilibrium (Jacobi's condition) is satisfied. To the best of our knowledge Jacobi's condition has never been verified for any already published equilibrium profiles of both the droplet and the deformable substrate. A simple model of the equilibrium droplet on the deformable substrate is considered, and it is shown that the deduced profiles of the equilibrium droplet and deformable substrate satisfy the Jacobi's condition, that is, really provide the minimum to the excess free energy of the system. To simplify calculations, a simplified linear disjoining/conjoining pressure isotherm is adopted for the calculations. It is shown that both necessary and sufficient conditions for equilibrium are satisfied. For the first time, validity of the Jacobi's condition is verified. The latter proves that the developed model really provides (i) the minimum of the excess free energy of the system droplet/deformable substrate and (ii) equilibrium profiles of both the droplet and the deformable substrate.

Unbinding transition from fluid membranes with associated polymers.

PubMed

Benhamou, M; Kaidi, H

2013-10-01

We consider two neighboring fluid membranes that are associated with long flexible polymers (proteins or other macromolecules). We are interested in two physical systems consisting of i) two adjacent membranes with end-grafted (or adsorbed) polymers (system I), or ii) two membranes confining a polymer solution (system II). In addition to the pure interactions between membranes, the presence of polymers gives rise to new induced mediated interactions, which are repulsive, for system I, and attractive, for system II. In fact, repulsive induced interactions are caused by the excluded-volume forces between grafted polymers, while attractive ones, by entropy loss, due to free motion of polymers between membranes. The main goal is a quantitative study of the unbinding transition thermodynamics that is drastically affected by the associated polymers. For system I, the repulsive polymer-mediated force delays this transition that can happen at low temperature. To investigate the unbinding phenomenon, we first present an exact mathematical analysis of the total potential that is the sum of the primitive and induced potentials. This mathematical study enables us to classify the total interaction potentials, in terms of all parameters of the problem. Second, use is made of the standard variational method to calculate the first moments of the membrane separation. Special attention is paid to the determination of the unbinding temperature. In particular, we discuss its dependence on the extra parameters related to the associated polymers, which are the surface coverage and the polymer layer thickness on each membrane (for system I) or the polymer density and the gyration radius of coils (for system II). Third, we compute the disjoining pressure upon membrane separation. Finally, we emphasize that the presence of polymers may be a mechanism to delay or to accentuate the appearance of the unbinding transition between fluid membranes.

Liquid film drag out in the presence of molecular forces

NASA Astrophysics Data System (ADS)

Schmidhalter, I.; Cerro, R. L.; Giavedoni, M. D.; Saita, F. A.

2013-03-01

From a practical as well as a conceptual point of view, one of the most interesting problems of physicochemical hydrodynamics is the drag out of a liquid film by a moving solid out of a pool of liquid. The basic problem, sometimes denoted the Landau-Levich problem [L. Landau and B. Levich, "Dragging of a liquid by a moving plate," Acta Physicochim. USSR 17, 42-54 (1942)], involves an interesting blend of capillary and viscous forces plus a matching of the static solution for capillary rise with a numerical solution of the film evolution equation, neglecting gravity, on the downstream region of the flow field. The original solution describes experimental data for a wide range of Capillary numbers but fails to match results for large and very small Capillary numbers. Molecular level forces are introduced to create an augmented version of the film evolution equation to show the effect of van der Waals forces at the lower range of Capillary numbers. A closed form solution for static capillary rise, including molecular forces, was matched with a numerical solution of the augmented film evolution equation in the dynamic meniscus region. Molecular forces do not sensibly modify the static capillary rise region, since film thicknesses are larger than the range of influence of van der Waals forces, but are determinant in shaping the downstream dynamic meniscus of the very thin liquid films. As expected, a quantitatively different level of disjoining pressure for different values of molecular constants remains in the very thin liquid film far downstream. Computational results for a wide range of Capillary numbers and Hamaker constants show a clear transition towards a region where the film thickness becomes independent of the coating speed.

Hydrophobic forces in thin water films stabilized by dodecylammonium chloride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoon, R.H.; Aksoy, B.S.

1999-03-01

A thin film balance of Scheludko-Exerowa type was used to determine equilibrium film thicknesses of dodecylammonium chloride (RNH{sub 3}Cl) solutions. The data were analyzed in view of the extended DLVO theory, which considers electrostatic, van der Waals. and hydrophobic forces. The hydrophobic force was represented as a power law which is of the same form as for the van der Waals force, so that its constant K{sub 232} can be directly compared with the Hamaker constant, A{sub 232}. The results showed that at low surfactant concentrations, K{sub 232} is positive and decreases with increasing surfactant concentration, suggesting that hydrophobic forcemore » plays an important role in thin films. When the K{sub 232} versus concentration plot was extrapolated to very dilute solutions, K{sub 232} approaches 10{sup {minus}17} J, which is approximately 270 times larger than A{sub 232}. When the surfactant concentration was increased above 2 {times} 10{sup {minus}3} M, however, K{sub 232} becomes negative, indicating that hydration force appears at high surfactant concentrations. These results suggest that air bubbles are hydrophobic and the hydrophobicity decreases with increasing surfactant concentration. A TFB was used to obtain a disjoining pressure isotherm at 10{sup {minus}3} M RNH{sub 3}Cl in the presence of 10{sup {minus}4} M NaCl. The results can be fitted to the extended DLVO theory with K{sub 232} = 6 {times} 10{sup {minus}19} J. Consideration of hydrophobic force predicted a rupture thickness larger than predicted using the DLVO theory, but is substantially smaller than the experimental result. This discrepancy may be ascribed to the hydrodynamic force operating in the film thinning process.« less

Measuring water adsorption on mineral surfaces in air, CO2, and supercritical CO2 with a quartz-crystal microbalance

NASA Astrophysics Data System (ADS)

Bryan, C. R.; Wells, R. K.; Burton, P. D.; Heath, J. E.; Dewers, T. A.; Wang, Y.

2011-12-01

Carbon sequestration via underground storage in geologic formations is a proposed approach for reducing industrial CO2 emissions. However, current models for carbon injection and long-term storage of supercritical CO2 (scCO2) do not consider the development and stability of adsorbed water films at the scCO2-hydrophilic mineral interface. The thickness and properties of the water films control the surface tension and wettability of the mineral surface, and on the core scale, affect rock permeability, saturation, and capillary properties. The film thickness is strongly dependent upon the activity of water in the supercritical fluid, which will change as initially anhydrous scCO2 absorbs water from formation brine. As described in a companion paper by the coauthors, the thickness of the adsorbed water layer is controlled by the disjoining pressure; structural and van der Waals components dominate at low water activity, while electrostatic forces become more important with increasing film thickness (higher water activities). As scCO2 water activity and water layer thickness increase, concomitant changes in mineral surface properties and reservoir/caprock hydrologic properties will affect the mobility of the aqueous phase and of scCO2. Moreover, the development of a water layer may be critical to mineral dissolution reactions in scCO2. Here, we describe the use of a quartz-crystal microbalance (QCM) to monitor adsorption of water by mineral surfaces. QCMs utilize a piezoelectrically-stimulated quartz wafer to measure adsorbed or deposited mass via changes in vibrational frequency. When used to measure the mass of adsorbed liquid films, the frequency response of the crystal must be corrected for the viscoelastic, rather than elastic, response of the adsorbed layer. Results are presented for adsorption to silica in N2 and CO2 at one bar, and in scCO2. Additional data are presented for water uptake by clays deposited on a QCM wafer. In this case, water uptake occurs by the combined processes of interlayer cation hydration, surface adsorption, and capillary condensation. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This work is supported by the DOE Sandia LDRD Program.

A hybrid sales forecasting scheme by combining independent component analysis with K-means clustering and support vector regression.

PubMed

Lu, Chi-Jie; Chang, Chi-Chang

2014-01-01

Sales forecasting plays an important role in operating a business since it can be used to determine the required inventory level to meet consumer demand and avoid the problem of under/overstocking. Improving the accuracy of sales forecasting has become an important issue of operating a business. This study proposes a hybrid sales forecasting scheme by combining independent component analysis (ICA) with K-means clustering and support vector regression (SVR). The proposed scheme first uses the ICA to extract hidden information from the observed sales data. The extracted features are then applied to K-means algorithm for clustering the sales data into several disjoined clusters. Finally, the SVR forecasting models are applied to each group to generate final forecasting results. Experimental results from information technology (IT) product agent sales data reveal that the proposed sales forecasting scheme outperforms the three comparison models and hence provides an efficient alternative for sales forecasting.

A Hybrid Sales Forecasting Scheme by Combining Independent Component Analysis with K-Means Clustering and Support Vector Regression

PubMed Central

2014-01-01

Sales forecasting plays an important role in operating a business since it can be used to determine the required inventory level to meet consumer demand and avoid the problem of under/overstocking. Improving the accuracy of sales forecasting has become an important issue of operating a business. This study proposes a hybrid sales forecasting scheme by combining independent component analysis (ICA) with K-means clustering and support vector regression (SVR). The proposed scheme first uses the ICA to extract hidden information from the observed sales data. The extracted features are then applied to K-means algorithm for clustering the sales data into several disjoined clusters. Finally, the SVR forecasting models are applied to each group to generate final forecasting results. Experimental results from information technology (IT) product agent sales data reveal that the proposed sales forecasting scheme outperforms the three comparison models and hence provides an efficient alternative for sales forecasting. PMID:25045738

Evaporation-driven instability of the precorneal tear film.

PubMed

Peng, Cheng-Chun; Cerretani, Colin; Braun, Richard J; Radke, C J

2014-04-01

Tear-film instability is widely believed to be a signature of eye health. When an interblink is prolonged, randomly distributed ruptures occur in the tear film. "Black spots" and/or "black streaks" appear in 15 to 40 s for normal individuals. For people who suffer from dry eye, tear-film breakup time (BUT) is typically less than a few seconds. To date, however, there is no satisfactory quantitative explanation for the origin of tear rupture. Recently, it was proposed that tear-film breakup is related to locally high evaporative thinning. A spatial variation in the thickness of the tear-film lipid layer (TFLL) may lead to locally elevated evaporation and subsequent tear-film breakup. We examine the local-evaporation-driven tear-film-rupture hypothesis in a one-dimensional (1-D) model for the evolution of a thin aqueous tear film overriding the cornea subject to locally elevated evaporation at its anterior surface and osmotic water influx at its posterior surface. Evaporation rate depends on mass transfer both through the coating lipid layer and through ambient air. We establish that evaporation-driven tear-film breakup can occur under normal conditions but only for higher aqueous evaporation rates. Predicted roles of environmental conditions, such as wind speed and relative humidity, on tear-film stability agree with clinical observations. More importantly, locally elevated evaporation leads to hyperosmolar spots in the tear film and, hence, vulnerability to epithelial irritation. In addition to evaporation rate, tear-film instability depends on the strength of healing flow from the neighboring region outside the breakup region, which is determined by the surface tension at the tear-film surface and by the repulsive thin-film disjoining pressure. This study provides a physically consistent and quantitative explanation for the formation of black streaks and spots in the human tear film during an interblink. Copyright © 2013 Elsevier B.V. All rights reserved.

Zeta potential in oil-brine-sandstone system and its role in oil recovery during controlled salinity waterflooding

NASA Astrophysics Data System (ADS)

Li, S.; Jackson, M.

2017-12-01

Wettability alteration is widely recognised as a primary role in improved oil recovery (IOR) during controlled salinity waterflooding (CSW) by modifying brine composition. The change of wettability of core sample depends on adsorption of polar oil compounds into the mineral surface which influences its surface charge density and zeta potential. It has been proved that zeta potentials can be useful to quantify the wettability and incremental oil recovery in natural carbonates. However, the study of zeta potential in oil-brine-sandstone system has not investigated yet. In this experimental study, the zeta potential is used to examine the controlled salinity effects on IOR in nature sandstone (Doddington) aged with two types of crude oils (Oil T and Oil D) over 4 weeks at 80 °C. Results show that the zeta potential measured in the Oil T-brine-sandstone system following primary waterflooding decreases compared to that in fully water saturation, which is consistent with the negative oil found in carbonates study, and IOR response during secondary waterflooding using diluted seawater was observed. In the case of negative oil, the injected low salinity brine induces a more repulsive electrostatic force between the mineral-brine interface and oil-brine interface, which results in an increase disjoining pressure and alters the rock surface to be more water-wet. For Oil D with a positive oil-brine interface, the zeta potential becomes more positive compared to that under single phase condition. The conventional waterflooding fails to observe the IOR in Oil D-brine-sandstone system due to a less repulsive electrostatic force built up between the two interfaces. After switching the injection brine from low salinity brine to formation brine, the IOR was observed. Measured zeta potentials shed some light on the mechanism of wettability alteration in the oil-brine-sandstone system and oil recovery during CSW.

Long-wave dynamics of an elastic sheet lubricated by a thin liquid film on a wetting substrate

NASA Astrophysics Data System (ADS)

Young, Y.-N.; Stone, H. A.

2017-06-01

The dynamics of an elastic sheet lubricated by a thin liquid film on a wetting solid substrate is examined using both numerical simulations of a long-wave lubrication equation and a quasistatic model. Interactions between the liquid and the wetting substrate are modeled by a disjoining pressure that gives rise to an ultrathin (precursor) film. For a fluid interface without elastic bending stiffness, a flat precursor film may be linearly unstable and evolve towards an equilibrium of a single "drop" connected to a flat ultrathin film. Similar behavior is found when the thin film is covered by an elastic sheet: The sheet deforms, rearranging the thin liquid film, and contributes regulating surface forces such as a bending resistance and/or a tensile force, which may arise from interactions between the sheet and liquid or inextensibility of the sheet. Glasner's quasistatic model [Phys. Fluids 15, 1837 (2003), 10.1063/1.1578076], developed for a liquid film, is adopted to investigate the combined effects of elastic and tensile forces in the sheet on the thin film dynamics. The equilibrium height of the drop is found to vary inversely with the bending rigidity. When the elastic sheet is inextensible (such as a lipid bilayer membrane), a compressive tensile force may occur and the equilibrium film height is dependent less on the bending rigidity and more on the excess area of the membrane. Analyses of the lubrication equation also show that the precursor film transitions monotonically to the core film for tension-dominated dynamics. In contrast, for elasticity-dominated dynamics, a spatial oscillation of film height in the contact line region is found. In addition, elasticity in the sheet causes a sliding motion of the thin film: the contact angle is rendered zero by elasticity, and the contact line moves at a finite speed.

Thermal force induced by the presence of a particle near a solidifying interface.

PubMed

Hadji, L

2001-11-01

The presence of a foreign particle in the melt, ahead of a solid-liquid interface, leads to the onset of interfacial deformations if the thermal conductivity of the particle, k(p), differs from that of the melt, k(l). In this paper, the influence of the thermal conductivity contrast on the interaction between the solidifying interface and the particle is quantified. We show that the interface distortion gives rise to a thermal force whose expression is given by F(th)=2piLGa3(1-alpha)/(2+alpha)T(m), where L is the latent heat of fusion per unit volume, T(m) is the melting point, a is the particle's radius, G the thermal gradient in the liquid phase and alpha=k(p)/k(l). The derivation makes use of the following assumptions: (i) the particle is small compared to the horizontal extent of the interface, (ii) the particle is placed in the near proximity of the deformable solid-liquid interface, and (iii) the interface is practically immobile in the calculation of the thermal field, i.e., V

Energy of adhesion of human T cells to adsorption layers of monoclonal antibodies measured by a film trapping technique.

PubMed Central

Ivanov, I B; Hadjiiski, A; Denkov, N D; Gurkov, T D; Kralchevsky, P A; Koyasu, S

1998-01-01

A novel method for studying the interaction of biological cells with interfaces (e.g., adsorption monolayers of antibodies) is developed. The method is called the film trapping technique because the cell is trapped within an aqueous film of equilibrium thickness smaller than the cell diameter. A liquid film of uneven thickness is formed around the trapped cell. When observed in reflected monochromatic light, this film exhibits an interference pattern of concentric bright and dark fringes. From the radii of the fringes one can restore the shape of interfaces and the cell. Furthermore, one can calculate the adhesive energy between the cell membrane and the aqueous film surface (which is covered by a layer of adsorbed proteins and/or specific ligands), as well as the disjoining pressure, representing the force of interaction per unit area of the latter film. The method is applied to two human T cell lines: Jurkat and its T cell receptor negative (TCR-) derivative. The interaction of these cells with monolayers of three different monoclonal antibodies adsorbed at a water-air interface is studied. The results show that the adhesive energy is considerable (above 0.5 mJ/m2) when the adsorption monolayer contains antibodies acting as specific ligands for the receptors expressed on the cell surface. In contrast, the adhesive energy is close to zero in the absence of such a specific ligand-receptor interaction. In principle, the method can be applied to the study of the interaction of a variety of biological cells (B cells, natural killer cells, red blood cells, etc.) with adsorption monolayers of various biologically active molecules. In particular, film trapping provides a tool for the gentle micromanipulation of cells and for monitoring of processes (say the activation of a T lymphocyte) occurring at the single-cell level. PMID:9649417

Genetic and molecular dosimetry of HZE radiation (US-1 RADIAT)

NASA Technical Reports Server (NTRS)

Nelson, Gregory A.; Schubert, W. W.; Kazarians, G. A.; Richards, G. F.; Benton, E. V.; Benton, E. R.; Henke, R. P.

1995-01-01

In order to estimate radiation exposure in space, experiments were conducted during the 1st International Microgravity Laboratory (IML-1) mission in order to isolate genetic changes in animal cells caused by cosmic rays. The space measurements were evaluated against results from synthetic cosmic rays produced by particle accelerators on the ground. The biological material used was the tiny soil nematode, Caenorhabditis elegans. The measurements were made by thermoluminescent detectors and plastic nuclear track detectors. The development and the chromosome mechanics in microgravity were studied, and the mutagenesis induced by radiation exposure was analyzed. The results showed that there are no obvious differences in the development, behavior and chromosome mechanics, as a function of gravity unloading (reproduction, self-fertilization and mating of males with hermaphrodites, gross anatomy, symmetry and gametogenesis, pairing, disjoining and recombination of chromosomes). A variety of mutants were isolated, and it was noted that mutants isolated from regions of identified high particles were more severely affected than those isolated by random screening. Linear energy transfer particles seem to favor large scale genetic lesions.

Switchable Q-switched and modelocked operation in ytterbium doped fiber laser under all-normal-dispersion configuration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mukhopadhyay, Pranb K., E-mail: pkm@rrcat.gov.in; Gupta, Pradeep K.; Singh, Chandra Pal

2015-03-15

We have constructed an Yb-doped fiber laser in all-normal-dispersion configuration which can be independently operated in Q-switched or modelocked configuration with the help of a simple fiber optic ring resonator (FORR). In the presence of FORR, the laser operates in Q-switched mode producing stable pulses in the range of 1 μs-200 ns with repetition rate in the range of 45 kHz-82 kHz. On the other hand, the laser can be easily switched to mode-locked operation by disjoining the FORR loop producing train of ultrashort pulses of ∼5 ps duration (compressible to ∼150 fs) at ∼38 MHz repetition rate. The transmissionmore » characteristics of FORR in combination with the nonlinear polarization rotation for passive Q-switching operation is numerically investigated and experimentally verified. The laser can serve as a versatile seed source for power amplifier which can be easily configured for application in the fields that require different pulsed fiber lasers.« less

Lattice dynamics, elasticity and magnetic abnormality in ordered crystalline alloys Fe3Pt at high pressures

NASA Astrophysics Data System (ADS)

Cheng, Tai-min; Yu, Guo-Liang; Su, Yong; Ge, Chong-Yuan; Zhang, Xin-Xin; Zhu, Lin; Li, Lin

2018-05-01

The ordered crystalline Invar alloy Fe3Pt is in a special magnetic critical state, under which the lattice dynamic stability of the system is extremely sensitive to external pressures. We studied the pressure dependence of enthalpy and magnetism of Fe3Pt in different crystalline alloys by using the first-principles projector augmented-wave method based on the density functional theory. Results show that the P4/mbm structure is the ground state structure and is more stable relative to other structures at pressures below 18.54 GPa. The total magnetic moments of L12, I4/mmm and DO22 structures decrease rapidly with pressure and oscillate near the ferromagnetic collapse critical pressure. At the pressure of 43 GPa, the ferrimagnetic property in DO22 structure becomes apparently strengthened and its volume increases rapidly. The lattice dynamics calculation for L12 structures at high pressures shows that the spontaneous magnetization of the system in ferromagnetic states induces the softening of the transverse acoustic phonon TA1 (M), and there exists a strong spontaneous volume magnetostriction at pressures below 26.95 GPa. Especially, the lattice dynamics stability is sensitive to pressure, in the pressure range between the ferromagnetic collapse critical pressure (41.9 GPa) and the magnetism completely disappearing pressure (57.25 GPa), and near the pressure of phase transition from L12 to P4/mbm structure (27.27 GPa). Moreover, the instability of magnetic structure leads to a prominent elastic modulus oscillation, and the spin polarizability of electrons near the Fermi level is very sensitive to pressures in that the pressure range. The pressure induces the stability of the phonon spectra of the system at pressures above 57.25 GPa.

Structural and functional predictors of regional peak pressures under the foot during walking.

PubMed

Morag, E; Cavanagh, P R

1999-04-01

The objective of this study was to identify structural and functional factors which are predictors of peak pressure underneath the human foot during walking. Peak plantar pressure during walking and eight data sets of structural and functional measures were collected on 55 asymptomatic subjects between 20 and 70 yr. A best subset regression approach was used to establish models which predicted peak regional pressure under the foot. Potential predictor variables were chosen from physical characteristics, anthropometric data, passive range of motion (PROM), measurements from standardized weight bearing foot radiographs, mechanical properties of the plantar soft tissue, stride parameters, foot motion in 3D, and EMG during walking. Peak pressure values under the rearfoot, midfoot, MTH1, and hallux were measured. Heel pressure was a function of linear kinematics, longitudinal arch structure, thickness of plantar soft tissue, and age. Midfoot pressure prediction was dominated by arch structure, while MTH1 pressure was a function of radiographic measurements, talo-crural joint motion, and gastrocnemius activity. Hallux pressure was a function of structural measures and MTP1 joint motion. Foot structure and function predicted only approximately 50% of the variance in peak pressure, although the relative contributions in different anatomical regions varied dramatically. Structure was dominant in predicting peak pressure under the midfoot and MTH1, while both structure and function were important at the heel and hallux. The predictive models developed in this study give insight into potential etiological factors associated with elevated plantar pressure. They also provide direction for future studies designed to reduce elevated pressure in "at-risk" patients.

An Annular Mechanical Temperature Compensation Structure for Gas-Sealed Capacitive Pressure Sensor

PubMed Central

Hao, Xiuchun; Jiang, Yonggang; Takao, Hidekuni; Maenaka, Kazusuke; Higuchi, Kohei

2012-01-01

A novel gas-sealed capacitive pressure sensor with a temperature compensation structure is reported. The pressure sensor is sealed by Au-Au diffusion bonding under a nitrogen ambient with a pressure of 100 kPa and integrated with a platinum resistor-based temperature sensor for human activity monitoring applications. The capacitance-pressure and capacitance-temperature characteristics of the gas-sealed capacitive pressure sensor without temperature compensation structure are calculated. It is found by simulation that a ring-shaped structure on the diaphragm of the pressure sensor can mechanically suppress the thermal expansion effect of the sealed gas in the cavity. Pressure sensors without/with temperature compensation structures are fabricated and measured. Through measured results, it is verified that the calculation model is accurate. Using the compensation structures with a 900 μm inner radius, the measured temperature coefficient is much reduced as compared to that of the pressure sensor without compensation. The sensitivities of the pressure sensor before and after compensation are almost the same in the pressure range from 80 kPa to 100 kPa. PMID:22969385

High-pressure behavior of methylammonium lead iodide (MAPbI3) hybrid perovskite

NASA Astrophysics Data System (ADS)

Capitani, Francesco; Marini, Carlo; Caramazza, Simone; Postorino, Paolo; Garbarino, Gaston; Hanfland, Michael; Pisanu, Ambra; Quadrelli, Paolo; Malavasi, Lorenzo

2016-05-01

In this paper we provide an accurate high-pressure structural and optical study of the MAPbI3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

Airfoil-Shaped Fluid Flow Tool for Use in Making Differential Measurements

NASA Technical Reports Server (NTRS)

England, John Dwight (Inventor); Kelley, Anthony R. (Inventor); Cronise, Raymond J. (Inventor)

2014-01-01

A fluid flow tool includes an airfoil structure and a support arm. The airfoil structure's high-pressure side and low-pressure side are positioned in a conduit by the support arm coupled to the conduit. The high-pressure and low-pressure sides substantially face opposing walls of the conduit. At least one measurement port is formed in the airfoil structure at each of its high-pressure side and low-pressure side. A first manifold, formed in the airfoil structure and in fluid communication with each measurement port so-formed at the high-pressure side, extends through the airfoil structure and support arm to terminate and be accessible at the exterior wall of the conduit. A second manifold, formed in the airfoil structure and in fluid communication with each measurement port so-formed at the low-pressure side, extends through the airfoil structure and support arm to terminate and be accessible at the exterior wall of the conduit.

Conformable pressure vessel for high pressure gas storage

DOEpatents

Simmons, Kevin L.; Johnson, Kenneth I.; Lavender, Curt A.; Newhouse, Norman L.; Yeggy, Brian C.

2016-01-12

A non-cylindrical pressure vessel storage tank is disclosed. The storage tank includes an internal structure. The internal structure is coupled to at least one wall of the storage tank. The internal structure shapes and internally supports the storage tank. The pressure vessel storage tank has a conformability of about 0.8 to about 1.0. The internal structure can be, but is not limited to, a Schwarz-P structure, an egg-crate shaped structure, or carbon fiber ligament structure.

Protein conformation determines the sensibility to high pressure treatment of infectious scrapie prions.

PubMed

Heindl, Philipp; García, Avelina Fernández; Butz, Peter; Pfaff, Eberhard; Tauscher, Bernhard

2006-03-01

Application of high pressure can be used for gentle pasteurizing of food, minimizing undesirable alterations such as vitamin losses and changes in taste and color. In addition, pressure has become a useful tool for investigating structural changes in proteins. Treatments of proteins with high pressure can reveal conformations that are not obtainable by other physical variables like temperature, since pressure favors structural transitions accompanied with smaller volumes. Here, we discuss both the potential use of high pressure to inactivate infectious TSE material and the application of this thermodynamic parameter for the investigation of prion folding. This review summarizes our findings on the effects of pressure on the structure of native infectious scrapie prions in hamster brain homogenates and on the structure of infectious prion rods isolated from diseased hamsters brains. Native prions were found to be pressure sensitive, whereas isolated prions revealed an extreme pressure-resistant structure. The discussion will be focused on the different pressure behavior of these prion isoforms, which points out differences in the protein structure that have not been taken into consideration before.

High pressure transport and structural studies on Nb 3Ga superconductor

DOE PAGES

Mkrtcheyan, Vahe; Kumar, Ravhi; Baker, Jason; ...

2014-11-24

We investigated the crystal structure of A-15 superconductor Nb 3Ga with a critical temperature T c = 16.5 K by high pressure x-ray diffraction (HPXRD) using synchrotron x-rays and a diamond anvil cell under Ne pressure medium. Furthermore, the high pressure structural results indicate that Nb 3Ga is stable up to 41 GPa. The P-V plot shows an anomaly around 15 GPa even though there are no pressure induced structural transitions are observed. High pressure resistance measurements were performed up to 0.5 GPa to understand the variation of T c under pressure. Finally, our results show a positive pressure effectmore » on T c.« less

Static high pressure studies on Nd and Sc

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akella, J.; Xu, J.; Smith, G.S.

1985-06-24

We have investigated the crystal structural transformations in neodymium and scandium up to 4.0 GPa pressure and at room temperature, in a diamond-anvil high pressure apparatus. Nd has a double hexagonal-close packed (dhcp) structure at ambient pressure and temperature. Then it transforms to a face-centered cubic (fcc) structure at 3.8 GPa, which further transforms to a triple hexagonal-close packed structure (thcp) at about 18.0 GPa. In scandium we observed only one transformation from the hexagonal-close packed (hcp) structure at room temperature to a tetragonal structure. This transformation occurs between 19.0 and 23.2 GPa pressure.

High pressure and temperature induced structural and elastic properties of lutetium chalcogenides

NASA Astrophysics Data System (ADS)

Shriya, S.; Kinge, R.; Khenata, R.; Varshney, Dinesh

2018-04-01

The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rock salt to CsCl structures in semiconducting LuX (X = S, Se, and Te) chalcogenides compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), and young modulus (E) the LuX lattice infers mechanical stiffening, and thermal softening.

Localized Scale Coupling and New Educational Paradigms in Multiscale Mathematics and Science

DOE Office of Scientific and Technical Information (OSTI.GOV)

LEAL, L. GARY

2013-06-30

One of the most challenging multi-scale simulation problems in the area of multi-phase materials is to develop effective computational techniques for the prediction of coalescence and related phenomena involving rupture of a thin liquid film due to the onset of instability driven by van der Waals or other micro-scale attractive forces. Accurate modeling of this process is critical to prediction of the outcome of milling processes for immiscible polymer blends, one of the most important routes to new advanced polymeric materials. In typical situations, the blend evolves into an ?emulsion? of dispersed phase drops in a continuous matrix fluid. Coalescencemore » is then a critical factor in determining the size distribution of the dispersed phase, but is extremely difficult to predict from first principles. The thin film separating two drops may only achieve rupture at dimensions of approximately 10 nm while the drop sizes are 0(10 ?m). It is essential to achieve very accurate solutions for the flow and for the interface shape at both the macroscale of the full drops, and within the thin film (where the destabilizing disjoining pressure due to van der Waals forces is proportional approximately to the inverse third power of the local film thickness, h-3). Furthermore, the fluids of interest are polymeric (through Newtonian) and the classical continuum description begins to fail as the film thins ? requiring incorporation of molecular effects, such as a hybrid code that incorporates a version of coarse grain molecular dynamics within the thin film coupled with a classical continuum description elsewhere in the flow domain. Finally, the presence of surface active additions, either surfactants (in the form of di-block copolymers) or surface-functionalized micro- or nano-scale particles, adds an additional level of complexity, requiring development of a distinct numerical method to predict the nonuniform concentration gradients of these additives that are responsible for Marangoni stresses at the interface. Again, the physical dimensions of these additives may become comparable to the thin film dimensions, requiring an additional layer of multi-scale modeling.« less

Interaction Mechanisms between Air Bubble and Molybdenite Surface: Impact of Solution Salinity and Polymer Adsorption.

PubMed

Xie, Lei; Wang, Jingyi; Yuan, Duowei; Shi, Chen; Cui, Xin; Zhang, Hao; Liu, Qi; Liu, Qingxia; Zeng, Hongbo

2017-03-07

The surface characteristics of molybdenite (MoS 2 ) such as wettability and surface interactions have attracted much research interest in a wide range of engineering applications, such as froth flotation. In this work, a bubble probe atomic force microscope (AFM) technique was employed to directly measure the interaction forces between an air bubble and molybdenite mineral surface before/after polymer (i.e., guar gum) adsorption treatment. The AFM imaging showed that the polymer coverage on the surface of molybdenite could achieve ∼5.6, ∼44.5, and ∼100% after conditioning in 1, 5, and 10 ppm polymer solution, respectively, which coincided with the polymer coverage results based on contact angle measurements. The electrolyte concentration and surface treatment by polymer adsorption were found to significantly affect bubble-mineral interaction and attachment. The experimental force results on bubble-molybdenite (without polymer treatment) agreed well with the calculations using a theoretical model based on the Reynolds lubrication theory and augmented Young-Laplace equation including the effect of disjoining pressure. The overall surface repulsion was enhanced when the NaCl concentration decreased from 100 to 1 mM, which inhibited the bubble-molybdenite attachment. After conditioning the molybdenite surface in 1 ppm polymer solution, it was more difficult for air bubbles to attach to the molybdenite surface due to the weakened hydrophobic interaction with a shorter decay length. Increasing the polymer concentration to 5 ppm effectively inhibited bubble attachment on mineral surface, which was mainly due to the much reduced hydrophobic interaction as well as the additional steric repulsion between the extended polymer chains and bubble surface. The results provide quantitative information on the interaction mechanism between air bubbles and molybdenite mineral surfaces on the nanoscale, with useful implications for the development of effective polymer depressants and fundamental understanding of bubble-solid interactions in mineral flotation. The methodologies used in this work can be readily extended to studying similar interfacial interactions in many other engineering applications such as froth flotation deinking and bitumen extraction in oil sands industry.

Pressure-Induced Structural Transition and Enhancement of Energy Gap of CuAlO2

NASA Astrophysics Data System (ADS)

Nakanishi, Akitaka

2011-02-01

By using first-principles calculations, we studied the stable crystal structures and energy gaps of CuAlO2 under high pressure. Our simulation shows that CuAlO2 transforms from a delafossite structure to a leaning delafossite structure. The critical pressure of the transition was determined to be 60 GPa. The energy gap of CuAlO2 increases through the structural transition due to the enhanced covalency of Cu 3d and O 2p states. We found that a chalcopyrite structure does not appear as a stable structure under high pressure.

Electronic and structural properties of Lu under pressure: Relation to structural phases of the rare-earth metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Min, B.I.; Oguchi, T.; Jansen, H.J.F.

1986-07-15

Ground-state electronic and structural properties of Lu under pressure are investigated with use of the self-consistent all-electron total-energy linear muffin-tin orbital band-structure method within a local-density-functional approximation. Pressure-induced structural transitions are found to occur in the following sequence: hcp--(Sm-type)--dhcp--fcc, which is the same as that observed in the crystal structures of the trivalent rare-earth metals with decreasing atomic number. This structural transition is correlated with the increase in the number of d-italic electrons under pressure.

Pressure induced structural phase transition in metal nitrides: An effective interionic potential calculations

NASA Astrophysics Data System (ADS)

Soni, Shubhangi; Choudhary, K. K.; Kaurav, Netram

2018-05-01

Structural and elastic properties of transition metal nitrides, XN (X = Co, Fe and Cu), are investigated through an effective inter-ionic potential method. The B3(ZnS) type ambient crystal structure of these compounds undergoes to B1(NaCl) type structure with pressure. Structural phase transition pressure in CoN, FeN and CuN was 35, 55 and 35 GPa, respectively, predicated by computing Gibbs' free energy (G) as a function of pressure and has good agreement with available theoretical results. The elastic properties were also estimated as a function of pressure. It is found that the elastic constants increased linearly with increasing pressure due to stronger hybridization, bonding and covalent properties of constituent elements of a compound.

Volume and structural relaxation in compressed sodium borate glass.

PubMed

Svenson, Mouritz N; Youngman, Randall E; Yue, Yuanzheng; Rzoska, Sylwester J; Bockowski, Michal; Jensen, Lars R; Smedskjaer, Morten M

2016-11-21

The structure and properties of glass can be modified through compression near the glass transition temperature (T g ), and such modified structure and properties can be maintained at ambient temperature and pressure. However, once the compressed glass undergoes annealing near T g at ambient pressure, the modified structure and properties will relax. The challenging question is how the property relaxation is correlated with both the local and the medium-range structural relaxation. In this paper, we answer this question by studying the volume (density) and structural relaxation of a sodium borate glass that has first been pressure-quenched from its T g at 1 GPa, and then annealed at ambient pressure under different temperature-time conditions. Using 11 B MAS NMR and Raman spectroscopy, we find that the pressure-induced densification of the glass is accompanied by a conversion of six-membered rings into non-ring trigonal boron (B III ) units, i.e. a structural change in medium-range order, and an increase in the fraction of tetrahedral boron (B IV ), i.e. a structural change in short-range order. These pressure-induced structural conversions are reversible during ambient pressure annealing near T g , but exhibit a dependence on the annealing temperature, e.g. the ring/non-ring B III ratio stabilizes at different values depending on the applied annealing temperature. We find that conversions between structural units cannot account for the pressure-induced densification, and instead we suggest the packing of structural units as the main densification mechanism.

Effects of a high-pressure treatment on the wheat alpha-amylase inhibitor and its relationship to elimination of allergenicity

NASA Astrophysics Data System (ADS)

Yamamoto, S.; Takanohashi, K.; Hara, T.; Odani, S.; Suzuki, A.; Nishiumi, T.

2010-03-01

In this study, the effects of high-pressure treatment on structure and allergeincity of alpha amylase inhibitor (a-AI) were investigated. The pressure-induced structural changes of α-AI were estimated by fluorescence spectra and by fourth derivative UV-spectroscopy for probed tyrosine residues and by circular dichroism (CD) spectroscopy. The changes in the tertiary structure detected by fluorescence spectra and by fourth derivative UV-spectroscopy under high pressure were indicated at over 300 MPa. Measurements of CD spectroscopy suggested that the effects of a high-pressure treatment on changes in the secondary structure of α-AI were little. From our results, pressure-induced changes of the α-AI structure were not apparent. On the other hands, the IgE-specific binding activities of pressurized α-AI to sera from allergic patients against wheat, which is estimated by observations of dot-blotting, were decreased by high-pressure treatment. It is known that the pressure-induced elimination of allergenicity is related to the tertiary structural changes of allergen molecules. This study are suspected that the epitopes of α-AI do not contain tyrosine residues, and thus the decrease of IgE-specific binding activities is probably caused by the tertiary structural changes of these parts of α-AI.

Pressure-induced structural change in MgSiO3 glass at pressures near the Earth's core–mantle boundary

NASA Astrophysics Data System (ADS)

Kono, Yoshio; Shibazaki, Yuki; Kenney-Benson, Curtis; Wang, Yanbin; Shen, Guoyin

2018-02-01

Knowledge of the structure and properties of silicate magma under extreme pressure plays an important role in understanding the nature and evolution of Earth’s deep interior. Here we report the structure of MgSiO3 glass, considered an analog of silicate melts, up to 111 GPa. The first (r1) and second (r2) neighbor distances in the pair distribution function change rapidly, with r1 increasing and r2 decreasing with pressure. At 53–62 GPa, the observed r1 and r2 distances are similar to the Si-O and Si-Si distances, respectively, of crystalline MgSiO3 akimotoite with edge-sharing SiO6 structural motifs. Above 62 GPa, r1 decreases, and r2 remains constant, with increasing pressure until 88 GPa. Above this pressure, r1 remains more or less constant, and r2 begins decreasing again. These observations suggest an ultrahigh-pressure structural change around 88 GPa. The structure above 88 GPa is interpreted as having the closest edge-shared SiO6 structural motifs similar to those of the crystalline postperovskite, with densely packed oxygen atoms. The pressure of the structural change is broadly consistent with or slightly lower than that of the bridgmanite-to-postperovskite transition in crystalline MgSiO3. These results suggest that a structural change may occur in MgSiO3 melt under pressure conditions corresponding to the deep lower mantle.

Effect of Hydrostatic Pressure on the Structural, Electronic and Optical Properties of SnS2 with a Cubic Structure: The DFT Approach

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Taghavi Mendi, R.; Majidiyan Sarmazdeh, M.

2018-02-01

Recently, a cubic structure of polymorphic SnS2 has been synthesized experimentally, which is stable at room temperature. In this paper, we calculated some structural, electronic and optical properties of the cubic SnS2 structure based on the full potential-linearized augmented plane waves method. We also studied the effect of hydrostatic pressure on the physical properties of the cubic SnS2 structure. Structural results show that the compressibility of the cubic SnS2 phase is greater than its trigonal phase and the compressibility decreases with increasing pressure. Investigations of the electronic properties indicate that pressure changes the density of states and the energy band gap increases with increasing pressure. The variation of energy band gap versus pressure is almost linear. We concluded that cubic SnS2 is a semiconductor with an indirect energy band gap, like its trigonal phase. The optical calculations revealed that the dielectric constant decreases with increasing pressure, and the width of the forbidden energy interval increases for electromagnetic wave propagation. Moreover, plasmonic energy and refractive index are changed with increasing pressure.

High pressure phase transitions in tetrahedrally coordinated semiconducting compounds

NASA Technical Reports Server (NTRS)

Yu, S. C.; Spain, I. L.; Skelton, E. F.

1978-01-01

New experimental results are reported for structural transitions at high pressure in several III-V compounds and two II-VI compounds. These data, together with earlier results, are then compared with the predictions of model calculations of Van Vechten. Experimental transition pressures are often at variance with calculated values. However, his calculation assumes that the high pressure phase is metallic, with the beta-Sn structure. The present results show that several compounds assume an ionic NaCl structure at high pressure, while others have neither the beta-Sn nor NaCl structure.

Direct Numerical Simulation of Wetting and Spreading Behavior on Heterogeneous and Roughened Substrates

NASA Technical Reports Server (NTRS)

Schwartz, Leonard W.

1999-01-01

A method of calculation is presented that allows the simulation of the time-dependent three-dimensional motion of thin liquid layers on solid substrates for systems with finite equilibrium contact angles. The contact angle is a prescribed function of position on the substrate. Similar mathematical models are constructed for substrates with a pattern of roughness. Evolution equations are given, using the lubrication approximation, that include viscous, capillary and disjoining forces. Motion to and from dry substrate regions is made possible by use of a thin energetically-stable wetting layer. We simulate motion on heterogeneous substrates with periodic arrays of high contact-angle patches. Two different problems are treated for heterogenous substrates. The first is spontaneous motion driven only by wetting forces. If the contact-angle difference is sufficiently high, the droplet can find several different stable positions, depending on the previous history of the motion. A second simulation treats a forced cyclical motion. Energy dissipation per cycle for a heterogeneous substrate is found to be larger than for a uniform substrate with the same total energy. The Landau-Levich solution for plate removal from a liquid bath is extended to account for a pattern of roughness on the plate.

Fast neutron detection at near-core location of a research reactor with a SiC detector

NASA Astrophysics Data System (ADS)

Wang, Lei; Jarrell, Josh; Xue, Sha; Tan, Chuting; Blue, Thomas; Cao, Lei R.

2018-04-01

The measurable charged-particle produced from the fast neutron interactions with the Si and C nucleuses can make a wide bandgap silicon carbide (SiC) sensor intrinsically sensitive to neutrons. The 4H-SiC Schottky detectors have been fabricated and tested at up to 500 °C, presenting only a slightly degraded energy resolution. The response spectrum of the SiC detectors were also obtained by exposing the detectors to external neutron beam irradiation and at a near-core location where gamma-ray field is intense. The fast neutron flux of these two locations are ∼ 4 . 8 × 104cm-2 ṡs-1 and ∼ 2 . 2 × 107cm-2 ṡs-1, respectively. At the external beam location, a Si detector was irradiated side-by-side with SiC detector to disjoin the neutron response from Si atoms. The contribution of gamma ray, neutron scattering, and charged-particles producing reactions in the SiC was discussed. The fast neutron detection efficiencies were determined to be 6 . 43 × 10-4 for the external fast neutron beam irradiation and 6 . 13 × 10-6 for the near-core fast neutron irradiation.

Pressure induced structural transitions in CuSbS 2 and CuSbSe 2 thermoelectric compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baker, Jason; Kumar, Ravhi S.; Sneed, Daniel

Here, we investigate the structural behavior of CuSbS 2 and CuSbSe 2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive X-ray diffraction in a diamond anvil cell (DAC). We also perform high pressure Raman spectroscopy measurements up to 16 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS 2 and CuSbSe 2, respectively. High pressure Raman experiments complement the transitions observed bymore » high pressure X-ray diffraction (HPXRD). Finally, the transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.« less

Pressure induced structural transitions in CuSbS 2 and CuSbSe 2 thermoelectric compounds

DOE PAGES

Baker, Jason; Kumar, Ravhi S.; Sneed, Daniel; ...

2015-04-27

Here, we investigate the structural behavior of CuSbS 2 and CuSbSe 2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive X-ray diffraction in a diamond anvil cell (DAC). We also perform high pressure Raman spectroscopy measurements up to 16 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS 2 and CuSbSe 2, respectively. High pressure Raman experiments complement the transitions observed bymore » high pressure X-ray diffraction (HPXRD). Finally, the transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.« less

Analysis of an Aircraft Honeycomb Sandwich Panel with Circular Face Sheet/Core Disbond Subjected to Ground-Air Pressurization

NASA Technical Reports Server (NTRS)

Rinker, Martin; Krueger, Ronald; Ratcliffe, James

2013-01-01

The ground-air pressurization of lightweight honeycomb sandwich structures caused by alternating pressure differences between the enclosed air within the honeycomb core and the ambient environment is a well-known and controllable loading condition of aerospace structures. However, initial face sheet/core disbonds intensify the face sheet peeling effect of the internal pressure load significantly and can decrease the reliability of the sandwich structure drastically. Within this paper, a numerical parameter study was carried out to investigate the criticality of initial disbonds in honeycomb sandwich structures under ground-air pressurization. A fracture mechanics approach was used to evaluate the loading at the disbond front. In this case, the strain energy release rate was computed via the Virtual Crack Closure Technique. Special attention was paid to the pressure-deformation coupling which can decrease the pressure load within the disbonded sandwich section significantly when the structure is highly deformed.

Anticorrelation between polar lattice instability and superconductivity in the Weyl semimetal candidate MoTe2

NASA Astrophysics Data System (ADS)

Takahashi, H.; Akiba, T.; Imura, K.; Shiino, T.; Deguchi, K.; Sato, N. K.; Sakai, H.; Bahramy, M. S.; Ishiwata, S.

2017-03-01

The relation between the polar structural instability and superconductivity in a Weyl semimetal candidate MoTe2 has been clarified by finely controlled physical and chemical pressure. The physical pressure as well as the chemical pressure, i.e., the Se substitution for Te, enhances the superconducting transition temperature Tc at around the critical pressure where the polar structure transition disappears. From the heat capacity and thermopower measurements, we ascribe the significant enhancement of Tc at the critical pressure to a subtle modification of the phonon dispersion or the semimetallic band structure upon the polar-to-nonpolar transition. On the other hand, the physical pressure, which strongly reduces the interlayer distance, is more effective on the suppression of the polar structural transition and the enhancement of Tc as compared with the chemical pressure, which emphasizes the importance of the interlayer coupling on the structural and superconducting instability in MoTe2.

Nanoscale Origin of the Dichotimous Viscosity-Pressure Behavior in Silicate Melts

NASA Astrophysics Data System (ADS)

Wang, Y.; Sakamaki, T.; Skiner, L.; Jing, Z.; Yu, T.; Kono, Y.; Park, C.; Shen, G.; Rivers, M. L.; Sutton, S. R.

2013-12-01

A defining characteristic of silicate melts is the degree of polymerization (tetrahedral connectivity), which dictates physical properties such as viscosity and density. While viscosity of depolymerized silicate melts increases with pressure consistent with free volume theory, isothermal viscosity of polymerized melts decreases with pressure up to ~3 - 5 GPa, above which it turns over to normal (positive) pressure dependence. We conducted high-pressure melt structure studies along the jadeite (Jd) - diopside (Di) join, using a Paris-Edinburgh Press at the HPCAT beamline 16-BM-B and measured Jd melt density using a DIA type apparatus based on x-ray absorption at GSECARS beamline 13-BM-D. Structures of polymerized (Jd and Jd50Di50) and depolymerized (Di) melts show distinct responses to pressure. For Jd melt, T-O, T-T bond lengths (where T denotes tetrahedrally coordinated Al and Si) and T-O-T angle all exhibit rapid, sometimes non-linear decrease with increasing pressure to ~3 GPa. For Di melt, these parameters vary linearly with pressure and change very little. Molecular dynamics calculations, constrained by the x-ray structural data, were employed to examine details of structural evolution in polymerized and depolymerized liquids. A structural model is developed to link structural evolution to changes in melt properties, such as density and viscosity, with pressure. We show that the pressure of the viscosity turnover corresponds to the tetrahedral packing limit, below which the structure is compressed through tightening of the inter-tetrahedral bond angle, resulting in continual breakup of tetrahedral connectivity and viscosity decrease. Above the turnover pressure, Si and Al coordination increases to allow further packing, with increasing viscosity. This structural response prescribes the distribution of melt viscosity and density with depth, and may be the main controlling factor for magma transport rates in terrestrial planetary interiors.

High pressure structural behavior of YGa2: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Sekar, M.; Shekar, N. V. Chandra; Babu, R.; Sahu, P. Ch.; Sinha, A. K.; Upadhyay, Anuj; Singh, M. N.; Babu, K. Ramesh; Appalakondaiah, S.; Vaitheeswaran, G.; Kanchana, V.

2015-03-01

High pressure structural stability studies were carried out on YGa2 (AlB2 type structure at NTP, space group P6/mmm) up to a pressure of 35 GPa using both laboratory based rotating anode and synchrotron X-ray sources. An isostructural transition with reduced c/a ratio, was observed at 6 GPa and above 17.5 GPa, the compound transformed to orthorhombic structure. Bulk modulus B0 for the parent and high pressure phases were estimated using Birch-Murnaghan and modified Birch-Murnaghan equation of state. Electronic structure calculations based on projector augmented wave method confirms the experimentally observed two high pressure structural transitions. The calculations also reveal that the 'Ga' networks remains as two dimensional in the high pressure isostructural phase, whereas the orthorhombic phase involves three dimensional networks of 'Ga' atoms interconnected by strong covalent bonds.

Theoretical analysis of the structural phase transformation in the ZnO under high pressure

NASA Astrophysics Data System (ADS)

Verma, Saligram; Jain, Arvind; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of ZnO compound. Gibb's free energy is obtained as a function of pressure by applying an effective inter ionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from ZnS structure (B3) to NaCl structure (B1) at 8.5 GPa. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manikandan, M.; Santhosh, M.; Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of actinide carbides AnC (An=U, Np) for three different crystal structures, namely NaCl, CsCl and ZnS. Among the considered structures, NaCl structure is found to be the most stable structure for these carbides at normal pressure. A pressure induced structural phase transition from NaCl to ZnS is observed. The electronic structure reveals that these carbides are metals. The calculated elastic constants indicate that these carbides are mechanically stable at normal pressure.

Conductance valve and pressure-to-conductance transducer method and apparatus

DOEpatents

Schoeniger, Joseph S.; Cummings, Eric B.; Brennan, James S.

2005-01-18

A device for interrupting or throttling undesired ionic transport through a fluid network is disclosed. The device acts as a fluid valve by reversibly generating a fixed "bubble" in the conducting solvent solution carried by the network. The device comprises a porous hydrophobic structure filling a portion of a connecting channel within the network and optionally incorporates flow restrictor elements at either end of the porous structure that function as pressure isolation barriers, and a fluid reservoir connected to the region of the channel containing the porous structure. Also included is a pressure pump connected to the fluid reservoir. The device operates by causing the pump to vary the hydraulic pressure to a quantity of solvent solution held within the reservoir and porous structure. At high pressures, most or all of the pores of the structure are filled with conducting liquid so the ionic conductance is high. At lower pressures, only a fraction of the pores are filled with liquid, so ionic conductivity is lower. Below a threshold pressure, the porous structure contains only vapor, so there is no liquid conduction path. The device therefore effectively throttles ionic transport through the porous structure and acts as a "conductance valve" or "pressure-to-conductance" transducer within the network.

Low pressure-induced secondary structure transitions of regenerated silk fibroin in its wet film studied by time-resolved infrared spectroscopy.

PubMed

He, Zhipeng; Liu, Zhao; Zhou, Xiaofeng; Huang, He

2018-06-01

The secondary structure transitions of regenerated silk fibroin (RSF) under different external perturbations have been studied extensively, except for pressure. In this work, time-resolved infrared spectroscopy with the attenuated total reflectance (ATR) accessory was employed to follow the secondary structure transitions of RSF in its wet film under low pressure. It has been found that pressure alone is favorable only to the formation of β-sheet structure. Under constant pressure there is an optimum amount of D 2 O in the wet film (D 2 O : film = 2:1) so as to provide the optimal condition for the reorganization of the secondary structure and to have the largest formation of β-sheet structure. Under constant amount of D 2 O and constant pressure, the secondary structure transitions of RSF in its wet film can be divided into three stages along with time. In the first stage, random coil, α-helix, and β-turn were quickly transformed into β-sheet. In the second stage, random coil and β-turn were relatively slowly transformed into β-sheet and α-helix, and the content of α-helix was recovered to the value prior to the application of pressure. In the third and final stage, no measurable changes can be found for each secondary structure. This study may be helpful to understand the secondary structure changes of silk fibroin in silkworm's glands under hydrostatic pressure. © 2018 Wiley Periodicals, Inc.

Equation of state of U2Mo up-to Mbar pressure range: Ab-initio study

NASA Astrophysics Data System (ADS)

Mukherjee, D.; Sahoo, B. D.; Joshi, K. D.; Kaushik, T. C.

2018-04-01

Experimentally, U2Mo is known to exist in tetragonal structure at ambient conditions. In contrast to experimental reports, the past theoretical studies carried out in this material do not find this phase to be stable structure at zero pressure. In order to examine this discrepancy between experiment and theory, we have performed ab-initio electronic band structure calculations on this material. In our theoretical study, we have attempted to search for lowest enthalpy structure at ambient as well at high pressure up to 200 GPa, employing evolutionary structure search algorithm in conjunction with ab-inito method. Our investigations suggest that a hexagonal structure with space group symmetry P6/mmm is the lowest enthalpy structure not only at ambient pressure but also up to pressure range of ˜200 GPa. To further, substantiate the results of these static lattice calculations the elastic and lattice dynamical stability has also been analysed. The theoretical isotherm derived from these calculations has been utilized to determine the Hugoniot of this material. Various physical properties such as zero pressure equilibrium volume, bulk modulus and its pressure derivative has also been derived from theoretical isotherm.

Design optimization and fabrication of a novel structural piezoresistive pressure sensor for micro-pressure measurement

NASA Astrophysics Data System (ADS)

Li, Chuang; Cordovilla, Francisco; Ocaña, José L.

2018-01-01

This paper presents a novel structural piezoresistive pressure sensor with a four-beams-bossed-membrane (FBBM) structure that consisted of four short beams and a central mass to measure micro-pressure. The proposed structure can alleviate the contradiction between sensitivity and linearity to realize the micro measurement with high accuracy. In this study, the design, fabrication and test of the sensor are involved. By utilizing the finite element analysis (FEA) to analyze the stress distribution of sensitive elements and subsequently deducing the relationships between structural dimensions and mechanical performance, the optimization process makes the sensor achieve a higher sensitivity and a lower pressure nonlinearity. Based on the deduced equations, a series of optimized FBBM structure dimensions are ultimately determined. The designed sensor is fabricated on a silicon wafer by using traditional MEMS bulk-micromachining and anodic bonding technology. Experimental results show that the sensor achieves the sensitivity of 4.65 mV/V/kPa and pressure nonlinearity of 0.25% FSS in the operating range of 0-5 kPa at room temperature, indicating that this novel structure sensor can be applied in measuring the absolute micro pressure lower than 5 kPa.

Self-organized pattern on the surface of a metal anode in low-pressure DC discharge

NASA Astrophysics Data System (ADS)

Yaqi, YANG; Weiguo, LI

2018-03-01

Self-organization phenomena on the surface of a metal electrode in low-pressure DC discharge is studied. In this paper, we carry out laboratory investigations of self-organization in a low-pressure test platform for 100-200 mm rod-plane gaps with a needle tip, conical tip and hemispherical tip within 1-10 kPa. The factors influencing the pattern profile are the pressure value, gap length and shape of the electrode, and a variety of pattern structures are observed by changing these factors. With increasing pressure, first the pattern diameter increases and then decreases. With the needle tip, layer structure, single-ring structure and double-ring structure are displayed successively with increasing pressure. With the conical tip, the ring-like structure gradually forms separate spots with increasing pressure. With the hemispherical tip, there are anode spots inside the ring structure. With the increase of gap length, the diameter of the self-organized pattern increases and the profile of the pattern changes. The development process of the pattern contains three key stages: pattern enlargement, pattern stabilization and pattern shrink.

First determination of volume changes and enthalpies of the high-pressure decomposition reaction of the structure H methane hydrate to the cubic structure I methane hydrate and fluid methane.

PubMed

Ogienko, Andrey G; Tkacz, Marek; Manakov, Andrey Yu; Lipkowski, Janusz

2007-11-08

Pressure-temperature (P-T) conditions of the decomposition reaction of the structure H high-pressure methane hydrate to the cubic structure I methane hydrate and fluid methane were studied with a piston-cylinder apparatus at room temperature. For the first time, volume changes accompanying this reaction were determined. With the use of the Clausius-Clapeyron equation the enthalpies of the decomposition reaction of the structure H high-pressure methane hydrate to the cubic structure I methane hydrate and fluid methane have been calculated.

Pressure-induced structural modifications of rare-earth hafnate pyrochlore

NASA Astrophysics Data System (ADS)

Turner, Katlyn M.; Rittman, Dylan R.; Heymach, Rachel A.; Tracy, Cameron L.; Turner, Madison L.; Fuentes, Antonio F.; Mao, Wendy L.; Ewing, Rodney C.

2017-06-01

Complex oxides with the pyrochlore (A2B2O7) and defect-fluorite ((A,B)4O7) structure-types undergo structural transformations under high-pressure. Rare-earth hafnates (A2Hf2O7) form the pyrochlore structure for A  =  La-Tb and the defect-fluorite structure for A  =  Dy-Lu. High-pressure transformations in A2Hf2O7 pyrochlore (A  =  Sm, Eu, Gd) and defect-fluorite (A  =  Dy, Y, Yb) were investigated up to ~50 GPa and characterized by in situ Raman spectroscopy and synchrotron x-ray diffraction (XRD). Raman spectra at ambient pressure revealed that all compositions, including the defect-fluorites, have some pyrochlore-type short-range order. In situ high-pressure synchrotron XRD showed that all of the rare earth hafnates investigated undergo a pressure-induced phase transition to a cotunnite-like (orthorhombic) structure that begins between 18 and 25 GPa. The phase transition to the cotunnite-like structure is not complete at 50 GPa, and upon release of pressure, the hafnates transform to defect-fluorite with an amorphous component. For all compositions, in situ Raman spectroscopy showed that disordering occurs gradually with increasing pressure. Pyrochlore-structured hafnates retain their short-range order to a higher pressure (30 GPa vs.  <10 GPa) than defect-fluorite-structured hafnates. Rare earth hafnates quenched from 50 GPa show Raman spectra consistent with weberite-type structures, as also reported for irradiated rare-earth stannates. The second-order Birch-Murnaghan equation of state fit gives a bulk modulus of ~250 GPa for hafnates with the pyrochlore structure, and ~400 GPa for hafnates with the defect-fluorite structure. Dy2Hf2O7 is intermediate in its response, with some pyrochlore-type ordering, based on Raman spectroscopy and the equation of state, with a bulk modulus of ~300 GPa. As predicted based on the similar ionic radius of Zr4+ and Hf4+, rare-earth hafnates show similar behavior to that reported for rare earth zirconates at high pressure.

Pressure-induced structural modifications of rare-earth hafnate pyrochlore.

PubMed

Turner, Katlyn M; Rittman, Dylan R; Heymach, Rachel A; Tracy, Cameron L; Turner, Madison L; Fuentes, Antonio F; Mao, Wendy L; Ewing, Rodney C

2017-06-28

Complex oxides with the pyrochlore (A 2 B 2 O 7 ) and defect-fluorite ((A,B) 4 O 7 ) structure-types undergo structural transformations under high-pressure. Rare-earth hafnates (A 2 Hf 2 O 7 ) form the pyrochlore structure for A  =  La-Tb and the defect-fluorite structure for A  =  Dy-Lu. High-pressure transformations in A 2 Hf 2 O 7 pyrochlore (A  =  Sm, Eu, Gd) and defect-fluorite (A  =  Dy, Y, Yb) were investigated up to ~50 GPa and characterized by in situ Raman spectroscopy and synchrotron x-ray diffraction (XRD). Raman spectra at ambient pressure revealed that all compositions, including the defect-fluorites, have some pyrochlore-type short-range order. In situ high-pressure synchrotron XRD showed that all of the rare earth hafnates investigated undergo a pressure-induced phase transition to a cotunnite-like (orthorhombic) structure that begins between 18 and 25 GPa. The phase transition to the cotunnite-like structure is not complete at 50 GPa, and upon release of pressure, the hafnates transform to defect-fluorite with an amorphous component. For all compositions, in situ Raman spectroscopy showed that disordering occurs gradually with increasing pressure. Pyrochlore-structured hafnates retain their short-range order to a higher pressure (30 GPa vs.  <10 GPa) than defect-fluorite-structured hafnates. Rare earth hafnates quenched from 50 GPa show Raman spectra consistent with weberite-type structures, as also reported for irradiated rare-earth stannates. The second-order Birch-Murnaghan equation of state fit gives a bulk modulus of ~250 GPa for hafnates with the pyrochlore structure, and ~400 GPa for hafnates with the defect-fluorite structure. Dy 2 Hf 2 O 7 is intermediate in its response, with some pyrochlore-type ordering, based on Raman spectroscopy and the equation of state, with a bulk modulus of ~300 GPa. As predicted based on the similar ionic radius of Zr 4+ and Hf 4+ , rare-earth hafnates show similar behavior to that reported for rare earth zirconates at high pressure.

Enhanced structural stability and photo responsiveness of CH 3NH 3SnI 3 perovskite via pressure-induced amorphization and recrystallization

DOE PAGES

Lu, Xujie; Wang, Yonggang; Stoumpos, Constantinos C.; ...

2016-10-01

An organic–inorganic halide CH 3NH 3SnI 3 perovskite with significantly improved structural stability is obtained via pressure-induced amorphization and recrystallization. In situ high-pressure resistance measurements reveal an increased electrical conductivity by 300% in the pressure-treated perovskite. Photocurrent measurements also reveal a substantial enhancement in visible-light responsiveness. In conclusion, the mechanism underlying the enhanced properties is shown to be associated with the pressure-induced structural modification.

Characterization of Piezoresistive PEDOT:PSS Pressure Sensors with Inter-Digitated and Cross-Point Electrode Structures

PubMed Central

Wang, Jer-Chyi; Karmakar, Rajat Subhra; Lu, Yu-Jen; Huang, Chiung-Yin; Wei, Kuo-Chen

2015-01-01

The piezoresistive characteristics of poly(3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT:PSS) pressure sensors with inter-digitated (IDE) and cross-point electrode (CPE) structures have been investigated. A small variation of the resistance of the pressure sensors with IDE without bottom indium-tin-oxide (b-ITO) film and with CPE structures was observed owing to the single carrier-conducting pathway. For the IDE pressure sensors with b-ITO, the piezoresistive characteristics at low and high pressure were similar to those of the pressure sensors with IDE without b-ITO and with CPE structures, respectively, leading to increased piezoresistive pressure sensitivity as the PEDOT:PSS film thickness decreased. A maximum sensitivity of more than 42 kΩ/Pa was achieved. When the normal pressure was applied, the increased number of conducting points or the reduced distance between the PEDOT oligomers within the PEDOT:PSS film resulted in a decrease of the resistance. The piezoresistive pressure sensors with a single carrier-conducting pathway, i.e., IDE without b-ITO and CPE structures, exhibited a small relaxation time and a superior reversible operation, which can be advantageous for fast piezoresistive response applications. PMID:25569756

Characterization of piezoresistive PEDOT:PSS pressure sensors with inter-digitated and cross-point electrode structures.

PubMed

Wang, Jer-Chyi; Karmakar, Rajat Subhra; Lu, Yu-Jen; Huang, Chiung-Yin; Wei, Kuo-Chen

2015-01-05

The piezoresistive characteristics of poly(3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT:PSS) pressure sensors with inter-digitated (IDE) and cross-point electrode (CPE) structures have been investigated. A small variation of the resistance of the pressure sensors with IDE without bottom indium-tin-oxide (b-ITO) film and with CPE structures was observed owing to the single carrier-conducting pathway. For the IDE pressure sensors with b-ITO, the piezoresistive characteristics at low and high pressure were similar to those of the pressure sensors with IDE without b-ITO and with CPE structures, respectively, leading to increased piezoresistive pressure sensitivity as the PEDOT:PSS film thickness decreased. A maximum sensitivity of more than 42 kΩ/Pa was achieved. When the normal pressure was applied, the increased number of conducting points or the reduced distance between the PEDOT oligomers within the PEDOT:PSS film resulted in a decrease of the resistance. The piezoresistive pressure sensors with a single carrier-conducting pathway, i.e., IDE without b-ITO and CPE structures, exhibited a small relaxation time and a superior reversible operation, which can be advantageous for fast piezoresistive response applications.

Predicting Structural Behavior of Filament Wound Composite Pressure Vessel Using Three Dimensional Shell Analysis

NASA Astrophysics Data System (ADS)

Madhavi, M.; Venkat, R.

2014-01-01

Fiber reinforced polymer composite materials with their higher specific strength, moduli and tailorability characteristics will result in reduction of weight of the structure. The composite pressure vessels with integrated end domes develop hoop stresses that are twice longitudinal stresses and when isotropic materials like metals are used for development of the hardware and the material is not fully utilized in the longitudinal/meridional direction resulting in over weight components. The determination of a proper winding angles and thickness is very important to decrease manufacturing difficulties and to increase structural efficiency. In the present study a methodology is developed to understand structural characteristics of filament wound pressure vessels with integrated end domes. Progressive ply wise failure analysis of composite pressure vessel with geodesic end domes is carried out to determine matrix crack failure, burst pressure values at various positions of the shell. A three dimensional finite element analysis is computed to predict the deformations and stresses in the composite pressure vessel. The proposed method could save the time to design filament wound structures, to check whether the ply design is safe for the given input conditions and also can be adapted to non-geodesic structures. The results can be utilized to understand structural characteristics of filament wound pressure vessels with integrated end domes. This approach can be adopted for various applications like solid rocket motor casings, automobile fuel storage tanks and chemical storage tanks. Based on the predictions a composite pressure vessel is designed and developed. Hydraulic test is performed on the composite pressure vessel till the burst pressure.

High pressure–low temperature phase diagram of barium: Simplicity versus complexity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Desgreniers, Serge; Tse, John S., E-mail: John.Tse@usask.ca; State Key Laboratory of Superhard Materials, Jilin University, 130012 Changchun

2015-11-30

Barium holds a distinctive position among all elements studied upon densification. Indeed, it was the first example shown to violate the long-standing notion that high compression of simple metals should preserve or yield close-packed structures. From modest pressure conditions at room temperature, barium transforms at higher pressures from its simple structures to the extraordinarily complex atomic arrangements of the incommensurate and self-hosting Ba-IV phases. By a detailed mapping of the pressure/temperature structures of barium, we demonstrate the existence of another crystalline arrangement of barium, Ba-VI, at low temperature and high pressure. The simple structure of Ba-VI is unlike that ofmore » complex Ba-IV, the phase encountered in a similar pressure range at room temperature. First-principles calculations predict Ba-VI to be stable at high pressure and superconductive. The results illustrate the complexity of the low temperature-high pressure phase diagram of barium and the significant effect of temperature on structural phase transformations.« less

Fluid-structure interaction dynamic simulation of spring-loaded pressure relief valves under seismic wave

NASA Astrophysics Data System (ADS)

Lv, Dongwei; Zhang, Jian; Yu, Xinhai

2018-05-01

In this paper, a fluid-structure interaction dynamic simulation method of spring-loaded pressure relief valve was established. The dynamic performances of the fluid regions and the stress and strain of the structure regions were calculated at the same time by accurately setting up the contact pairs between the solid parts and the coupling surfaces between the fluid regions and the structure regions. A two way fluid-structure interaction dynamic simulation of a simplified pressure relief valve model was carried out. The influence of vertical sinusoidal seismic waves on the performance of the pressure relief valve was preliminarily investigated by loading sine waves. Under vertical seismic waves, the pressure relief valve will flutter, and the reseating pressure was affected by the amplitude and frequency of the seismic waves. This simulation method of the pressure relief valve under vertical seismic waves can provide effective means for investigating the seismic performances of the valves, and make up for the shortcomings of the experiment.

Exploring the coordination change of vanadium and structure transformation of metavanadate MgV2O6 under high pressure

PubMed Central

Tang, Ruilian; Li, Yan; Xie, Shengyi; Li, Nana; Chen, Jiuhua; Gao, Chunxiao; Zhu, Pinwen; Wang, Xin

2016-01-01

Raman spectroscopy, synchrotron angle-dispersive X-ray diffraction (ADXRD), first-principles calculations, and electrical resistivity measurements were carried out under high pressure to investigate the structural stability and electrical transport properties of metavanadate MgV2O6. The results have revealed the coordination change of vanadium ions (from 5+1 to 6) at around 4 GPa. In addition, a pressure-induced structure transformation from the C2/m phase to the C2 phase in MgV2O6 was detected above 20 GPa, and both phases coexisted up to the highest pressure. This structural phase transition was induced by the enhanced distortions of MgO6 octahedra and VO6 octahedra under high pressure. Furthermore, the electrical resistivity decreased with pressure but exhibited different slope for these two phases, indicating that the pressure-induced structural phase transitions of MgV2O6 was also accompanied by the obvious changes in its electrical transport behavior. PMID:27924843

Pressure-Induced Polymorphic, Optical, and Electronic Transitions of Formamidinium Lead Iodide Perovskite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Pan; Guan, Jiwen; Galeschuk, Draven T. K.

2017-04-28

Formamidinium lead iodide (FAPbI3) perovskite as a superior solar cell material was investigated in two polymorphs at high pressures using in situ synchrotron X-ray diffraction, FTIR spectroscopy, photoluminescence (PL) spectroscopy, electrical conductivity (EC) measurements, and ab initio calculations. We identified two new structures (i.e., Imm2 and Immm) for α-FAPbI3 but only a structural distortion (in C2/c) for δ-FAPbI3 upon compression. A pressure-enhanced hydrogen bond plays a prominent role in structural modifications, as corroborated by FTIR spectroscopy. PL measurements and calculations consistently show the structure and pressure dependences of the band gap energies. Finally, EC measurements reveal drastically different transport propertiesmore » of α- and δ-FAPbI3 at low pressures but a common trend to metallic states at high pressures. All of these observations suggest strongly contrasting structural stabilities and pressure-tuned optoelectric properties of the two FAPbI3 polymorphs.« less

14 CFR 23.365 - Pressurized cabin loads.

Code of Federal Regulations, 2011 CFR

2011-01-01

... landing. (d) The airplane structure must be strong enough to withstand the pressure differential loads... AIRWORTHINESS STANDARDS: NORMAL, UTILITY, ACROBATIC, AND COMMUTER CATEGORY AIRPLANES Structure Flight Loads § 23... structure must be strong enough to withstand the flight loads combined with pressure differential loads from...

Dimerization in honeycomb Na2RuO3 under pressure: a DFT study

NASA Astrophysics Data System (ADS)

Gazizova, D. D.; Ushakov, A. V.; Streltsov, S. V.

2018-04-01

The structural properties of Na2RuO3 under pressure are studied using density functional theory within the nonmagnetic generalized gradient approximation (GGA). We found that one may expect a structural transition at ˜3 GPa. This structure at the high-pressure phase is exactly the same as the low-temperature structure of Li2RuO3 (at ambient pressure) and is characterized by the P21/m space group. Ru ions form dimers in this phase and one may expect strong modification of the electronic and magnetic properties in Na2RuO3 at pressure higher than 3 GPa.

Pressure-Induced Structural Evolution and Band Gap Shifts of Organometal Halide Perovskite-Based Methylammonium Lead Chloride.

PubMed

Wang, Lingrui; Wang, Kai; Xiao, Guanjun; Zeng, Qiaoshi; Zou, Bo

2016-12-15

Organometal halide perovskites are promising materials for optoelectronic devices. Further development of these devices requires a deep understanding of their fundamental structure-property relationships. The effect of pressure on the structural evolution and band gap shifts of methylammonium lead chloride (MAPbCl 3 ) was investigated systematically. Synchrotron X-ray diffraction and Raman experiments provided structural information on the shrinkage, tilting distortion, and amorphization of the primitive cubic unit cell. In situ high pressure optical absorption and photoluminescence spectra manifested that the band gap of MAPbCl 3 could be fine-tuned to the ultraviolet region by pressure. The optical changes are correlated with pressure-induced structural evolution of MAPbCl 3 , as evidenced by band gap shifts. Comparisons between Pb-hybrid perovskites and inorganic octahedra provided insights on the effects of halogens on pressure-induced transition sequences of these compounds. Our results improve the understanding of the structural and optical properties of organometal halide perovskites.

New Possible Structure of Silicide Mg2Si under Pressure

NASA Astrophysics Data System (ADS)

Luniakov, Yu. V.

2018-05-01

As a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg2Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.

Gradual pressure-induced change in the magnetic structure of the noncollinear antiferromagnet Mn3Ge

NASA Astrophysics Data System (ADS)

Sukhanov, A. S.; Singh, Sanjay; Caron, L.; Hansen, Th.; Hoser, A.; Kumar, V.; Borrmann, H.; Fitch, A.; Devi, P.; Manna, K.; Felser, C.; Inosov, D. S.

2018-06-01

By means of powder neutron diffraction we investigate changes in the magnetic structure of the coplanar noncollinear antiferromagnet Mn3Ge caused by an application of hydrostatic pressure up to 5 GPa. At ambient conditions the kagomé layers of Mn atoms in Mn3Ge order in a triangular 120∘ spin structure. Under high pressure the spins acquire a uniform out-of-plane canting, gradually transforming the magnetic texture to a noncoplanar configuration. With increasing pressure the canted structure fully transforms into the collinear ferromagnetic one. We observed that magnetic order is accompanied by a noticeable magnetoelastic effect, namely, spontaneous magnetostriction. The latter induces an in-plane magnetostrain of the hexagonal unit cell at ambient pressure and flips to an out-of-plane strain at high pressures in accordance with the change of the magnetic structure.

Exotic behavior and crystal structures of calcium under pressure

PubMed Central

Oganov, Artem R.; Ma, Yanming; Xu, Ying; Errea, Ion; Bergara, Aitor; Lyakhov, Andriy O.

2010-01-01

Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc → bcc → simple cubic → Ca-IV → Ca-V, and becomes a good superconductor in the simple cubic and higher-pressure phases. Here, using ab initio evolutionary simulations, we explore the behavior of Ca under pressure and find a number of new phases. Our structural sequence differs from the traditional picture for Ca, but is similar to that for Sr. The β-tin (I41/amd) structure, rather than simple cubic, is predicted to be the theoretical ground state at 0 K and 33–71 GPa. This structure can be represented as a large distortion of the simple cubic structure, just as the higher-pressure phases stable between 71 and 134 GPa. The structure of Ca-V, stable above 134 GPa, is a complex host-guest structure. According to our calculations, the predicted phases are superconductors with Tc increasing under pressure and reaching approximately 20 K at 120 GPa, in good agreement with experiment. PMID:20382865

High-resolution X-ray crystal structure of bovine H-protein using the high-pressure cryocooling method.

PubMed

Higashiura, Akifumi; Ohta, Kazunori; Masaki, Mika; Sato, Masaru; Inaka, Koji; Tanaka, Hiroaki; Nakagawa, Atsushi

2013-11-01

Recently, many technical improvements in macromolecular X-ray crystallography have increased the number of structures deposited in the Protein Data Bank and improved the resolution limit of protein structures. Almost all high-resolution structures have been determined using a synchrotron radiation source in conjunction with cryocooling techniques, which are required in order to minimize radiation damage. However, optimization of cryoprotectant conditions is a time-consuming and difficult step. To overcome this problem, the high-pressure cryocooling method was developed (Kim et al., 2005) and successfully applied to many protein-structure analyses. In this report, using the high-pressure cryocooling method, the X-ray crystal structure of bovine H-protein was determined at 0.86 Å resolution. Structural comparisons between high- and ambient-pressure cryocooled crystals at ultra-high resolution illustrate the versatility of this technique. This is the first ultra-high-resolution X-ray structure obtained using the high-pressure cryocooling method.

Suppression of superconductivity and structural phase transitions under pressure in tetragonal FeS

DOE PAGES

Lai, Xiaofang; Liu, Ying; Lu, Xujie; ...

2016-08-08

Pressure is a powerful tool to study iron-based superconductors. Here, we report systematic high-pressure transport and structural characterizations of the newly discovered superconductor FeS. It is found that superconductor FeS (tetragonal) partly transforms to a hexagonal structure at 0.4 GPa, and then completely transforms to an orthorhombic phase at 7.4 GPa and finally to a monoclinic phase above 9.0 GPa. The superconducting transition temperature of tetragonal FeS was gradually depressed by pressure, different from the case in tetragonal FeSe. With pressure increasing, the S-Fe-S angles only slightly change but the anion height deviates farther from 1.38 Å. This change ofmore » anion height, together with the structural instability under pressure, should be closely related to the suppression of superconductivity. We also observed an anomalous metal-semiconductor transition at 6.0 GPa and an unusual increased resistance with further compression above 9.6 GPa. The former can be ascribed to the tetragonal-orthorhombic structural phase transition, and the latter to the electronic structure changes of the high-pressure monoclinic phase. Lastly, a phase diagram of tetragonal FeS as functions of pressure and temperature was mapped out for the first time, which will shed new light on understanding of the structure and physics of the superconducting FeS.« less

Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures.

PubMed

Boldyreva, E V; Shakhtshneider, T P; Vasilchenko, M A; Ahsbahs, H; Uchtmann, H

2000-04-01

The anisotropy of structural distortion of the monoclinic polymorph of acetaminophen induced by hydrostatic pressure up to 4.0 GPa was studied by single-crystal X-ray diffraction in a Merrill-Bassett diamond anvil cell (DAC). The space group (P2(1)/n) and the general structural pattern remained unchanged with pressure. Despite the overall decrease in the molar volume with pressure, the structure expanded in particular crystallographic directions. One of the linear cell parameters (c) passed through a minimum as the pressure increased. The intramolecular bond lengths changed only slightly with pressure, but the changes in the dihedral and torsion angles were very large. The compressibility of the intermolecular hydrogen bonds NH...O and OH...O was measured. NH...O bonds were shown to be slightly more compressible than OH...O bonds. The anisotropy of structural distortion was analysed in detail in relation to the pressure-induced changes in the molecular conformations, to the compression of the hydrogen-bond network, and to the changes in the orientation of molecules with respect to each other in the pleated sheets in the structure. Dirichlet domains were calculated in order to analyse the relative shifts of the centroids of the hydrogen-bonded cycles and of the centroids of the benzene rings with pressure.

Pressure-induced superconductivity in the giant Rashba system BiTeI

DOE PAGES

VanGennep, D.; Linscheid, A.; Jackson, D. E.; ...

2017-01-27

We present that at ambient pressure, BiTeI exhibits a giant Rashba splitting of the bulk electronic bands. At low pressures, BiTeI undergoes a transition from trivial insulator to topological insulator. At still higher pressures, two structural transitions are known to occur. We have carried out a series of electrical resistivity and AC magnetic susceptibility measurements on BiTeI at pressure up to ~40 GPa in an effort to characterize the properties of the high-pressure phases. A previous calculation found that the high-pressure orthorhombic P4/nmm structure BiTeI is a metal. We find that this structure is superconducting with T c values asmore » high as 6 K. AC magnetic susceptibility measurements support the bulk nature of the superconductivity. Using electronic structure and phonon calculations, we compute T c and find that our data is consistent with phonon-mediated superconductivity.« less

First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure

NASA Astrophysics Data System (ADS)

Wang, Z. P.; Fang, Q. H.; Li, J.; Liu, B.

2018-04-01

Structural, mechanical and electronic properties of βTiNb alloy under high pressure have been investigated based on the density functional theory (DFT). The dependences of dimensionless volume ratio, elastic constants, bulk modulus, Young's modulus, shear modulus, ductile/brittle, anisotropy and Poisson's ratio on applied pressure are all calculated successfully. The results reveal that βTiNb alloy is mechanically stable under pressure below 23.45 GPa, and the pressure-induced phase transformation could occur beyond this critical value. Meanwhile, the applied pressure can effectively promote the mechanical properties of βTiNb alloy, including the resistances to volume change, elastic deformation and shear deformation, as well as the material ductility and metallicity. Furthermore, the calculated electronic structures testify that βTiNb alloy performs the metallicity and the higher pressure reduces the structural stability of unit cell.

Pressure-induced superconductivity in the giant Rashba system BiTeI.

PubMed

VanGennep, D; Linscheid, A; Jackson, D E; Weir, S T; Vohra, Y K; Berger, H; Stewart, G R; Hennig, R G; Hirschfeld, P J; Hamlin, J J

2017-03-08

At ambient pressure, BiTeI exhibits a giant Rashba splitting of the bulk electronic bands. At low pressures, BiTeI undergoes a transition from trivial insulator to topological insulator. At still higher pressures, two structural transitions are known to occur. We have carried out a series of electrical resistivity and AC magnetic susceptibility measurements on BiTeI at pressure up to  ∼40 GPa in an effort to characterize the properties of the high-pressure phases. A previous calculation found that the high-pressure orthorhombic P4/nmm structure BiTeI is a metal. We find that this structure is superconducting with T c values as high as 6 K. AC magnetic susceptibility measurements support the bulk nature of the superconductivity. Using electronic structure and phonon calculations, we compute T c and find that our data is consistent with phonon-mediated superconductivity.

Compression Strength of Composite Primary Structural Components

NASA Technical Reports Server (NTRS)

Johnson, Eric R.; Starnes, James H., Jr. (Technical Monitor)

2000-01-01

The focus of research activities under NASA Grant NAG-1-2035 was the response and failure of thin-walled structural components. The research is applicable to the primary load carrying structure of flight vehicles, with particular emphasis on fuselage and wing'structure. Analyses and tests were performed that are applicable to the following structural components an aft pressure bulkhead, or a composite pressure dome, pressure cabin damage containment, and fuselage frames subject to crash-type loads.

Progressive Damage and Fracture of Unstiffened and Stiffened Composite Pressure Vessels

NASA Technical Reports Server (NTRS)

Minnetyan, Levon; Gotsis, Pascal K.; Chamis, Christos C.

1997-01-01

Structural durability and damage tolerance characteristics of pressurized graphite/epoxy laminated thin composite cylinders are investigated via computational simulation. Both unstiffened and integral hoop stiffened cylinders are considered. A computer code is utilized for the simulation of composite structural degradation under loading. Damage initiation, growth, accumulation, and propagation to structural fracture are included in the simulation. The increase of burst pressure due to hoop stiffening is quantified. Results demonstrate the significance of the type and size of local defects on the structural durability of pressurized composite cylindrical shells.

The structure of MgO-SiO2 glasses at elevated pressure.

PubMed

Wilding, Martin; Guthrie, Malcolm; Kohara, Shinji; Bull, Craig L; Akola, Jaakko; Tucker, Matt G

2012-06-06

The magnesium silicate system is an important geophysical analogue and neutron diffraction data from glasses formed in this system may also provide an initial framework for understanding the structure-dependent properties of related liquids that are important during planetary formation. Neutron diffraction data collected in situ for a single composition (38 mol% SiO(2)) magnesium silicate glass sample shows local changes in structure as pressure is increased from ambient conditions to 8.6 GPa at ambient temperature. A method for obtaining the fully corrected, total structure factor, S(Q), has been developed that allows accurate structural characterization as this weakly scattering glass sample is compressed. The measured S(Q) data indicate changes in chemical ordering with pressure and the real-space transforms show an increase in Mg-O coordination number and a distortion of the local environment around magnesium ions. We have used reverse Monte Carlo methods to compare the high pressure and ambient pressure structures and also compare the high pressure form with a more silica-poor glass (Mg(2)SiO(4)) that represents the approach to a more dense, void-free and topologically ordered structure. The Mg-O coordination number increases with pressure and we also find that the degree of continuous connectivity of Si-O bonds increases via a collapse of interstices.

Enhanced Structural Stability and Photo Responsiveness of CH3 NH3 SnI3 Perovskite via Pressure-Induced Amorphization and Recrystallization.

PubMed

Lü, Xujie; Wang, Yonggang; Stoumpos, Constantinos C; Hu, Qingyang; Guo, Xiaofeng; Chen, Haijie; Yang, Liuxiang; Smith, Jesse S; Yang, Wenge; Zhao, Yusheng; Xu, Hongwu; Kanatzidis, Mercouri G; Jia, Quanxi

2016-10-01

An organic-inorganic halide CH 3 NH 3 SnI 3 perovskite with significantly improved structural stability is obtained via pressure-induced amorphization and recrystallization. In situ high-pressure resistance measurements reveal an increased electrical conductivity by 300% in the pressure-treated perovskite. Photocurrent measurements also reveal a substantial enhancement in visible-light responsiveness. The mechanism underlying the enhanced properties is shown to be associated with the pressure-induced structural modification. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Probing the electronic and local structural changes across the pressure-induced insulator-to-metal transition in VO2

NASA Astrophysics Data System (ADS)

Marini, C.; Bendele, M.; Joseph, B.; Kantor, I.; Mitrano, M.; Mathon, O.; Baldini, M.; Malavasi, L.; Pascarelli, S.; Postorino, P.

2014-11-01

Local and electronic structures of vanadium in \\text{VO}2 are studied across the high-pressure insulator-to-metal (IMT) transition using V K-edge x-ray absorption spectroscopy. Unlike the temperature-induced IMT, pressure-induced metallization leads to only subtle changes in the V K-edge prepeak structure, indicating a different mechanism involving smaller electronic spectral weight transfer close to the chemical potential. Intriguingly, upon application of the hydrostatic pressure, the electronic structure begins to show substantial changes well before the occurrence of the IMT and the associated structural transition to an anisotropic compression of the monoclinic metallic phase.

Results from the Thermal Vacuum Tests of the Chinese-Brazilian Earth Resources Satellite - CBERS FM2

NASA Astrophysics Data System (ADS)

Almeida, J. S.; Garcia, E. C.; Santos, M. B.; Fu, P. Z.

2002-01-01

This paper details the approach adopted and applied on the thermal vacuum tests campaign of the CBERS Flight Model #2 spacecraft, successfully performed at the Integration and Tests Laboratory - LIT, National Institute for Space Research - INPE, in São José dos Campos, SP, from September 7th to 28th, 2001. Measuring approximately 1.8 x 2.0 x 2.2m, weighting 1,500kg and carrying three cameras as the main payload, this spacecraft is scheduled to be launched in China and it will be orbiting the Earth at 778km as part of its remote sensing mission profile. Exploring the capabilities of LIT's 3m x 3m thermal vacuum chamber in terms of appropriately selecting and adjusting its cold shroud temperatures and also some low cost heat input/sink techniques, the spacecraft was adequately disjoined at its service and payload model interface in such a way that each part could physically fit inside the T/V chamber one at a time. Assuring all the necessary functional and test cabling interconnection between the two models through the chamber walls for the proper spacecraft electrical operations as an integrated system, specific thermal test techniques were applied in order to obtain the required hot and cold acceptance levels of temperature at the spacecraft subsystems and structural surfaces, as a consequence of the simulated thermal conditioning from the distinct orbital configurations. These thermal simulation techniques consisted of a combination of skin-heaters, the thermal vacuum chamber main shrouds and dedicated LN2 cold plates, effectively leading to reliable and very satisfactory testing methodology results. Taking more than 350 hours and having 67 people directly involved, including teams from both Brazil and China, this test can be considered as a very important accomplishment in terms of distinct technique of spacecraft testing and also in terms of the satisfactory working relationship between two quite different cultures.

Structural and low temperature transport properties of Fe2B and FeB systems at high pressure

NASA Astrophysics Data System (ADS)

Kumar, P. Anand; Satya, A. T.; Reddy, P. V. Sreenivasa; Sekar, M.; Kanchana, V.; Vaitheeswaran, G.; Mani, Awadhesh; Kalavathi, S.; Shekar, N. V. Chandra

2017-10-01

The evolution of crystal structure and the ground state properties of Fe2B and FeB have been studied by performing high pressure X-ray diffraction up to a pressure of ∼24 GPa and temperature dependent (4.2-300 K range) high-pressure resistivity measurements up to ∼ 2 GPa. While a pressure induced reversible structural phase transition from tetragonal to orthorhombic structure is observed at ∼6.3 GPa in Fe2B, FeB has been found to be stable in its orthorhombic phase up to the pressure of 24 GPa. In the case of Fe2B, both parent and daughter phases coexist beyond the transition pressure. The bulk modulus of FeB and Fe2B (tetragonal) have been found to be 248 GPa and 235 GPa respectively. First principle electronic structure calculations have been performed using the present experimental inputs and the calculated ground state properties agree quite well with the major findings of the experiments. Debye temperature extracted from the analysis of low temperature resistivity data is observed to decrease with pressure indicating softening of phonons in both the systems.

High-pressure phase transitions of nitinol NiTi to a semiconductor with an unusual topological structure

NASA Astrophysics Data System (ADS)

Liu, Guangtao; Liu, Hanyu; Feng, Xiaolei; Redfern, Simon A. T.

2018-04-01

Systematic ab initio structure simulations have been used to explore the high-pressure behavior of nitinol (NiTi) at zero temperature. Our crystal structure prediction and first-principles calculations reveal that the known B 19 phase is dynamically unstable, and an orthorhombic structure (Pbcm) and a face-centered-cubic B 32 structure (F d 3 ¯m ) become stable above ˜4 and 29 GPa, respectively. The predicted, highest-pressure, B 32 phase is composed of two interpenetrating diamond structures, with a structural topology that is quite distinct from that of the other phases of NiTi. Interestingly, the B 32 phase shows an unusual semiconducting characteristic as a result of its unique band structure and the nature of 3 d orbitals localization, whose expected synthesis pressure is accessible to current experimental techniques.

The pressure-induced structural response of rare earth hafnate and stannate pyrochlore from 0.1-50 GPa

NASA Astrophysics Data System (ADS)

Turner, K. M.; Rittman, D.; Heymach, R.; Turner, M.; Tracy, C.; Mao, W. L.; Ewing, R. C.

2017-12-01

Complex oxides with the pyrochlore (A2B2O7) and defect-fluorite ((A,B)4O7) structure-types undergo structural transformations under high-pressure. These compounds are under consideration for applications including as a proposed waste-form for actinides generated in the nuclear fuel cycle. High-pressure transformations in rare earth hafnates (A2Hf2O7, A=Sm, Eu, Gd, Dy, Y, Yb) and stannates (A2Sn2O7, A=Nd, Gd, Er) were investigated to 50 GPa by in situ Raman spectroscopy and synchrotron x-ray diffraction (XRD). Rare-earth hafnates form the pyrochlore structure for A=La-Tb and the defect-fluorite structure for A=Dy-Lu. Lanthanide stannates form the pyrochlore structure. Raman spectra revealed that at ambient pressure all compositions have pyrochlore-type short-range order. Stannate compositions show a larger degree of pyrochlore-type short-range ordering relative to hafnates. In situ high-pressure synchrotron XRD showed that rare earth hafnates and stannates underwent a pressure-induced phase transition to a cotunnite-like (Pnma) structure that begins between 18-25 GPa in hafnates and between 30-33 GPa in stannates. The phase transition is not complete at 50 GPa, and upon decompression, XRD indicates that all compositions transform to defect-fluorite with an amorphous component. In situ Raman spectroscopy showed that disordering in stannates and hafnates occurs gradually upon compression. Pyrochlore-structured hafnates retain short-range order to a higher pressure (30 GPa vs. <10 GPa) than defect-fluorite-structured hafnates. Hafnates and stannates decompressed from 50 GPa show Raman spectra consistent with weberite-type structures, also reported in irradiated stannates. The second-order Birch-Murnaghan equation of state fit gives a bulk modulus of 250 GPa for hafnate compositions with the pyrochlore structure, and 400 GPa for hafnate compositions with the defect-fluorite structure. Stannates have a lower bulk modulus relative to hafnates (between 80-150 GPa). Stannate and hafnate pyrochlore compositions taken to high pressure show structural transformations consistent with irradiated pyrochlore, and compositionally disordered pyrochlore: a long-range structure best described by defect-fluorite, and a short-range structure best described by weberite.

Local structural distortion and electrical transport properties of Bi(Ni 1/2Ti 1/2)O 3 perovskite under high pressure

DOE PAGES

Zhu, Jinlong; Yang, Liuxiang; Wang, Hsiu -Wen; ...

2015-12-16

Perovskite-structure materials generally exhibit local structural distortions that are distinct from long-range, average crystal structure. The characterization of such distortion is critical to understanding the structural and physical properties of materials. In this work, we combined Pair Distribution Function (PDF) technique with Raman spectroscopy and electrical resistivity measurement to study Bi(Ni 1/2Ti 1/2)O 3 perovskite under high pressure. PDF analysis reveals strong local structural distortion at ambient conditions. As pressure increases, the local structure distortions are substantially suppressed and eventually vanish around 4 GPa, leading to concurrent changes in the electronic band structure and anomalies in the electrical resistivity. Wemore » find, consistent with PDF analysis, Raman spectroscopy data suggest that the local structure changes to a higher ordered state at pressures above 4 GPa.« less

Snubber assembly for turbine blades

DOEpatents

Marra, John J

2013-09-03

A snubber associated with a rotatable turbine blade in a turbine engine, the turbine blade including a pressure sidewall and a suction sidewall opposed from the pressure wall. The snubber assembly includes a first snubber structure associated with the pressure sidewall of the turbine blade, a second snubber structure associated with the suction sidewall of the turbine blade, and a support structure. The support structure extends through the blade and is rigidly coupled at a first end portion thereof to the first snubber structure and at a second end portion thereof to the second snubber structure. Centrifugal loads exerted by the first and second snubber structures caused by rotation thereof during operation of the engine are at least partially transferred to the support structure, such that centrifugal loads exerted on the pressure and suctions sidewalls of the turbine blade by the first and second snubber structures are reduced.

Local structural distortion and electrical transport properties of Bi(Ni1/2Ti1/2)O3 perovskite under high pressure.

PubMed

Zhu, Jinlong; Yang, Liuxiang; Wang, Hsiu-Wen; Zhang, Jianzhong; Yang, Wenge; Hong, Xinguo; Jin, Changqing; Zhao, Yusheng

2015-12-16

Perovskite-structure materials generally exhibit local structural distortions that are distinct from long-range, average crystal structure. The characterization of such distortion is critical to understanding the structural and physical properties of materials. In this work, we combined Pair Distribution Function (PDF) technique with Raman spectroscopy and electrical resistivity measurement to study Bi(Ni1/2Ti1/2)O3 perovskite under high pressure. PDF analysis reveals strong local structural distortion at ambient conditions. As pressure increases, the local structure distortions are substantially suppressed and eventually vanish around 4 GPa, leading to concurrent changes in the electronic band structure and anomalies in the electrical resistivity. Consistent with PDF analysis, Raman spectroscopy data suggest that the local structure changes to a higher ordered state at pressures above 4 GPa.

Influence of xanthan gum on the structural characteristics of myofibrillar proteins treated by high pressure.

PubMed

Villamonte, Gina; Jury, Vanessa; Jung, Stéphanie; de Lamballerie, Marie

2015-03-01

The effects of xanthan gum on the structural modifications of myofibrillar proteins (0.3 M NaCl, pH 6) induced by high pressure (200, 400, and 600 MPa, 6 min) were investigated. The changes in the secondary and tertiary structures of myofibrillar proteins were analyzed by circular dichroism. The protein denaturation was also evaluated by differential scanning calorimetry. Likewise, the protein surface hydrophobicity and the solubility of myofibrillar proteins were measured. High pressure (600 MPa) induced the loss of α-helix structures and an increase of β-sheet structures. However, the presence of xanthan gum hindered the former mechanism of protein denaturation by high pressure. In fact, changes in the secondary (600 MPa) and the tertiary structure fingerprint of high-pressure-treated myofibrillar proteins (400 to 600 MPa) were observed in the presence of xanthan gum. These modifications were confirmed by the thermal analysis, the thermal transitions of high-pressure (400 to 600 MPa)-treated myofibrillar proteins were modified in systems containing xanthan gum. As consequence, the high-pressure-treated myofibrillar proteins with xanthan gum showed increased solubility from 400 MPa, in contrast to high-pressure treatment (600 MPa) without xanthan gum. Moreover, the surface hydrophobicity of high-pressure-treated myofibrillar proteins was enhanced in the presence of xanthan gum. These effects could be due to the unfolding of myofibrillar proteins at high-pressure levels, which exposed sites that most likely interacted with the anionic polysaccharide. This study suggests that the role of food additives could be considered for the development of meat products produced by high-pressure processing. © 2015 Institute of Food Technologists®

Crystal Structure and Superconductivity of PH 3 at High Pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Hanyu; Li, Yinwei; Gao, Guoying

2016-02-04

We have performed a systematic structure search on solid PH3 at high pressures using the particle swarm optimization method. At 100–200 GPa, the search led to two structures which along with others have P–P bonds. These structures are structurally and chemically distinct from those predicted for the high-pressure superconducting H2S phase, which has a different topology (i.e., does not contain S–S bonds). Phonon and electron–phonon coupling calculations indicate that both structures are dynamically stable and superconducting. The pressure dependence and critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa are in excellent agreement with a recentmore » experimental report.« less

Negative-pressure polymorphs made by heterostructural alloying.

PubMed

Siol, Sebastian; Holder, Aaron; Steffes, James; Schelhas, Laura T; Stone, Kevin H; Garten, Lauren; Perkins, John D; Parilla, Philip A; Toney, Michael F; Huey, Bryan D; Tumas, William; Lany, Stephan; Zakutayev, Andriy

2018-04-01

The ability of a material to adopt multiple structures, known as polymorphism, is a fascinating natural phenomenon. Various polymorphs with unusual properties are routinely synthesized by compression under positive pressure. However, changing a material's structure by applying tension under negative pressure is much more difficult. We show how negative-pressure polymorphs can be synthesized by mixing materials with different crystal structures-a general approach that should be applicable to many materials. Theoretical calculations suggest that it costs less energy to mix low-density structures than high-density structures, due to less competition for space between the atoms. Proof-of-concept experiments confirm that mixing two different high-density forms of MnSe and MnTe stabilizes a Mn(Se,Te) alloy with a low-density wurtzite structure. This Mn(Se,Te) negative-pressure polymorph has 2× to 4× lower electron effective mass compared to MnSe and MnTe parent compounds and has a piezoelectric response that none of the parent compounds have. This example shows how heterostructural alloying can lead to negative-pressure polymorphs with useful properties-materials that are otherwise nearly impossible to make.

On the pressure and temperature dependent ductile, brittle nature of SmS1-xSex semiconductor

NASA Astrophysics Data System (ADS)

Shriya, S.; Khan, E.; Khenata, R.; Varshney, Dinesh

2018-04-01

The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rocksalt to CsCl structures of SmS1-xSex (x = 0, 0.11, 0.44, 1) compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), Poisson's ratio ν and Pugh ratio ϕ (= BT/GH) the SmS1-xSex (x = 0, 0.11, 0.44, 1) lattice infers mechanical stiffening, thermal softening, and ductile (brittle) nature.

The influence of high pressure to crystalline and magnetic structure of Ba 2 FeMoO 6

NASA Astrophysics Data System (ADS)

Turchenko, V. A.; Kalanda, N. A.; Kovalev, L. V.; Yarmolich, M. V.; Petrov, A. V.; Lukin, Ye V.; Doroshkevich, A. S.; Balasoiu, M.; Lupu, N.; Savenko, B. N.

2018-03-01

The behavior of the crystalline and magnetic structure of Ba 2 FeMoO 6 compound in a wide pressure range from 0 to 4.7 GPa was studied. The crystal structure of ceramic sample was described in the framework of SG I4/mmm (No 139) and contains less 10% of anti-site defects. The change of tetragonal structure (I4/mmm) was not observed in all measured pressure range. It was shown multidirectional influence of ambient pressure onto the average interionic distances of metal-ligand in oxygen octahedrons of FeO 6 and MoO 6. For tetragonal structure of Ba 2 FeMoO 6 were determined coefficients of the linear and all-round compressibility. The influence of ambient pressure on the value of magnetic moment of iron sublattice was shown.

Could Nano-Structured Materials Enable the Improved Pressure Vessels for Deep Atmospheric Probes?

NASA Technical Reports Server (NTRS)

Srivastava, D.; Fuentes, A.; Bienstock, B.; Arnold, J. O.

2005-01-01

A viewgraph presentation on the use of Nano-Structured Materials to enable pressure vessel structures for deep atmospheric probes is shown. The topics include: 1) High Temperature/Pressure in Key X-Environments; 2) The Case for Use of Nano-Structured Materials Pressure Vessel Design; 3) Carbon based Nanomaterials; 4) Nanotube production & purification; 5) Nanomechanics of Carbon Nanotubes; 6) CNT-composites: Example (Polymer); 7) Effect of Loading sequence on Composite with 8% by volume; 8) Models for Particulate Reinforced Composites; 9) Fullerene/Ti Composite for High Strength-Insulating Layer; 10) Fullerene/Epoxy Composite for High Strength-Insulating Layer; 11) Models for Continuous Fiber Reinforced Composites; 12) Tensile Strength for Discontinuous Fiber Composite; 13) Ti + SWNT Composites: Thermal/Mechanical; 14) Ti + SWNT Composites: Tensile Strength; and 15) Nano-structured Shell for Pressure Vessels.

High pressure structural stability of the Na-Te system

NASA Astrophysics Data System (ADS)

Wang, Youchun; Tian, Fubo; Li, Da; Duan, Defang; Xie, Hui; Liu, Bingbing; Zhou, Qiang; Cui, Tian

2018-03-01

The ab initio evolutionary algorithm is used to search for all thermodynamically stable Na-Te compounds at extreme pressure. In our calculations, several new structures are discovered at high pressure, namely, Imma Na2Te, Pmmm NaTe, Imma Na8Te2 and P4/mmm NaTe3. Like the known structures of Na2Te (Fm-3m, Pnma and P63/mmc), the Pmmm NaTe, Imma Na8Te2 and P4/mmm NaTe3 structures also show semiconductor properties with band-gap decreases when pressure increased. However, we find that the band-gap of Imma Na2Te structure increases with pressure. We presume that the result may be caused by the increasing of splitting between Te p states and Na s, Na p and Te d states. Furthermore, we think that the strong hybridization between Na p state and Te d state result in the band gap increasing with pressure.

Prediction of new high pressure structural sequence in thorium carbide: A first principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Joshi, K. D.; Gupta, Satish C.

2015-05-14

In the present work, we report the detailed electronic band structure calculations on thorium monocarbide. The comparison of enthalpies, derived for various phases using evolutionary structure search method in conjunction with first principles total energy calculations at several hydrostatic compressions, yielded a high pressure structural sequence of NaCl type (B1) → Pnma → Cmcm → CsCl type (B2) at hydrostatic pressures of ∼19 GPa, 36 GPa, and 200 GPa, respectively. However, the two high pressure experimental studies by Gerward et al. [J. Appl. Crystallogr. 19, 308 (1986); J. Less-Common Met. 161, L11 (1990)] one up to 36 GPa and other up to 50 GPa, onmore » substoichiometric thorium carbide samples with carbon deficiency of ∼20%, do not report any structural transition. The discrepancy between theory and experiment could be due to the non-stoichiometry of thorium carbide samples used in the experiment. Further, in order to substantiate the results of our static lattice calculations, we have determined the phonon dispersion relations for these structures from lattice dynamic calculations. The theoretically calculated phonon spectrum reveal that the B1 phase fails dynamically at ∼33.8 GPa whereas the Pnma phase appears as dynamically stable structure around the B1 to Pnma transition pressure. Similarly, the Cmcm structure also displays dynamic stability in the regime of its structural stability. The B2 phase becomes dynamically stable much below the Cmcm to B2 transition pressure. Additionally, we have derived various thermophysical properties such as zero pressure equilibrium volume, bulk modulus, its pressure derivative, Debye temperature, thermal expansion coefficient and Gruneisen parameter at 300 K and compared these with available experimental data. Further, the behavior of zero pressure bulk modulus, heat capacity and Helmholtz free energy has been examined as a function temperature and compared with the experimental data of Danan [J. Nucl. Mater. 57, 280 (1975)].« less

On the brittle nature of rare earth pnictides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shriya, S.; Sapkale, R.; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com, E-mail: sapkale.raju@rediffmail.com

The high-pressure structural phase transition and pressure as well temperature induced elastic properties in ReY; (Re = La, Sc, Pr; Y = N, P, As, Sb, Bi) pnictides have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from NaCl to CsCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, second order Cauchy discrepancy, anisotropy, hardness and brittle/ductile nature of rare earth pnictides are computed.

Monitoring structural response in pressurized environments. Part 2: Applications

NASA Astrophysics Data System (ADS)

Roach, D. P.

There are various methods which can be used to monitor the structural response of electrical components, weapon systems, pressure vessels, submerged pipelines, deep sea vehicles and offshore structures. Numerous experimental techniques have been developed at Sandia National Labs in order to measure the strain, displacement and acceleration of a structural member. These techniques have been successfully implemented in adverse environments of 25 ksi and 300 F. A separate paper discusses the performance of various instrumentation schemes, the environmental protection of these diagnostics under pressure, and the means by which data is extracted from a closed pressure system. In this paper, specific hydrostatic and dynamic pressure tests are used to demonstrate how these techniques are employed, the problems encountered, and the importance of the data obtained.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Efthimiopoulos, I.; Tsurkan, V.; Loidl, A.

We have conducted high-pressure measurements on the CuCr2O4 and CuCr2Se4 spinels to unravel the structural systematics of these materials under compression. Our studies have revealed diverse structural behavior in these two compounds. In particular, CuCr2O4 retains its ambient-pressure I41/amd structure up to 50 GPa. Close inspection of the lattice and interatomic parameters reveals a compressibility change near 23 GPa, which is accompanied by an expansion of the apical Cr–O bond distances. We speculate that an outer Cr3+ 3d orbital reorientation might be at play in this system, manifesting as the change in compressibility at that pressure point. On the othermore » hand, CuCr2Se4 undergoes a structural transformation from the starting Fd3¯m phase toward a monoclinic structure initiated at ~8 GPa and completed at ~20 GPa. This high-pressure behavior resembles that of ZnCr2Se4, and it appears that, unlike similar chalcogenide Cr spinels, steric effects take a leading role in this pressure-induced Fd3¯m → monoclinic transition. Close comparison of our results with the reported literature yields significant insights behind the pressure-induced structural systematics of this important family of materials, thus both allowing for the careful manipulation of the structural/physical properties of these systems by strain and promoting our understanding of similar pressure-induced effects in relevant systems.« less

Deployment of Large-Size Shell Constructions by Internal Pressure

NASA Astrophysics Data System (ADS)

Pestrenin, V. M.; Pestrenina, I. V.; Rusakov, S. V.; Kondyurin, A. V.

2015-11-01

A numerical study on the deployment pressure (the minimum internal pressure bringing a construction from the packed state to the operational one) of large laminated CFRP shell structures is performed using the ANSYS engineering package. The shell resists both membrane and bending deformations. Structures composed of shell elements whose median surface has an involute are considered. In the packed (natural) states of constituent elements, the median surfaces coincide with their involutes. Criteria for the termination of stepwise solution of the geometrically nonlinear problem on determination of the deployment pressure are formulated, and the deployment of cylindrical, conical (full and truncated cones), and large-size composite shells is studied. The results obtained are shown by graphs illustrating the deployment pressure in relation to the geometric and material parameters of the structure. These studies show that large pneumatic composite shells can be used as space and building structures, because the deployment pressure in them only slightly differs from the excess pressure in pneumatic articles made from films and soft materials.

Time-resolved x-ray diffraction and electrical resistance measurements of structural phase transitions in zirconium

DOE PAGES

Velisavljevic, N.; Sinogeikin, S.; Saavedra, R.; ...

2014-05-07

Here, we have designed a portable pressure controller module to tune compression rates and maximum pressures attainable in a standard gas-membrane diamond anvil cell (DAC). During preliminary experiments, performed on zirconium (Zr) metal sample, pressure jumps of up to 80 GPa were systematically obtained in less than 0.2s (resulting in compression rate of few GPa/s up to more than 400 GPa/s). In-situ x-ray diffraction and electrical resistance measurements were performed simultaneously during this rapid pressure increase to provide the first time resolved data on α → ω → β structural evolution in Zr at high pressures. Direct control of compressionmore » rates and peak pressures, which can be held for prolonged time, allows for investigation of structural evolution and kinetics of structural phase transitions of materials under previously unexplored compression rate-pressure conditions that bridge traditional static and shock/dynamic experimental platforms.« less

Structure-Function Perturbation and Dissociation of Tetrameric Urate Oxidase by High Hydrostatic Pressure

PubMed Central

Girard, Eric; Marchal, Stéphane; Perez, Javier; Finet, Stéphanie; Kahn, Richard; Fourme, Roger; Marassio, Guillaume; Dhaussy, Anne-Claire; Prangé, Thierry; Giffard, Marion; Dulin, Fabienne; Bonneté, Françoise; Lange, Reinhard; Abraini, Jacques H.; Mezouar, Mohamed; Colloc'h, Nathalie

2010-01-01

Abstract Structure-function relationships in the tetrameric enzyme urate oxidase were investigated using pressure perturbation. As the active sites are located at the interfaces between monomers, enzyme activity is directly related to the integrity of the tetramer. The effect of hydrostatic pressure on the enzyme was investigated by x-ray crystallography, small-angle x-ray scattering, and fluorescence spectroscopy. Enzymatic activity was also measured under pressure and after decompression. A global model, consistent with all measurements, discloses structural and functional details of the pressure-induced dissociation of the tetramer. Before dissociating, the pressurized protein adopts a conformational substate characterized by an expansion of its substrate binding pocket at the expense of a large neighboring hydrophobic cavity. This substate should be adopted by the enzyme during its catalytic mechanism, where the active site has to accommodate larger intermediates and product. The approach, combining several high-pressure techniques, offers a new (to our knowledge) means of exploring structural and functional properties of transient states relevant to protein mechanisms. PMID:20483346

Anomalous anisotropic compression behavior of superconducting CrAs under high pressure

PubMed Central

Yu, Zhenhai; Wu, Wei; Hu, Qingyang; Zhao, Jinggeng; Li, Chunyu; Yang, Ke; Cheng, Jinguang; Luo, Jianlin; Wang, Lin; Mao, Ho-kwang

2015-01-01

CrAs was observed to possess the bulk superconductivity under high-pressure conditions. To understand the superconducting mechanism and explore the correlation between the structure and superconductivity, the high-pressure structural evolution of CrAs was investigated using the angle-dispersive X-ray diffraction (XRD) method. The structure of CrAs remains stable up to 1.8 GPa, whereas the lattice parameters exhibit anomalous compression behaviors. With increasing pressure, the lattice parameters a and c both demonstrate a nonmonotonic change, and the lattice parameter b undergoes a rapid contraction at ∼0.18−0.35 GPa, which suggests that a pressure-induced isostructural phase transition occurs in CrAs. Above the phase transition pressure, the axial compressibilities of CrAs present remarkable anisotropy. A schematic band model was used to address the anomalous compression behavior of CrAs. The present results shed light on the structural and related electronic responses to high pressure, which play a key role toward understanding the superconductivity of CrAs. PMID:26627230

Pressure dependence of excited-state charge-carrier dynamics in organolead tribromide perovskites

NASA Astrophysics Data System (ADS)

Liu, X. C.; Han, J. H.; Zhao, H. F.; Yan, H. C.; Shi, Y.; Jin, M. X.; Liu, C. L.; Ding, D. J.

2018-05-01

Excited-state charge-carrier dynamics governs the performance of organometal trihalide perovskites (OTPs) and is strongly influenced by the crystal structure. Characterizing the excited-state charge-carrier dynamics in OTPs under high pressure is imperative for providing crucial insights into structure-property relations. Here, we conduct in situ high-pressure femtosecond transient absorption spectroscopy experiments to study the excited-state carrier dynamics of CH3NH3PbBr3 (MAPbBr3) under hydrostatic pressure. The results indicate that compression is an effective approach to modulate the carrier dynamics of MAPbBr3. Across each pressure-induced phase, carrier relaxation, phonon scattering, and Auger recombination present different pressure-dependent properties under compression. Responsiveness is attributed to the pressure-induced variation in the lattice structure, which also changes the electronic band structure. Specifically, simultaneous prolongation of carrier relaxation and Auger recombination is achieved in the ambient phase, which is very valuable for excess energy harvesting. Our discussion provides clues for optimizing the photovoltaic performance of OTPs.

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

High-pressure polymorphism of As2S3 and new AsS2 modification with layered structure

NASA Astrophysics Data System (ADS)

Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Katayama, Y.; Kulikova, L. F.; Lityagina, L. V.; Nikolaev, N. A.

2014-01-01

At normal pressure, the As2S3 compound is the most stable equilibrium modification with unique layered structure. The possibility of high-pressure polymorphism of this substance remains questionable. Our research showed that the As2S3 substance was metastable under pressures P > 6 GPa decomposing into two high-pressure phases: As2S3 → AsS2 + AsS. New AsS2 phase can be conserved in the single crystalline form in metastable state at room pressure up to its melting temperature (470 K). This modification has the layered structure with P1211 monoclinic symmetry group; the unit-cell values are a = 7.916(2) Å, b = 9.937(2) Å, c = 7.118(1) Å, β = 106.41° ( Z = 8, density 3.44 g/cm3). Along with the recently studied AsS high-pressure modification, the new AsS2 phase suggests that high pressure polymorphism is a very powerful tool to create new layered-structure phases with "wrong" stoichiometry.

Radon entry into basements: Approach, experimental structures, and instrumentation of the small structures research project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fisk, W.J.; Modera, M.P.; Sextro, R.G.

1992-02-01

We describe the experimental approach, structures, and instrumentation of a research project on radon generation and transport in soil and entry into basements. The overall approach is to construct small precisely-fabricated basements in areas of different geology and climate, to control the pressures and ventilation rates in the structures, and to monitor radon concentrations and other relevant parameters over a period of one year or more. Two nearly air-tight structures have been constructed at the first site. The floor of each structure contains adjustable-width slots that serve as the only significant pathway for advective entry of radon. A layer ofmore » gravel underlays the floor of one structure; otherwise they are identical. The structures are instrumented for continuous or periodic monitoring of soil, structural, and meteorological parameters that affect radon entry. The pressure difference that drives advective radon entry can be maintained constant or varied over time. Soil gas and radon entry rates and associated parameters, such as soil gas pressures and radon concentrations, have been monitored for a range of steady-state and time-varying pressure differences between the interior of the structure and the soil. Examples of the experimentally-measured pressure and permeability fields in the soil around a structure are presented and discussed.« less

First-principles study of high-pressure structural phase transitions of magnesium

NASA Astrophysics Data System (ADS)

Liu, Qiuxiang; Fan, Changzeng; Zhang, Ruijun

2009-06-01

The structural phase transitions for the hcp, bcc, dhcp, and fcc of magnesium at hydrostatic pressures larger than about 200 GPa at zero temperature are studied by first-principles total energy calculations. The plane-wave basis pseudopotential method has been adopted, in which the generalized gradient approximation implanted in the CASTEP code is employed. By comparing the enthalpy differences of the hcp structure with other three structures under different pressures, it can be seen that when the pressure becomes higher than about 65, 130, and 190 GPa, the bcc, dhcp, and fcc structures become more stable relative to the hcp structure, respectively. Due to the lowest enthalpy value of the bcc structure above 65 GPa, it can be deduced that magnesium may transform to the bcc structure from the ground state hcp structure around 65 GPa, but no further phase transitions occur without additionally applying high temperature. In addition, the equation of state of magnesium is calculated, indicating that bcc structure is the softest phase.

High-pressure phases of Mg2Si from first principles

NASA Astrophysics Data System (ADS)

Huan, Tran Doan; Tuoc, Vu Ngoc; Le, Nam Ba; Minh, Nguyen Viet; Woods, Lilia M.

2016-03-01

First-principles calculations are presented to resolve the possible pressure-dependent phases of Mg2Si . Although previous reports show that Mg2Si is characterized by the cubic antifluorite F m 3 ¯m structure at low pressures, the situation at higher pressures is less clear with many contradicting results. Here we utilize several methods to examine the stability, electron, phonon, and transport properties of this material as a function of pressure and temperature. We find that Mg2Si is thermodynamically stable at low and high pressures. Between 6 and 24 GPa, Mg2Si can transform into Mg9Si5 , a defected compound, and vice versa, without energy cost. Perhaps this result is related to the aforementioned inconsistency in the structures reported for Mg2Si within this pressure range. Focusing solely on Mg2Si , we find a new monoclinic C 2 /m structure of Mg2Si , which is stable at high pressures within thermodynamical considerations. The calculated electrical conductivity and Seebeck coefficient taking into account results from the electronic structure calculations help us understand better how transport can be affected in this material by modulating pressure and temperature.

Pressure-induced phase transition in GaN nanocrystals

NASA Astrophysics Data System (ADS)

Cui, Q.; Pan, Y.; Zhang, W.; Wang, X.; Zhang, J.; Cui, T.; Xie, Y.; Liu, J.; Zou, G.

2002-11-01

High-pressure in situ energy-dispersive x-ray diffraction experiments on GaN nanocrystals with 50 nm diameter have been carried out using a synchrotron x-ray source and a diamond-anvil cell up to about 79 GPa at room temperature. A pressure-induced first-order structural phase transition from the wurtzite-type structure to the rock-salt-type structure starts at about 48.8 GPa. The rock-salt-type phase persists to the highest pressure in our experimental range.

[Effects of dynamic high-pressure microfluidization on the structure of waxy rice starch].

PubMed

Tu, Zong-Cai; Zhu, Xiu-Mei; Chen, Gang; Wang, Hui; Zhang, Bo; Huang, Xiao-Qin; Li, Zhi

2010-03-01

The effects of dynamic ultra high-pressure microfluidization on the structure of waxy rice starch solutions (6%) were analyzed using SEM, UV-Vis spectra, polarized light microscopy, and X-ray diffraction spectra. The results showed that: SEM graphs demonstrated that the crystal structure of waxy rice starch under different pressure treatment was destroyed with different degrees and impacted into flake up to 160 MPa; from the ultraviolet-visible spectrum we know the reduction in the blue iodine value and the decrease in the amylopectin content, which illustrated that the structure of waxy rice starch was fractured; polarized microscopic images showed that the polarization crosses of starch molecules became misty with the pressure increasing, and most of starch molecules lost polarization cross when the pressure reached 160 MPa; X-ray diffraction spectra indicated that relative crystallinity began to decline at 120 MPa with pressure treatment, and the decreased amplitude was slightly lower.

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory

NASA Astrophysics Data System (ADS)

Nath Gupta, Satyendra; Singh, Anjali; Pal, Koushik; Muthu, D. V. S.; Shekhar, C.; Elghazali, Moaz A.; Naumov, Pavel G.; Medvedev, Sergey A.; Felser, C.; Waghmare, U. V.; Sood, A. K.

2018-05-01

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at GPa for NbAs and GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Highly responsive ground state of PbTaSe 2 : Structural phase transition and evolution of superconductivity under pressure

DOE PAGES

Kaluarachchi, Udhara S.; Deng, Yuhang; Besser, Matthew F.; ...

2017-06-09

Transport and magnetic studies of PbTaSe 2 under pressure suggest the existence of two superconducting phases with the low temperature phase boundary at ~ 0.25 GPa that is defined by a very sharp, first order, phase transition. The first order phase transition line can be followed via pressure dependent resistivity measurements, and is found to be near 0.12 GPa near room temperature. Transmission electron microscopy and x-ray diffraction at elevated temperatures confirm that this first order phase transition is structural and occurs at ambient pressure near ~ 425 K. The new, high temperature/high pressure phase has a similar crystal structuremore » and slightly lower unit cell volume relative to the ambient pressure, room temperature structure. Based on first-principles calculations this structure is suggested to be obtained by shifting the Pb atoms from the 1 a to 1 e Wyckoff position without changing the positions of Ta and Se atoms. PbTaSe 2 has an exceptionally pressure sensitive, structural phase transition with Δ T s / Δ P ≈ -1400 K/GPa near room temperature, and ≈ -1700 K/GPa near 4 K. This first order transition causes a ~ 1 K (~ 25 % ) steplike decrease in T c as pressure is increased through 0.25 GPa.« less

Structural properties of pressure-induced structural phase transition of Si-doped GaAs by angular-dispersive X-ray diffraction

NASA Astrophysics Data System (ADS)

Lin, Kung-Liang; Lin, Chih-Ming; Lin, Yu-Sheng; Jian, Sheng-Rui; Liao, Yen-Fa; Chuang, Yu-Chun; Wang, Chuan-Sheng; Juang, Jenh-Yih

2016-02-01

Pressure-induced phase transitions in n-type silicon-doped gallium arsenide (GaAs:Si ) at ambient temperature were investigated by using angular-dispersive X-ray diffraction (ADXRD) under high pressure up to around 18.6 (1) GPa, with a 4:1 (in volume ratio) methanol-ethanol mixture as the pressure-transmitting medium. In situ ADXRD measurements revealed that n-type GaAs:Si starts to transform from zinc- blende structure to an orthorhombic structure [GaAs-II phase], space group Pmm2, at 16.4 (1) GPa. In contrast to previous studies of pure GaAs under pressure, our results show no evidence of structural transition to Fmmm or Cmcm phase. The fitting of volume compression data to the third-order Birch-Murnaghan equation of state yielded that the zero-pressure isothermal bulk moduli and the first-pressure derivatives were 75 (3) GPa and 6.4 (9) for the B3 phase, respectively. After decompressing to the ambient pressure, the GaAs:Si appears to revert to the B3 phase completely. By fitting to the empirical relations, the Knoop microhardness numbers are between H PK = 6.21 and H A = 5.85, respectively, which are substantially smaller than the values of 7-7.5 for pure GaAs reported previously. A discontinuous drop in the pressure-dependent lattice parameter, N- N distances, and V/ V 0 was observed at a pressure of 11.5 (1) GPa, which was tentatively attributed to the pressure-induced dislocation activities in the crystal grown by vertical gradient freeze method.

Pressure effects on the structure, kinetic, and thermodynamic properties of heat-induced aggregation of protein studied by FT-IR spectroscopy

NASA Astrophysics Data System (ADS)

Taniguchi, Y.; Okuno, A.; Kato, M.

2010-03-01

Pressure can retrain the heat-induced aggregation and dissociate the heat-induced aggregates. We observed the aggregation-preventing pressure effect and the aggregates-dissociating pressure effect to characterize the heat-induced aggregation of equine serum albumin (ESA) by FT-IR spectroscopy. The results suggest the α-helical structure collapses at the beginning of heat-induced aggregation through the swollen structure, and then the rearrangement of structure to the intermolecular β-sheet takes place through partially unfolded structure. We determined the activation volume for the heat-induced aggregation (ΔV# = +93 ml/mol) and the partial molar volume difference between native state and heat-induced aggregates (ΔV=+32 ml/mol). This positive partial molar volume difference suggests that the heat-induced aggregates have larger internal voids than the native structure. Moreover, the positive volume change implies that the formation of the intermolecular β-sheet is unfavorable under high pressure.

Study on the Ag Nanowire/PDMS Pressure Sensors with Three-Layer and Back-to-Back Structures

NASA Astrophysics Data System (ADS)

Wu, Jianhao; Lan, Qiuming; Yang, Weijia; He, Xin; Yue, Yunting; Jiang, Jiayi; Jiang, Tinghui

2018-01-01

Ag nanowire (NW)/polydimethylsiloxane (PDMS) pressure sensors with the three-layer and back-to-back structures were fabricated by a coating-peeling method. The bending and pressing responses of the sensors were comparably investigated. The results reveal that two kinds of pressure sensors show similar response linearity in the bending test with a bending angle of 0-180°. However, the response sensitivity of the three-layer structured pressure sensor is superior to that of the back-to-back structural one, which exhibits that the relationship between the capacitance value (Y) and the bending angle (X) is: Y = 0.01244X + 2.9763. On the contrary, in the pressing test, the response sensitivity of the back-to-back structural sensor is better than that of the three-layer structural one. The relationship between capacitance value (Y) and the number of paper clips (pressure, X2) is Y = 0.09241X2 + 88.03597.

Influence of hydrostatic pressure on the built-in electric field in ZnO/ZnMgO quantum wells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teisseyre, Henryk, E-mail: teiss@ifpan.edu.pl; Institute of High Pressure, Polish Academy of Sciences, Sokołowska 29/37, 01-142 Warsaw; Kaminska, Agata

We used high hydrostatic pressure to perform photoluminescence measurements on polar ZnO/ZnMgO quantum well structures. Our structure oriented along the c-direction (polar direction) was grown by plasma-assisted molecular beam epitaxy on a-plane sapphire. Due to the intrinsic electric field, which exists in polar wurtzite structure at ambient pressure, we observed a red shift of the emission related to the quantum-confined Stark effect. In the high hydrostatic pressure experiment, we observed a strong decrease of the quantum well pressure coefficients with increased thickness of the quantum wells. Generally, a narrower quantum well gave a higher pressure coefficient, closer to the band-gapmore » pressure coefficient of bulk material 20 meV/GPa for ZnO, while for wider quantum wells it is much lower. We observed a pressure coefficient of 19.4 meV/GPa for a 1.5 nm quantum well, while for an 8 nm quantum well the pressure coefficient was equal to 8.9 meV/GPa only. This is explained by taking into account the pressure-induced increase of the strain in our structure. The strain was calculated taking in to account that in-plane strain is not equal (due to fact that we used a-plane sapphire as a substrate) and the potential distribution in the structure was calculated self-consistently. The pressure induced increase of the built-in electric field is the same for all thicknesses of quantum wells, but becomes more pronounced for thicker quantum wells due to the quantum confined Stark effect lowering the pressure coefficients.« less

Decoupling analysis and socioeconomic drivers of environmental pressure in China.

PubMed

Liang, Sai; Liu, Zhu; Crawford-Brown, Douglas; Wang, Yafei; Xu, Ming

2014-01-21

China's unprecedented change offers a unique opportunity for uncovering relationships between economic growth and environmental pressure. Here we show the trajectories of China's environmental pressure and reveal underlying socioeconomic drivers during 1992-2010. Mining and manufacturing industries are the main contributors to increasing environmental pressure from the producer perspective. Changes in urban household consumption, fixed capital formation, and exports are the main drivers from the consumer perspective. While absolute decoupling is not realized, China has in general achieved relative decoupling between economic growth and environmental pressure. China's decoupling performance has four distinguishable periods, closely aligning with nation-wide major policy adjustments, which indicates significant impact of China's national socioeconomic policies on its environmental pressure. Material intensity change is the main contributor to the mitigation of environmental pressure, except for ammonia nitrogen, solid wastes, aquatic Cu, and aquatic Zn. Production structure change is the largest contributor to mitigate ammonia nitrogen emissions, and final demand structure change is the largest contributor to mitigate emissions of solid wastes, aquatic Cu, and aquatic Zn. We observe materialization trends for China's production structure and final demand structure during 2002-2007. Environmental sustainability can only be achieved by timely technology innovation and changes of production structure and consumption pattern.

High-pressure protein crystallography of hen egg-white lysozyme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yamada, Hiroyuki; Nagae, Takayuki; Watanabe, Nobuhisa, E-mail: nobuhisa@nagoya-u.jp

The crystal structure of hen egg-white lysozyme (HEWL) was analyzed under pressures of up to 950 MPa. The high pressure modified the conformation of the molecule and induced a novel phase transition in the tetragonal crystal of HEWL. Crystal structures of hen egg-white lysozyme (HEWL) determined under pressures ranging from ambient pressure to 950 MPa are presented. From 0.1 to 710 MPa, the molecular and internal cavity volumes are monotonically compressed. However, from 710 to 890 MPa the internal cavity volume remains almost constant. Moreover, as the pressure increases to 950 MPa, the tetragonal crystal of HEWL undergoes a phasemore » transition from P4{sub 3}2{sub 1}2 to P4{sub 3}. Under high pressure, the crystal structure of the enzyme undergoes several local and global changes accompanied by changes in hydration structure. For example, water molecules penetrate into an internal cavity neighbouring the active site and induce an alternate conformation of one of the catalytic residues, Glu35. These phenomena have not been detected by conventional X-ray crystal structure analysis and might play an important role in the catalytic activity of HEWL.« less

High pressure hydrogen stabilised by quantum nuclear motion

NASA Astrophysics Data System (ADS)

Needs, Richard; Monserrat, Bartomeu; Pickard, Chris

Hydrogen under extreme pressures is of fundamental interest, as it might exhibit exotic physical phenomena, and of practical interest, as it is a major component of many astrophysical objects. Structure searches have been successful at identifying promising candidates for the known phases of high pressure hydrogen. However, these searches have so far been restricted to the location of minima of the potential energy landscape. In this talk, we will describe a new structure searching method, ``saddle-point ab initio random structure searching'' (sp-AIRSS), that allows us to identify structures associated with saddle points of the potential energy landscape. Using sp-AIRSS, we find two new high-pressure hydrogen structures that exhibit a harmonic dynamical instability, but quantum and thermal anharmonic motion render them dynamically stable. These structures are formed by mixed layers of strongly and softly bound hydrogen molecules, and become thermodynamically competitive at the highest pressures reached in experiment. The experimental implications of these new structures will also be discussed. BM is supported by Robinson College, Cambridge, and the Cambridge Philosophical Society. RJN and CJP are supported by the Engineering and Physical Sciences Research Council (EPSRC) of the UK.

Effects of pressure on morphology and structure of bio-char from pressurized entrained-flow pyrolysis of microalgae.

PubMed

Maliutina, Kristina; Tahmasebi, Arash; Yu, Jianglong

2018-06-01

The present dataset describes the entrained-flow pyrolysis of Microalgae Chlorella vulgaris and the results obtained during bio-char characterization. The dataset includes a brief explanation of the experimental procedure, experimental conditions and the influence of pyrolysis conditions on bio-chars morphology and carbon structure. The data show an increase in sphericity and surface smoothness of bio-chars at higher pressures and temperatures. Data confirmed that the swelling ratio of bio-chars increased with pressure up to 2.0 MPa. Consequently, changes in carbon structure of bio-chars were investigated using Raman spectroscopy. The data showed the increase in carbon order of chars at elevated pressures. Changes in the chemical structure of bio-char as a function of pyrolysis conditions were investigated using FTIR analysis.

Pressure induced structural phase transition from NaCl-type (B1) to CsCl-type (B2) structure in sodium chloride

NASA Astrophysics Data System (ADS)

Jain, Aayushi; Dixit, R. C.

2018-05-01

Pressure induced structural phase transition of NaCl-type (B1) to CsCl-type (B2) structure in Sodium Chloride NaCl are presented. An effective interionic interaction potential (EIOP) with long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge is reported here. The reckon value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are compatible as compared with reported data. The variations of elastic constants and their combinations with pressure follow ordered behavior. The present approach has also succeeded in predicting the Born and relative stability criteria.

Coexistence of a metastable double hcp phase in bcc-fcc structure transition of Te under high pressure

NASA Astrophysics Data System (ADS)

Akahama, Yuichi; Okawa, Naoki; Sugimoto, Toshiyuki; Fujihisa, Hiroshi; Hirao, Naoshisa; Ohishi, Yasuo

2018-02-01

The structural phase transitions of tellurium (Te) are investigated at pressures of up to 330 GPa at 298 K using an X-ray powder diffraction technique. In the experiments, it was found that the high-pressure bcc phase (Te-V) transitioned to the fcc phase (Te-VI) at 99 GPa, although a double hcp phase (dhcp) coexisted with the fcc phase. As the pressure was increased and decreased, the dhcp phase vanished at 255 and 100 GPa, respectively. These results suggest that the dhcp phase is metastable at 298 K and the structure of the highest-pressure phase of Te is fcc. The present results provide important information regarding the high-pressure behavior of group-16 elements.

Structural and electronic properties of high pressure phases of lead chalcogenides

NASA Astrophysics Data System (ADS)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity. Variation in synthesis conditions gives rise to a need for analysis of structural and thermoelectric properties of these materials at different pressures. In addition to the NaCl structure at ambient conditions, lead chalcogenides have a dynamic orthorhombic (Pnma) intermediate phase and a higher pressure yet stable CsCl phase. By altering the lattice constant, we simulate the application of external pressure; this has notable effects on ground state total energy, band gap, and structural phase. Using the General Gradient Approximation (GGA) in Density Functional Theory (DFT), we calculate the phase transition pressures by finding the differences in enthalpy from total energy calculations. For each phase, elastic constants, bulk modulus, shear modulus, Young's modulus, and hardness are calculated, using two different approaches. In addition to structural properties, we analyze the band structure and density of states at varying pressures, paying special note to thermoelectric implications.

Structural transformations and disordering in zirconolite (CaZrTi2O7) at high pressure.

PubMed

Salamat, Ashkan; McMillan, Paul F; Firth, Steven; Woodhead, Katherine; Hector, Andrew L; Garbarino, Gaston; Stennett, Martin C; Hyatt, Neil C

2013-02-04

There is interest in identifying novel materials for use in radioactive waste applications and studying their behavior under high pressure conditions. The mineral zirconolite (CaZrTi(2)O(7)) exists naturally in trace amounts in diamond-bearing deep-seated metamorphic/igneous environments, and it is also identified as a potential ceramic phase for radionuclide sequestration. However, it has been shown to undergo radiation-induced metamictization resulting in amorphous forms. In this study we probed the high pressure structural properties of this pyrochlore-like structure to study its phase transformations and possible amorphization behavior. Combined synchrotron X-ray diffraction and Raman spectroscopy studies reveal a series of high pressure phase transformations. Starting from the ambient pressure monoclinic structure, an intermediate phase with P2(1)/m symmetry is produced above 15.6 GPa via a first order transformation resulting in a wide coexistence range. Upon compression to above 56 GPa a disordered metastable phase III with a cotunnite-related structure appears that is recoverable to ambient conditions. We examine the similarity between the zirconolite behavior and the structural evolution of analogous pyrochlore systems under pressure.

Negative-pressure polymorphs made by heterostructural alloying

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siol, Sebastian; Holder, Aaron; Steffes, James

The ability of a material to adopt multiple structures, known as polymorphism, is a fascinating natural phenomenon. Various polymorphs with unusual properties are routinely synthesized by compression under positive pressure. However, changing a material's structure by applying tension under negative pressure is much more difficult. We show how negative-pressure polymorphs can be synthesized by mixing materials with different crystal structures - a general approach that should be applicable to many materials. Theoretical calculations suggest that it costs less energy to mix low-density structures than high-density structures, due to less competition for space between the atoms. Proof-of-concept experiments confirm that mixingmore » two different high-density forms of MnSe and MnTe stabilizes a Mn(Se,Te) alloy with a low-density wurtzite structure. This Mn(Se,Te) negative-pressure polymorph has 2x to 4x lower electron effective mass compared to MnSe and MnTe parent compounds and has a piezoelectric response that none of the parent compounds have. Lastly, this example shows how heterostructural alloying can lead to negative-pressure polymorphs with useful properties - materials that are otherwise nearly impossible to make.« less

Negative-pressure polymorphs made by heterostructural alloying

DOE PAGES

Siol, Sebastian; Holder, Aaron; Steffes, James; ...

2018-04-20

The ability of a material to adopt multiple structures, known as polymorphism, is a fascinating natural phenomenon. Various polymorphs with unusual properties are routinely synthesized by compression under positive pressure. However, changing a material's structure by applying tension under negative pressure is much more difficult. We show how negative-pressure polymorphs can be synthesized by mixing materials with different crystal structures - a general approach that should be applicable to many materials. Theoretical calculations suggest that it costs less energy to mix low-density structures than high-density structures, due to less competition for space between the atoms. Proof-of-concept experiments confirm that mixingmore » two different high-density forms of MnSe and MnTe stabilizes a Mn(Se,Te) alloy with a low-density wurtzite structure. This Mn(Se,Te) negative-pressure polymorph has 2x to 4x lower electron effective mass compared to MnSe and MnTe parent compounds and has a piezoelectric response that none of the parent compounds have. Lastly, this example shows how heterostructural alloying can lead to negative-pressure polymorphs with useful properties - materials that are otherwise nearly impossible to make.« less

Modulated structure and molecular dissociation of solid chlorine at high pressures

NASA Astrophysics Data System (ADS)

Li, Peifang; Gao, Guoying; Ma, Yanming

2012-08-01

Among diatomic molecular halogen solids, high pressure structures of solid chlorine (Cl2) remain elusive and least studied. We here report first-principles structural search on solid Cl2 at high pressures through our developed particle-swarm optimization algorithm. We successfully reproduced the known molecular Cmca phase (phase I) at low pressure and found that it remains stable up to a high pressure 142 GPa. At 150 GPa, our structural searches identified several energetically competitive, structurally similar, and modulated structures. Analysis of the structural results and their similarity with those in solid Br2 and I2, it was suggested that solid Cl2 adopts an incommensurate modulated structure with a modulation wave close to 2/7 in a narrow pressure range 142-157 GPa. Eventually, our simulations at >157 GPa were able to predict the molecular dissociation of solid Cl2 into monatomic phases having body centered orthorhombic (bco) and face-centered cubic (fcc) structures, respectively. One unique monatomic structural feature of solid Cl2 is the absence of intermediate body centered tetragonal (bct) structure during the bco → fcc transition, which however has been observed or theoretically predicted in solid Br2 and I2. Electron-phonon coupling calculations revealed that solid Cl2 becomes superconductors within bco and fcc phases possessing a highest superconducting temperature of 13.03 K at 380 GPa. We further probed the molecular Cmca → incommensurate phase transition mechanism and found that the softening of the Ag vibrational (rotational) Raman mode in the Cmca phase might be the driving force to initiate the transition.

Structural considerations in design of lightweight glass-fiber composite pressure vessels

NASA Technical Reports Server (NTRS)

Faddoul, J. R.

1973-01-01

The development of structurally efficient, metal-lined, glass-fiber composite pressure vessels. Both the current state-of-the-art and current problems are discussed along with fracture mechanics considerations for the metal liner. The design concepts used for metal-lined, glass-fiber, composite pressure vessels are described and the structural characteristics of the composite designs are compared with each other and with homogeneous metal pressure vessels. Specific design techniques and available design data are identified. Results of a current program to evaluate flaw growth and fracture characteristics of the metal liners are reviewed and the impact of these results on composite pressure vessel designs is discussed.

New trends in chemistry and materials science in extremely tight space

DOE PAGES

Song, Yang; Manaa, M. Riad

2012-01-26

Pressure plays a critical role in regulating the structures and properties of materials. Since Percy Bridgeman was recognized by the 1946 Nobel Prize in Physics for his contribution in high-pressure physics, high-pressure research has remained an interdisciplinary scientific frontier with many extraordinary breakthroughs. Over the past decade or so, in particular, high-pressure chemistry and materials research has undergone major advances with the discovery of numerous exotic structures and properties. Furthermore, brand new classes of inorganic materials of unusual stoichiometries and crystal structures, which have a wide range of optical, mechanical, electronic and magnetic properties, have been produced at high pressures.

New trends in chemistry and materials science in extremely tight space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Yang; Manaa, M. Riad

Pressure plays a critical role in regulating the structures and properties of materials. Since Percy Bridgeman was recognized by the 1946 Nobel Prize in Physics for his contribution in high-pressure physics, high-pressure research has remained an interdisciplinary scientific frontier with many extraordinary breakthroughs. Over the past decade or so, in particular, high-pressure chemistry and materials research has undergone major advances with the discovery of numerous exotic structures and properties. Furthermore, brand new classes of inorganic materials of unusual stoichiometries and crystal structures, which have a wide range of optical, mechanical, electronic and magnetic properties, have been produced at high pressures.

Pressure effects on structural, electronic, elastic and lattice dynamical properties of XSi2 (X = Cr, Mo, W) from first principles

NASA Astrophysics Data System (ADS)

Zhu, Haiyan; Shi, Liwei; Li, Shuaiqi; Zhang, Shaobo; Xia, Wangsuo

2018-04-01

First-principles calculations have been performed to study the structure, elastic and lattice dynamical properties of C40 XSi2 (X=Cr, Mo, W) under hydrostatic pressure. The obtained structural parameters are in line with existing experimental and theoretical data. The evolutions of fundamental bandgap energies, elastic moduli, IR absorption spectra with pressure have been investigated in detail. Our results indicate that the energy gaps of XSi2 (X=Cr, Mo, W) show different trends as the pressure increases. Larger BH/GH ratio and Poisson’s ratio are achieved with pressure, suggesting an improved ductility for XSi2 (X=Cr, Mo, W). Moreover, a large elastic anisotropy under pressure is exhibited in Young’s anisotropic factors. The infrared-active phonon frequencies exhibit substantial blueshifts under pressure.

Structural phase transitions in GaAs to 108 GPa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weir, S.T.; Vohra, Y.K.; Vanderborgh, C.A.

1989-01-15

The III-V compound GaAs was studied using energy-dispersive x-ray diffraction with a synchro- tron source up to a pressure of 108 GPa. When the pressure was increased to 16.6 GPa, the GaAs sample transformed from the zinc-blende structure to an orthorhombic structure (GaAs(II)), space group Pmm2, consisting of a primitive orthorhombic lattice with a basis of (0,0,0) and (0,(1/2,..cap alpha..), where ..cap alpha.. = 0.35. Upon a further increase of pressure to 24 +- 1 GPa, GaAs(II) transformed to another orthorhombic structure (GaAs(III)), space group Imm2, consisting of a body-centered orthorhombic lattice with a basis of (0,0,0) and (0, (1/2,..delta..),more » where ..delta.. is 0.425 at 28.1 GPa. With increasing pressure, ..delta.. approached (1/2 and the GaAs(III) structure gradually assumed the symmetry of the simple hexagonal structure. The transition to the simple hexagonal structure (GaAs(IV)) was completed in the vicinity of 60--80 GPa. The structure remains simple hexagonal up to at least 108 GPa, the highest pressure reached in this study.« less

Biobased extreme pressure additives: Structure-property considerations

USDA-ARS?s Scientific Manuscript database

Extreme pressure additives are widely used in lubricant formulations for engine oils, hydraulic fluids, gear oils, metalworking fluids, and many others. Extreme pressure additives contain selected elements such as sulfur, phosphorus, and halogens in their structures. These elements, under extreme tr...

Pressure effect on the Raman and photoluminescence spectra of Eu3+-doped Na2Ti6O13 nanorods

NASA Astrophysics Data System (ADS)

Zeng, Q. G.; Yang, G. T.; Chen, F.; Luo, J. Y.; Zhang, Z. M.; Leung, C. W.; Ding, Z. J.; Sheng, Y. Q.

2013-12-01

Eu3+-doped Na2Ti6O13 (Na2Ti6O13:Eu) nanorods with diameters of 30 nm and lengths 400 nm were synthesized by hydrothermal and heat treatment methods. Raman spectra at ambient conditions indicated a pure monoclinic phase (space group C2/m) of the nanorods. The relations between structural and optical properties of Na2Ti6O13:Eu nanorods under high pressures were obtained by photoluminescence and Raman spectra. Two structural transition points at 1.39 and 15.48 GPa were observed when the samples were pressurized. The first transition point was attributed to the crystalline structural distortion. The later transition point was the result of pressure-induced amorphization, and the high-density amorphous (HDA) phase formed after 15.48 GPa was structurally related to the monoclinic baddeleyite structured TiO2 (P21/c). However, the site symmetry of the local environment around the Eu3+ ions in Na2Ti6O13 increased with the rising pressure. These above results indicate the occurrence of short-range order for the local asymmetry around the Eu3+ ions and long-range disorder for the crystalline structure of Na2Ti6O13:Eu nanorods by applying pressure. After releasing the pressure from 22.74 GPa, the HDA phase is transformed to low-density amorphous form, which is attributed to be structurally related to the α-PbO2-type TiO2.

Negative-pressure polymorphs made by heterostructural alloying

PubMed Central

Perkins, John D.

2018-01-01

The ability of a material to adopt multiple structures, known as polymorphism, is a fascinating natural phenomenon. Various polymorphs with unusual properties are routinely synthesized by compression under positive pressure. However, changing a material’s structure by applying tension under negative pressure is much more difficult. We show how negative-pressure polymorphs can be synthesized by mixing materials with different crystal structures—a general approach that should be applicable to many materials. Theoretical calculations suggest that it costs less energy to mix low-density structures than high-density structures, due to less competition for space between the atoms. Proof-of-concept experiments confirm that mixing two different high-density forms of MnSe and MnTe stabilizes a Mn(Se,Te) alloy with a low-density wurtzite structure. This Mn(Se,Te) negative-pressure polymorph has 2× to 4× lower electron effective mass compared to MnSe and MnTe parent compounds and has a piezoelectric response that none of the parent compounds have. This example shows how heterostructural alloying can lead to negative-pressure polymorphs with useful properties—materials that are otherwise nearly impossible to make. PMID:29725620

New structural phase obtained by exerting high pressure on (Br2)n@AFI composite material

NASA Astrophysics Data System (ADS)

Yao, Zhen; Lv, Jia-Yin; Liu, Bo; Liu, Bing-Bing; Yang, Bai

2018-06-01

In this paper, we present a theoretical study on the high-pressure behaviors of a (Br2)n@AlPO4-5 (AFI) peapod structure. The influence of the encapsulated Br2 molecule on the structural deformation of AFI crystal is analyzed using the volume-pressure function. The bonding process of the linearly arrayed Br2 molecule transferring to the bromine atomic chain is analyzed by the electron density distribution. A new high-pressure phase with P2 point group symmetry is obtained as the pressure increases to 34 GPa. In addition, electron density difference calculations are used to study the systematic charge transformation. Further analysis indicates that the encapsulated Br2 molecules can significantly modify the electronic structure of the AFI crystal. The band gap of the (Br2)n@AFI decreases with pressure and closes at 9 GPa. Moreover, the calculated bulk modulus and electronic properties indicate that the new structural phase is metallic with a high hardness, providing a new strategy for exploring novel nanomaterials.

A (1)H-NMR study on the effect of high pressures on beta-lactoglobulin.

PubMed

Belloque, J; López-Fandiño, R; Smith, G M

2000-09-01

1H NMR was used to study the effect of high pressure on changes in the structure of beta-lactoglobulin (beta-Lg), particularly the strongly bonded regions, the "core". beta-Lg was exposed to pressures ranging from 100 to 400 MPa at neutral pH. After depressurization and acidification to pH 2.0, (1)H NMR spectra were taken. Pressure-induced unfolding was studied by deuterium exchange. Refolding was also evaluated. Our results showed that the core was unaltered at 100 MPa but increased its conformational flexibility at >/=200 MPa. Even though the core was highly flexible at 400 MPa, its structure was found to be identical to the native structure after equilibration back to atmospheric pressure. It is suggested that pressure-induced aggregates are formed by beta-Lg molecules maintaining most of their structure, and the intermolecular -SS- bonds, formed by -SH/-SS- exchange reaction, are likely to involve C(66)-C(160) rather than C(106)-C(119). In addition, the beta-Lg variants A and B could be distinguished in a (1)H NMR spectrum from a solution made with the AB mixed variant, by the differences in chemical shifts of M(107) and C(106); structural implications are discussed. Under pressure, the core of beta-Lg A seemed to unfold faster than that of beta-LgB. The structural recovery of the core was full for both variants.

Statistical study of phase relationships between magnetic and plasma thermal pressures in the near-earth magnetosphere using the THEMIS satellites

NASA Astrophysics Data System (ADS)

Nishi, K.; Kazuo, S.

2017-12-01

The auroral finger-like structures appear in the equatorward part of the auroral oval in the diffuse auroral region, and contribute to the auroral fragmentation into patches during substorm recovery phase. In our previous presentations, we reported the first conjugate observation of auroral finger-like structures using the THEMIS GBO cameras and the THEMIS satellites, which was located at a radial distance of 9 Re in the dawnside plasma sheet. In this conjugate event, we found anti-phase fluctuation of plasma pressure and magnetic pressure with a time scale of 5-20 min in the plasma sheet. This observational fact is consistent with the idea that the finger-like structures are caused by a pressure-driven instability in the balance of plasma and magnetic pressures in the magnetosphere. Then we also searched simultaneous observation events of auroral finger-like structures with the RBSP satellites which have an apogee of 5.8 Re in the inner magnetosphere. Contrary to the first result, the observed variation of plasma and magnetic pressures do not show systematic phase relationship. In order to investigate these phase relationships between plasma and magnetic pressures in the magnetosphere, we statistically analyzed these pressure data using the THEMIS-E satellite for one year in 2011. In the preliminary analysis of pressure variation spectra, we found that out of phase relationship between magnetic and plasma pressures occupied 40 % of the entire period of study. In the presentation, we will discuss these results in the context of relationships between the pressure fluctuations and the magnetospheric instabilities that can cause auroral finger-like structures.

Calculating far-field radiated sound pressure levels from NASTRAN output

NASA Technical Reports Server (NTRS)

Lipman, R. R.

1986-01-01

FAFRAP is a computer program which calculates far field radiated sound pressure levels from quantities computed by a NASTRAN direct frequency response analysis of an arbitrarily shaped structure. Fluid loading on the structure can be computed directly by NASTRAN or an added-mass approximation to fluid loading on the structure can be used. Output from FAFRAP includes tables of radiated sound pressure levels and several types of graphic output. FAFRAP results for monopole and dipole sources compare closely with an explicit calculation of the radiated sound pressure level for those sources.

Development of an earth pressure model for design of earth retaining structures in piedmont soil.

DOT National Transportation Integrated Search

2008-10-01

Anecdotal evidence suggests that earth pressure in Piedmont residual soils is typically over estimated. Such estimates of earth pressure impact the design of earth retaining structures used on highway projects. Thus, the development of an appropriate...

Protein Denaturation on p-T Axes--Thermodynamics and Analysis.

PubMed

Smeller, László

2015-01-01

Proteins are essential players in the vast majority of molecular level life processes. Since their structure is in most cases substantial for their correct function, study of their structural changes attracted great interest in the past decades. The three dimensional structure of proteins is influenced by several factors including temperature, pH, presence of chaotropic and cosmotropic agents, or presence of denaturants. Although pressure is an equally important thermodynamic parameter as temperature, pressure studies are considerably less frequent in the literature, probably due to the technical difficulties associated to the pressure studies. Although the first steps in the high-pressure protein study have been done 100 years ago with Bridgman's ground breaking work, the field was silent until the modern spectroscopic techniques allowed the characterization of the protein structural changes, while the protein was under pressure. Recently a number of proteins were studied under pressure, and complete pressure-temperature phase diagrams were determined for several of them. This review summarizes the thermodynamic background of the typical elliptic p-T phase diagram, its limitations and the possible reasons for deviations of the experimental diagrams from the theoretical one. Finally we show some examples of experimentally determined pressure-temperature phase diagrams.

Static internal pressure capacity of Hanford Single-Shell Waste Tanks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Julyk, L.J.

1994-07-19

Underground single-shell waste storage tanks located at the Hanford Site in Richland, Washington, generate gaseous mixtures that could be ignited, challenging the structural integrity of the tanks. The structural capacity of the single-shell tanks to internal pressure is estimated through nonlinear finite-element structural analyses of the reinforced concrete tank. To determine their internal pressure capacity, designs for both the million-gallon and the half-million-gallon tank are evaluated on the basis of gross structural instability.

Pressure-induced structural transformations in lanthanide titanates: La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, F.X., E-mail: zhangfx@umich.ed; Wang, J.W.; Lang, M.

The structure of orthorhombic rare earth titanates of La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5}, where Ti cations are in five-fold coordination with oxygen, has been studied at high pressures by X-ray diffraction (XRD), Raman scattering measurements, and quantum mechanical calculations. Both XRD and Raman results indicated two pressure-induced phase transitions during the process. An orthorhombic super cell (axbx2c) formed at a pressure between 6 and 10 GPa, and then transformed to a hexagonal high-pressure phase accompanied by partial decomposition. The hexagonal high-pressure phase is quenchable. Detailed structural analysis indicated that the five-coordinated TiO{sub 5} polyhedra remain during the formationmore » of super cell, but the orthorhombic-to-hexagonal phase transition at high pressures is a reconstructive process, and the five-fold Ti-O coordination increased to more than 6. This phase transition sequence was verified by quantum mechanical calculations. - Graphical abstract: At high pressures, La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5} transform from the orthorhombic phase to an axbx2c superlattice of the orthorhombic structure and then to a hexagonal high-pressure phase. Display Omitted« less

Structure and dynamics of water confined in a graphene nanochannel under gigapascal high pressure: dependence of friction on pressure and confinement.

PubMed

Yang, Lei; Guo, Yanjie; Diao, Dongfeng

2017-05-31

Recently, water flow confined in nanochannels has become an interesting topic due to its unique properties and potential applications in nanofluidic devices. The trapped water is predicted to experience high pressure in the gigapascal regime. Theoretical and experimental studies have reported various novel structures of the confined water under high pressure. However, the role of this high pressure on the dynamic properties of water has not been elucidated to date. In the present study, the structure evolution and interfacial friction behavior of water constrained in a graphene nanochannel were investigated via molecular dynamics simulations. Transitions of the confined water to different ice phases at room temperature were observed in the presence of lateral pressure at the gigapascal level. The friction coefficient at the water/graphene interface was found to be dependent on the lateral pressure and nanochannel height. Further theoretical analyses indicate that the pressure dependence of friction is related to the pressure-induced change in the structure of water and the confinement dependence results from the variation in the water/graphene interaction energy barrier. These findings provide a basic understanding of the dynamics of the nanoconfined water, which is crucial in both fundamental and applied science.

Lithium amide (LiNH2) under pressure.

PubMed

Prasad, Dasari L V K; Ashcroft, N W; Hoffmann, Roald

2012-10-11

Static high pressure lithium amide (LiNH(2)) crystal structures are predicted using evolutionary structure search methodologies and intuitive approaches. In the process, we explore the relationship of the structure and properties of solid LiNH(2) to its molecular monomer and dimer, as well as its valence-isoelectronic crystalline phases of methane, water, and ammonia all under pressure. A NaNH(2) (Fddd) structure type is found to be competitive for the ground state of LiNH(2) above 6 GPa with the P = 1 atm I4[overline] phase. Three novel phases emerge at 11 (P4[overline]2(1)m), 13 (P4(2)/ncm), and 46 GPa (P2(1)2(1)2(1)), still containing molecular amide anions, which begin to form N-H···N hydrogen bonds. The P2(1)2(1)2(1) phase remains stable over a wide pressure range. This phase and another Pmc2(1) structure found at 280 GPa have infinite ···(H)N···H···N(H)···H polymeric zigzag chains comprising symmetric N···H···N hydrogen bonds with one NH bond kept out of the chain, an interesting general feature found in many of our high pressure (>280 GPa) LiNH(2) structures, with analogies in high pressure H(2)O-ices. All the predicted low enthalpy LiNH(2) phases are calculated to be enthalpically stable with respect to their elements but resist metallization with increasing pressure up to several TPa. The possibility of Li sublattice melting in the intermediate pressure range structures is raised.

Iron silicides at pressures of the Earth's inner core

NASA Astrophysics Data System (ADS)

Zhang, Feiwu; Oganov, Artem R.

2010-01-01

The Earth's core is expected to contain around 10 wt % light elements (S, Si, O, possibly C, H, etc.) alloyed with Fe and Ni. Very little is known about these alloys at pressures and temperatures of the core. Here, using the evolutionary crystal structure prediction methodology, we investigate Fe-Si compounds at pressures of up to 400 GPa, i.e. covering the pressure range of the Earth's core. Evolutionary simulations correctly find that at atmospheric pressure the known non-trivial structure with P213 symmetry is stable, while at pressures above 20 GPa the CsCl-type structure is stable. We show that among the possible Fe silicides (Fe3Si, Fe2Si, Fe5Si3, FeSi, FeSi2 and FeSi3) only FeSi with CsCl-type structure is thermodynamically stable at core pressures, while the other silicides are unstable to decomposition into Fe + FeSi or FeSi + Si. This is consistent with previous works and suggests that Si impurities contribute to stabilization of the body-centered cubic phase of Fe in the inner core.

The phase diagram of water at negative pressures: virtual ices.

PubMed

Conde, M M; Vega, C; Tribello, G A; Slater, B

2009-07-21

The phase diagram of water at negative pressures as obtained from computer simulations for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with lower densities than ice Ih, so-called virtual ices, were considered as possible candidates to occupy the negative pressure region of the phase diagram of water. In particular the empty hydrate structures sI, sII, and sH and another, recently proposed, low-density ice structure. The relative stabilities of these structures at 0 K was determined using empirical water potentials and density functional theory calculations. By performing free energy calculations and Gibbs-Duhem integration the phase diagram of TIP4P/2005 was determined at negative pressures. The empty hydrates sII and sH appear to be the stable solid phases of water at negative pressures. The phase boundary between ice Ih and sII clathrate occurs at moderate negative pressures, while at large negative pressures sH becomes the most stable phase. This behavior is in reasonable agreement with what is observed in density functional theory calculations.

X-ray diffraction and spectroscopy study of nano-Eu 2O 3 structural transformation under high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Zhenhai; Wang, Qinglin; Ma, Yanzhang

Nanoscale materials exhibit properties that are quite distinct from those of bulk materials because of their size restricted nature. Here, we investigated the high-pressure structural stability of cubic (C-type) nano-Eu2O3 using in situ synchrotron X-ray diffraction (XRD), Raman and luminescence spectroscopy, and impedance spectra techniques. Our high-pressure XRD experimental results revealed a pressure-induced structural phase transition in nano-Eu2O3 from the C-type phase (space group: Ia-3) to a hexagonal phase (A-type, space group: P-3m1). Our reported transition pressure (9.3 GPa) in nano-Eu2O3 is higher than that of the corresponding bulk-Eu2O3 (5.0 GPa), which is contrary to the preceding reported experimental result.more » After pressure release, the A-type phase of Eu2O3 transforms into a new monoclinic phase (B-type, space group: C2/m). Compared with bulk-Eu2O3, C-type and A-type nano-Eu2O3 exhibits a larger bulk modulus. Our Raman and luminescence findings and XRD data provide consistent evidence of a pressure-induced structural phase transition in nano-Eu2O3. To our knowledge, we have performed the first high-pressure impedance spectra investigation on nano-Eu2O3 to examine the effect of the structural phase transition on its transport properties. We propose that the resistance inflection exhibited at ~12 GPa results from the phase boundary between the C-type and A-type phases. Besides, we summarized and discussed the structural evolution process by the phase diagram of lanthanide sesquioxides (Ln2O3) under high pressure.« less

Pressure profiles in detonation cells with rectangular and diagonal structures

NASA Astrophysics Data System (ADS)

Hanana, M.; Lefebvre, M. H.

Experimental results presented in this work enable us to classify the three-dimensional structure of the detonation into two fundamental types: a rectangular structure and a diagonal structure. The rectangular structure is well documented in the literature and consists of orthogonal waves travelling independently from each another. The soot record in this case shows the classical diamond detonation cell exhibiting `slapping waves'. The experiments indicate that the diagonal structure is a structure with the triple point intersections moving along the diagonal line of the tube cross section. The axes of the transverse waves are canted at 45 degrees to the wall, accounting for the lack of slapping waves. It is possible to reproduce these diagonal structures by appropriately controlling the experimental ignition procedure. The characteristics of the diagonal structure show some similarities with detonation structure in round tube. Pressure measurements recorded along the central axis of the cellular structure show a series of pressure peaks, depending on the type of structure and the position inside the detonation cell. Pressure profiles measured for the whole length of the two types of detonation cells show that the intensity of the shock front is higher and the length of the detonation cell is shorter for the diagonal structures.

A study of tantalum pentoxide Ta 2O 5 structures up to 28 GPa

DOE PAGES

Stavrou, Elissaios; Zaug, Joseph M.; Bastea, Sorin; ...

2017-05-02

In this study, tantalum pentoxide Ta 2O 5 with the orthorhombic L-Ta 2O 5 structure has been experimentally studied up to 28.3 GPa (at ambient temperature) using synchrotron angle-dispersive powder X-ray diffraction (XRD). The ambient pressure phase remains stable up to 25 GPa where with increased pressure a crystalline to amorphous phase transition occurs. A detailed equation of state (EOS), including pressure dependent lattice parameters, is reported. The results of this study were compared with a previous high-pressure XRD study by Li et al. A clear discrepancy between the ambient-pressure crystal structures and, consequently, the reported EOSs between the twomore » studies was revealed. Finally, he origin of this discrepancy is attributed to two different crystal structures used to index the XRD patterns.« less

Influence of hydrogen on the stability of iron phases under pressure

NASA Astrophysics Data System (ADS)

Skorodumova, N. V.; Ahuja, R.; Johansson, B.

2004-04-01

The influence of hydrogen presence on the stability of iron phases (bcc, hcp, dhcp, fcc, simple cubic) in a wide pressure interval at 0 K has been studied by the first-principles projector augmented-wave (PAW) method. Hydrogen is shown to occupy different interstitial lattice positions depending on the type of structure and pressure. An introduction of hydrogen impurities (˜6 at. %) leads to a stabilization of the close-packed iron structures, shifting the calculated pressure of the bcc-hcp transition from ˜9 GPa for pure iron to 7 GPa for Fe (6 at. % H). This tendency is further enhanced in the iron hydride structures. The iron hydrides in the close-packed structures (hcp, dhcp, fcc) are essentially degenerate in energy and found to be most stable in the whole pressure range.

Structural Integrity of Gas-Filled Composite Overwrapped Pressure Vessels Subjected to Orbital Debris Impact

NASA Astrophysics Data System (ADS)

Telichev, Igor; Cherniaev, Aleksandr

Gas-filled pressure vessels are extensively used in spacecraft onboard systems. During operation on the orbit they exposed to the space debris environment. Due to high energies they contain, pressure vessels have been recognized as the most critical spacecraft components requiring protection from orbital debris impact. Major type of pressurized containers currently used in spacecraft onboard systems is composite overwrapped pressure vessels (COPVs) manufactured by filament winding. In the present work we analyze the structural integrity of vessels of this kind in case of orbital debris impact at velocities ranging from 2 to 10 km/s. Influence of such parameters as projectile energy, shielding standoff, internal pressure and filament winding pattern on COPVs structural integrity has been investigated by means of numerical and physical experiments.

Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study

NASA Astrophysics Data System (ADS)

Xiao, Lingping; Li, Xiaobin; Yang, Xue

2018-05-01

We report first-principles studies the structural, electronic, and optical properties of the Fe2SiO4 fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe2SiO4 fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.

Magnetoimpedance effect in the FeNi/Ti-based multilayered structure: A pressure sensor prototype

NASA Astrophysics Data System (ADS)

Chlenova, A. A.; Melnikov, G. Yu.; Svalov, A. V.; Kurlyandskaya, G. V.

2016-09-01

Magnetically soft [Ti/FeNi]5/Ti/Cu/Ti/[FeNi/Ti]4 multilayered structures were obtained by magnetron sputtering. Based on them sensitive elements have been investigated with focus on the design of the giant magnetoimpedance (MI) pressure sensors. Magnetic properties and MI of fabricated sensitive elements were comparatively analyzed for both multilayers deposited both onto rigid and flexible polymer substrates. Structures on a rigid substrate had the highest MI ratio of 140 %. They showed the sensitivity of 0.70 %/Ba suitable for possible applications in pressure sensing. Structures deposited onto flexible Cyclo Olefin Copolymer substrates had slightly lower sensitivity of 0.55 %/Ba. That structures showing linear dependence of MI ratio in the pressure range of 0 to 360 Ba are promising for microfluidic and biosensor applications.

Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

DOE PAGES

Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; ...

2014-11-07

High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Smtype→ dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GP and a temperaturemore » of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Furthermore, our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.« less

Pressure-induced amorphization of charge ordered spinel AlV{sub 2}O{sub 4} at low temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malavi, Pallavi S., E-mail: malavips@barc.gov.in; Karmakar, S., E-mail: malavips@barc.gov.in; Sharma, S. M.

2014-04-24

Structural properties of charge ordered spinel AlV{sub 2}O{sub 4} have been investigated under high pressure at low temperature (80K) by synchrotron based x-ray diffraction measurements. It is observed that upon increasing pressure the structure becomes progressively disordered due to the distortion of the AlO{sub 4} tetrahedral unit and undergoes amorphization above ∼12 GPa. While releasing pressure, the rhombohedral phase is only partially recovered at a much lower pressure (below 5 GPa). Within the stability of the rhombohedral phase, the distortion in the vanadium heptamer increases monotonically with pressure, suggesting enhanced charge ordering. This result is in sharp contrast with themore » recent observation of pressure-induced frustration in the charge ordered state leading to structural transition to the cubic phase at room temperature [JPCM 25, 292201, 2013].« less

Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.

High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Smtype→ dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GP and a temperaturemore » of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Furthermore, our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.« less

Study of the hydrostatic pressure dependence of the Raman spectrum of W/WS2 fullerene-like nanosphere with core shell structure

NASA Astrophysics Data System (ADS)

Yu, S. D.; Chang, L. X.; Yang, H. B.; Liu, B. B.; Hou, Y. Y.; Wang, L.; Yao, M. G.; Cui, T.; Zou, G. T.

2007-10-01

The structural behavior of a W/WS2 fullerene-like nanosphere with a core-shell structure has been studied in the hydrostatic pressure range from atmospheric pressure to 18 GPa by Raman spectroscopy using a methanol-ethanol-water mixture (16:3:1) as the pressure transmitting medium (PTM). We found that it is interesting that the intensity ratio of the LA+TA mode and the A1g mode changes with increasing pressure. We attribute this change to the shape transformation of an inorganic fullerene-like IF-W/WS2 nanosphere under high hydrostatic pressure. By comparing the Raman spectra of an IF-W/WS2 nanosphere released from high pressure with that of the original one, we found that the change in morphology is reversible. This indicates that the spherical shape of the IF-W/WS2 has excellent behavior in resisting compression.

Flexible, highly sensitive pressure sensor with a wide range based on graphene-silk network structure

NASA Astrophysics Data System (ADS)

Liu, Ying; Tao, Lu-Qi; Wang, Dan-Yang; Zhang, Tian-Yu; Yang, Yi; Ren, Tian-Ling

2017-03-01

In this paper, a flexible, simple-preparation, and low-cost graphene-silk pressure sensor based on soft silk substrate through thermal reduction was demonstrated. Taking silk as the support body, the device had formed a three-dimensional structure with ordered multi-layer structure. Through a simple and low-cost process technology, graphene-silk pressure sensor can achieve the sensitivity value of 0.4 kPa - 1 , and the measurement range can be as high as 140 kPa. Besides, pressure sensor can have a good combination with knitted clothing and textile product. The signal had good reproducibility in response to different pressures. Furthermore, graphene-silk pressure sensor can not only detect pressure higher than 100 kPa, but also can measure weak body signals. The characteristics of high-sensitivity, good repeatability, flexibility, and comfort for skin provide the high possibility to fit on various wearable electronics.

Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

NASA Astrophysics Data System (ADS)

Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; Vohra, Yogesh K.

2014-10-01

High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Sm-type → dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GPa and a temperature of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.

Non-invasive method and apparatus for measuring pressure within a pliable vessel

NASA Technical Reports Server (NTRS)

Shimizu, M. (Inventor)

1983-01-01

A non-invasive method and apparatus is disclosed for measuring pressure within a pliable vessel such as a blood vessel. The blood vessel is clamped by means of a clamping structure having a first portion housing a pressure sensor and a second portion extending over the remote side of the blood vessel for pressing the blood vessel into engagement with the pressure sensing device. The pressure sensing device includes a flat deflectable diaphragm portion arranged to engage a portion of the blood vessel flattened against the diaphragm by means of the clamp structure. In one embodiment, the clamp structure includes first and second semicylindrical members held together by retaining rings. In a second embodiment the clamp structure is of one piece construction having a solid semicylindrical portion and a hollow semicylindrical portion with a longitudinal slot in the follow semicylindrical portion through which a slip the blood vessel. In a third embodiment, an elastic strap is employed for clamping the blood vessel against the pressure sensing device.

High-pressure effects on cooking loss and histological structure of beef muscle

NASA Astrophysics Data System (ADS)

Liu, Anjun; Zhan, Hu; Zheng, Jie; Liu, Dongyue; Jia, Peiqi

2010-12-01

In this study, we investigate the effects of high pressures (up to 600 MPa) applied at room temperature for 10 min on beef cooking loss and structure. The data on cooking loss, pH and protein solubility, as well as the electron microscopy, illustrate the changes in cooking loss and structure with high pressure processing (HPP). There is a significant reduction in cooking loss of beef with HPP. When the beef sample is imposed upon by 300 or 400 MPa, the cooking loss reduction is about 12%. Further, the pH of beef is dramatically increased as the pressure increases, and the pH increases by about 5% when imposed upon by 500 MPa. When a high pressure was applied at room temperature, the structure of the beef tissue apparently changed. Muscle fiber fragments gradually became slender and sarcomeres became lengthened. Our data indicated that high-pressure treatment on beef leads to stretching of the muscle fiber and an increase in the water-holding capacity.

High-pressure phase transitions, amorphization, and crystallization behaviors in Bi2Se3.

PubMed

Zhao, Jinggeng; Liu, Haozhe; Ehm, Lars; Dong, Dawei; Chen, Zhiqiang; Gu, Genda

2013-03-27

The phase transition, amorphization, and crystallization behaviors of the topological insulator bismuth selenide (Bi2Se3) were discovered by performing in situ high-pressure angle-dispersive x-ray diffraction experiments during an increasing, decreasing, and recycling pressure process. In the compression process, Bi2Se3 transforms from the original rhombohedral structure (phase I(A)) to a monoclinic structure (phase II) at about 10.4 GPa, and further to a body-centered tetragonal structure (phase III) at about 24.5 GPa. When releasing pressure to ambient conditions after the complete transformation from phase II to III, Bi2Se3 becomes an amorphous solid (AM). In the relaxation process from this amorphous state, Bi2Se3 starts crystallizing into an orthorhombic structure (phase I(B)) about five hours after releasing the pressure to ambient. A review of the pressure-induced phase transition behaviors of A2B3-type materials composed from the V and VI group elements is presented.

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory.

PubMed

Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Muthu, D V S; Shekhar, C; Elghazali, Moaz A; Naumov, Pavel G; Medvedev, Sergey A; Felser, C; Waghmare, U V; Sood, A K

2018-05-10

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at [Formula: see text] GPa for NbAs and [Formula: see text] GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at [Formula: see text] for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at [Formula: see text] for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Graphene based resonance structure to enhance the optical pressure between two planar surfaces.

PubMed

Hassanzadeh, Abdollah; Azami, Darya

2015-12-28

To enhance the optical pressure on a thin dielectric sample, a resonance structure using graphene layers coated over a metal film on a high index prism sputtered with MgF2 was theoretically analyzed. The number of graphene layers and the thicknesses of metal and MgF2 films were optimized to achieve the highest optical pressure on the sample. Effects of three different types of metals on the optical pressure were investigated numerically. In addition, simulations were carried out for samples with various thicknesses. Our numerical results show that the optical pressure increased by more than five orders of magnitude compared to the conventional metal-film-base resonance structure. The highest optical pressure was obtained for 10 layers of graphene deposited on 29-nm thick Au film and 650 nm thickness of MgF2 at 633nm wavelength, The proposed graphene based resonance structure can open new possibilities for optical tweezers, nanomechnical devices and surface plasmon based sensing and imaging techniques.

High-pressure structural study of MnF 2

DOE PAGES

Stavrou, Elissaios; Yao, Yansun; Goncharov, Alexander F.; ...

2015-02-01

In this study, manganese fluoride (MnF 2) with the tetragonal rutile-type structure has been studied using a synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy in a diamond anvil cell up to 60 GPa at room temperature combined with first-principles density functional calculations. The experimental data reveal two pressure-induced structural phase transitions with the following sequence: rutile → SrI 2 type (3 GPa)→ α–PbCl 2 type (13 GPa). Complete structural information, including interatomic distances, has been determined in the case of MnF 2 including the exact structure of the debated first high-pressure phase. First-principles density functional calculations confirm this phasemore » transition sequence, and the two calculated transition pressures are in excellent agreement with the experiment. Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phases. The results are discussed in line with the possible practical use of rutile-type fluorides in general and specifically MnF 2 as a model compound to reveal the HP structural behavior of rutile-type SiO 2 (Stishovite).« less

Pressure tuning the lattice and optical response of silver sulfide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Zhao, E-mail: zhaozhao@stanford.edu; Wei, Hua; Mao, Wendy L.

2016-06-27

Binary transition metal chalcogenides have attracted increasing attention for their unique structural and electronic properties. High pressure is a powerful tool for tuning the lattice and electronic structure of transition metal chalcogenides away from their pristine states. In this work, we systematically studied the in situ structural and optical behavior of silver sulfide (Ag{sub 2}S) under pressure by synchrotron X-ray diffraction and infrared spectroscopy measurements in a diamond anvil cell. Upon compression, Ag{sub 2}S undergoes structural symmetrization accompanied by a series of structural transitions while the crystallographic inequivalence of the two Ag sites is maintained. Electronically, pressure effectively tunes themore » ambient semiconducting Ag{sub 2}S into a metal at ∼22 GPa. Drude model analysis shows that the optical conductivity evolves significantly, reaching the highest value of 100 Ω{sup −1} cm{sup −1} at ∼40 GPa. Our results highlight the structural and electronic tunability of silver chalcogenides as a function of pressure and suggest the potential of Ag{sub 2}S as a platform for developing optical and opto-electronic applications.« less

Energetic metastable high-pressure phases of CO

NASA Astrophysics Data System (ADS)

Barbee, Troy W., III

1996-03-01

First-row elements present some of the best possibilities for storing chemical energy in metastable structures because of their strong bonding and light mass. Recent calculations have predicted(Mailhiot, Yang, and McMahan, Phys. Rev. B 46), 14419 (1992). that under pressure, molecular nitrogen should undergo a transition to a polymeric structure which should be metastable and energetic at ambient pressure. Because carbon monoxide is isoelectronic to N_2, the phase diagram of CO is quite similar to that of nitrogen. Observations of chemical reactions in solid CO under pressure have been made,(Katz, Schiferl, and Mills, J. Phys. Chem. 88), 3176 (1984). and the products (C_3O_2) have been recovered at ambient pressure. I will present calculations of the high-pressure stability and metastability for several candidate structures for CO at high pressure, as well as the energy stored in the metastable C_3O2 at ambient pressure. This work was performed under the auspices of the U.S. DOE by LLNL under contract No. W--7405--ENG--48.

Mechanical and Thermophysical Properties of Cubic Rock-Salt AlN Under High Pressure

NASA Astrophysics Data System (ADS)

Lebga, Noudjoud; Daoud, Salah; Sun, Xiao-Wei; Bioud, Nadhira; Latreche, Abdelhakim

2018-03-01

Density functional theory, density functional perturbation theory, and the Debye model have been used to investigate the structural, elastic, sound velocity, and thermodynamic properties of AlN with cubic rock-salt structure under high pressure, yielding the equilibrium structural parameters, equation of state, and elastic constants of this interesting material. The isotropic shear modulus, Pugh ratio, and Poisson's ratio were also investigated carefully. In addition, the longitudinal, transverse, and average elastic wave velocities, phonon contribution to the thermal conductivity, and interesting thermodynamic properties were predicted and analyzed in detail. The results demonstrate that the behavior of the elastic wave velocities under increasing hydrostatic pressure explains the hardening of the corresponding phonons. Based on the elastic stability criteria under pressure, it is found that AlN with cubic rock-salt structure is mechanically stable, even at pressures up to 100 GPa. Analysis of the Pugh ratio and Poisson's ratio revealed that AlN with cubic rock-salt structure behaves in brittle manner.

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

PubMed Central

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; Wang, Shibing; Lin, Yu; Zeng, Qiaoshi; Xu, Gang; Liu, Zhenxian; Solanki, G. K.; Patel, K. D.; Cui, Yi; Hwang, Harold Y.; Mao, Wendy L.

2015-01-01

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe2 up to ∼60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides. PMID:26088416

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

DOE PAGES

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; ...

2015-06-19

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe 2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe 2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS 2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSemore » 2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides.« less

Effect of high pressure on the photochemical reaction center from Rhodobacter sphaeroides R26.1.

PubMed Central

Gall, A; Ellervee, A; Bellissent-Funel, M C; Robert, B; Freiberg, A

2001-01-01

High-pressure studies on the photochemical reaction center from the photosynthetic bacterium Rhodobacter sphaeroides, strain R26.1, shows that, up to 0.6 GPa, this carotenoid-less membrane protein does not loose its three-dimensional structure at room temperature. However, as evidenced by Fourier-transform preresonance Raman and electronic absorption spectra, between the atmospheric pressure and 0.2 GPa, the structure of the bacterial reaction center experiences a number of local reorganizations in the binding site of the primary electron donor. Above that value, the apparent compressibility of this membrane protein is inhomogeneous, being most noticeable in proximity to the bacteriopheophytin molecules. In this elevated pressure range, no more structural reorganization of the primary electron donor binding site can be observed. However, its electronic structure becomes dramatically perturbed, and the oscillator strength of its Q(y) electronic transition drops by nearly one order of magnitude. This effect is likely due to very small, pressure-induced changes in its dimeric structure. PMID:11222309

Theoretical analysis of the structural phase transformation from B3 to B1 in BeO under high pressure

NASA Astrophysics Data System (ADS)

Jain, Arvind; Verma, Saligram; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We have performed the phase transformation and elastic properties of BeO at high pressure by formulating effective interionic interaction potential. The elastic constants, including the long-range Coulomb and van der Waals (vdW) interactions and the short-range repulsive interaction of up to second-neighbor ions within the Hafemeister and Flygare approach, are derived. Assuming that both the ions are polarizable, we employed the Slater-Kirkwood variational method to estimate the vdW coefficients, a structural phase transition (Pt) from ZnS structure (B3) to NaCl structure (B1) at 108 GPa has been predicted for BeO. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the theoretical data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

Pressure And Thermal Modeling Of Rocket Launches

NASA Technical Reports Server (NTRS)

Smith, Sheldon D.; Myruski, Brian L.; Farmer, Richard C.; Freeman, Jon A.

1995-01-01

Report presents mathematical model for use in designing rocket-launching stand. Predicts pressure and thermal environment, as well as thermal responses of structures to impinging rocket-exhaust plumes. Enables relatively inexperienced analyst to determine time-varying distributions and absolute levels of pressure and heat loads on structures.

Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

NASA Astrophysics Data System (ADS)

Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.

2018-04-01

The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.

Estimation of Time Dependent Properties from Surface Pressure in Open Cavities

DTIC Science & Technology

2008-02-01

static pressure of the cavity. The stagnation and static pressures are measured separately with Druck Model DPI 145 pressure transducers (with a quoted...interacting with the ZNMF actuator jets, the 2D shape of the vortical structures transform to a 3D shape with spanwise vortical structures. These...Therefore, the pressure gradient in the d direction is dd ° 3d Substituting Equation (5.3) into Equation (5.5) results in ^l = PJk(e^-Re^)/c^ (5.6

Design and Application of a High Sensitivity Piezoresistive Pressure Sensor for Low Pressure Conditions

PubMed Central

Yu, Huiyang; Huang, Jianqiu

2015-01-01

In this paper, a pressure sensor for low pressure detection (0.5 kPa–40 kPa) is proposed. In one structure (No. 1), the silicon membrane is partly etched to form a crossed beam on its top for stress concentration. An aluminum layer is also deposited as part of the beam. Four piezoresistors are fabricated. Two are located at the two ends of the beam. The other two are located at the membrane periphery. Four piezoresistors connect into a Wheatstone bridge. To demonstrate the stress concentrate effect of this structure, two other structures were designed and fabricated. One is a flat membrane structure (No. 2), the other is a structure with the aluminum beam, but without etched silicon (No. 3). The measurement results of these three structures show that the No.1 structure has the highest sensitivity, which is about 3.8 times that of the No. 2 structure and 2.7 times that of the No. 3 structure. They also show that the residual stress in the beam has some backside effect on the sensor performance. PMID:26371001

First-principles study of the structural properties of Ge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, K.J.; Cohen, M.L.

1986-12-15

With the use of an ab initio pseudopotential method, the structural properties of Ge are investigated at normal and high pressures. The pressure-induced structural phase transitions from cubic diamond to ..beta..-Sn, to simple hexagonal (sh), and to double hexagonal close packed (dhcp) are examined. With the possible exception of the dhcp structure, the calculated transition pressures, transition volumes, and axial ratios are in good agreement with experimental results. We find that sh Ge has characteristics similar to those of sh Si; the bonds between hexagonal layers are stronger than intralayer bonds and the transverse phonon modes become soft near themore » transitions from the sh to ..beta..-Sn and the sh to hcp structures. At normal pressures, we compare the crystal energies for the cubic diamond, hexagonal 2H, and hexagonal 4H structures. Because of the similar sp/sup 3/ bonds in these structures, the structural energy differences are less than about 14 meV, and the 2H and 4H phases are metastable with respect to the cubic diamond structure. The equation of state is also presented and compared with experiment.« less

High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.

PubMed

Jaffe, Adam; Lin, Yu; Beavers, Christine M; Voss, Johannes; Mao, Wendy L; Karunadasa, Hemamala I

2016-04-27

We report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX3 (MA = CH3NH3 (+), X = Br(-) or I(-)) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites' precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaque black with compression. Indeed, electronic conductivity measurements of (MA)PbI3 obtained within a diamond-anvil cell show that the material's resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(Br x I1-x )3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors.

High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties

PubMed Central

2016-01-01

We report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX3 (MA = CH3NH3+, X = Br– or I–) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites’ precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaque black with compression. Indeed, electronic conductivity measurements of (MA)PbI3 obtained within a diamond-anvil cell show that the material’s resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(BrxI1–x)3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors. PMID:27163050

High-pressure single-crystal structures of 3D lead-halide hybrid perovskites and pressure effects on their electronic and optical properties

DOE PAGES

Jaffe, Adam; Lin, Yu; Beavers, Christine M.; ...

2016-04-06

Here, we report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX 3 (MA = CH 3NH 3 +, X = Br – or I –) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites’ precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaquemore » black with compression. Indeed, electronic conductivity measurements of (MA)PbI 3 obtained within a diamond-anvil cell show that the material’s resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(Br xI 1–x) 3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors.« less

[Adaptation of a peer pressure scale in French and German: the Peer Pressure Inventory].

PubMed

Baggio, S; Studer, J; Daeppen, J-B; Gmel, G

2013-06-01

Peer pressure is regarded as an important determinant of substance use, sexual behavior and juvenile delinquency. However, few peer pressure scales are validated, especially in French or German. Little is known about the factor structure of such scales or the kind of scale needed: some scales takes into account both peer pressure to do and peer pressure not to do, while others consider only peer pressure to do. The aim of the present study was to adapt French and German versions of the Peer Pressure Inventory, which is one of the most widely used scales in this field. We considered its factor structure and concurrent validity. Five thousand eight hundred and sixty-seven young Swiss men filled in a questionnaire on peer pressure, substance use, and other variables (conformity, involvement) in a cohort study. We identified a four-factor structure, with the three factors of the initial Peer Pressure Inventory (involvement, conformity, misconduct) and adding a new one (relationship with girls). A non-valued scale (from no peer pressure to peer pressure to do only) showed stronger psychometric qualities than a valued scale (from peer pressure not to do to peer pressure to do). Concurrent validity was also good. Each behavior or attitude was significantly associated with peer pressure. Peer pressure seems to be a multidimensional concept. In this study, peer pressure to do showed the strongest influence on participants. Indeed, peer pressure not to do did not add anything useful. Only peer pressure to do affected young Swiss men's behaviors and attitudes and was reliable. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

NASA Astrophysics Data System (ADS)

Jakymiw, Clément; Vočadlo, Lidunka; Dobson, David P.; Bailey, Edward; Thomson, Andrew R.; Brodholt, John P.; Wood, Ian G.; Lindsay-Scott, Alex

2018-04-01

ABF3 compounds have been found to make valuable low-pressure analogues for high-pressure silicate phases that are present in the Earth's deep interior and that may also occur in the interiors of exoplanets. The phase diagrams of two of these materials, KCaF3 and NaMgF3, have been investigated in detail by static ab initio computer simulations based on density functional theory. Six ABF3 polymorphs were considered, as follows: the orthorhombic perovskite structure (GdFeO3-type; space group Pbnm); the orthorhombic CaIrO3 structure ( Cmcm; commonly referred to as the "post-perovskite" structure); the orthorhombic Sb2S3 and La2S3 structures (both Pmcn); the hexagonal structure previously suggested in computer simulations of NaMgF3 ( P63/ mmc); the monoclinic structure found to be intermediate between the perovskite and CaIrO3 structures in CaRhO3 ( P21/ m). Volumetric and axial equations of state of all phases considered are presented. For KCaF3, as expected, the perovskite phase is shown to be the most thermodynamically stable at atmospheric pressure. With increasing pressure, the relative stability of the KCaF3 phases then follows the sequence: perovskite → La2S3 structure → Sb2S3 structure → P63/ mmc structure; the CaIrO3 structure is never the most stable form. Above about 2.6 GPa, however, none of the KCaF3 polymorphs are stable with respect to dissociation into KF and CaF2. The possibility that high-pressure KCaF3 polymorphs might exist metastably at 300 K, or might be stabilised by chemical substitution so as to occur within the standard operating range of a multi-anvil press, is briefly discussed. For NaMgF3, the transitions to the high-pressure phases occur at pressures outside the normal range of a multi-anvil press. Two different sequences of transitions had previously been suggested from computer simulations. With increasing pressure, we find that the relative stability of the NaMgF3 phases follows the sequence: perovskite → CaIrO3 structure → Sb2S3 structure → P63/ mmc structure. However, only the perovskite and CaIrO3 structures are stable with respect to dissociation into NaF and MgF2.

Pressure-induced enhancement in the thermoelectric properties of monolayer and bilayer SnSe2

NASA Astrophysics Data System (ADS)

Zou, Daifeng; Yu, Chuanbin; Li, Yuhao; Ou, Yun; Gao, Yongyi

2018-03-01

The electronic structures of monolayer and bilayer SnSe2 under pressure were investigated by using first-principles calculations including van der Waals interactions. For monolayer SnSe2, the variation of electronic structure under pressure is controlled by pressure-dependent lattice parameters. For bilayer SnSe2, the changes in electronic structure under pressure are dominated by intralayer and interlayer atomic interactions. The n-type thermoelectric properties of monolayer and bilayer SnSe2 under pressure were calculated on the basis of the semi-classical Boltzmann transport theory. It was found that the electrical conductivity of monolayer and bilayer SnSe2 can be enhanced under pressure, and such dependence can be attributed to the pressure-induced changes of the Se-Sn antibonding states in conduction band. Finally, the doping dependence of power factors of n-type monolayer and bilayer SnSe2 at three different pressures were estimated, and the results unveiled that thermoelectric performance of n-type monolayer and bilayer SnSe2 can be improved by applying external pressure. This study benefits to understand the nature of the transport properties for monolayer and bilayer SnSe2 under pressure, and it offers valuable insight for designing high-performance thermoelectric few-layered SnSe2 through strain engineering induced by external pressure.

Pressure-induced enhancement in the thermoelectric properties of monolayer and bilayer SnSe2.

PubMed

Zou, Daifeng; Yu, Chuanbin; Li, Yuhao; Ou, Yun; Gao, Yongyi

2018-03-01

The electronic structures of monolayer and bilayer SnSe 2 under pressure were investigated by using first-principles calculations including van der Waals interactions. For monolayer SnSe 2 , the variation of electronic structure under pressure is controlled by pressure-dependent lattice parameters. For bilayer SnSe 2 , the changes in electronic structure under pressure are dominated by intralayer and interlayer atomic interactions. The n -type thermoelectric properties of monolayer and bilayer SnSe 2 under pressure were calculated on the basis of the semi-classical Boltzmann transport theory. It was found that the electrical conductivity of monolayer and bilayer SnSe 2 can be enhanced under pressure, and such dependence can be attributed to the pressure-induced changes of the Se-Sn antibonding states in conduction band. Finally, the doping dependence of power factors of n -type monolayer and bilayer SnSe 2 at three different pressures were estimated, and the results unveiled that thermoelectric performance of n -type monolayer and bilayer SnSe 2 can be improved by applying external pressure. This study benefits to understand the nature of the transport properties for monolayer and bilayer SnSe 2 under pressure, and it offers valuable insight for designing high-performance thermoelectric few-layered SnSe 2 through strain engineering induced by external pressure.

Structure and stability of hydrous minerals at high pressure

NASA Technical Reports Server (NTRS)

Duffy, T. S.; Fei, Y.; Meade, C.; Hemley, R. J.; Mao, H. K.

1994-01-01

The presence of even small amounts of hydrogen in the Earth's deep interior may have profound effects on mantle melting, rheology, and electrical conductivity. The recent discovery of a large class of high-pressure H-bearing silicates further underscores the potentially important role for hydrous minerals in the Earth's mantle. Hydrogen may also be a significant component of the Earth's core, as has been recently documented by studies of iron hydride at high pressure. In this study, we explore the role of H in crystal structures at high pressure through detailed Raman spectroscopic and x ray diffraction studies of hydrous minerals compressed in diamond anvil cells. Brucite, Mg(OH)2, has a simple structure and serves as an analogue for the more complex hydrous silicates. Over the past five years, this material has been studied at high pressure using shock-compression, powder x ray diffraction, infrared spectroscopy, Raman spectroscopy, and neutron diffraction. In addition, we have recently carried out single-crystal synchrotron x-ray diffraction on Mg(OH)2 and Raman spectroscopy on Mg(OD)2 at elevated pressure. From all these studies, an interesting picture of the crystal chemical behavior of this material at high pressure is beginning to emerge. Some of the primary conclusions are as follows: First, hydrogen bonding is enhanced by the application of pressure. Second, layered minerals which are elastically anisotropic at low pressure may not be so at high pressure. Furthermore, the brucite data place constraints on the effect of hydrogen on seismic velocities and density at very high pressure. Third, the stability of hydrous minerals may be enhanced at high P by subtle structural rearrangements that are difficult to detect using traditional probes and require detailed spectroscopic analyses. Finally, brucite appears to be unique in that it undergoes pressure-induced disordering that is confined solely to the H-containing layers of the structure.

Structural transition and amorphization in compressed α - Sb 2 O 3

DOE PAGES

Zhao, Zhao; Zeng, Qiaoshi; Zhang, Haijun; ...

2015-05-27

Sb₂O₃-based materials are of broad interest in materials science and industry. High-pressure study using diamond anvil cells shows promise in obtaining new crystal and electronic structures different from their pristine states. Here, we conducted in situ angle dispersive synchrotron x-ray-diffraction and Raman spectroscopy experiments on α-Sb₂O₃ up to 50 GPa with neon as the pressure transmitting medium. A first-order structural transition was observed in between 15 and 20 GPa, where the cubic phase I gradually transformed into a layered tetragonal phase II through structural distortion and symmetry breaking. To explain the dramatic changes in sample color and transparency, we performedmore » first-principles calculations to track the evolution of its density of states and electronic structure under pressure. At higher pressure, a sluggish amorphization was observed. Our results highlight the structural connections among the sesquioxides, where the lone electron pair plays an important role in determining the local structures.« less

Reconstructive structural phase transitions in dense Mg

NASA Astrophysics Data System (ADS)

Yao, Yansun; Klug, Dennis D.

2012-07-01

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.

Reconstructive structural phase transitions in dense Mg.

PubMed

Yao, Yansun; Klug, Dennis D

2012-07-04

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.

First-Principles Study of the Structural, Optical, Dynamical and Thermodynamic Properties of BaZnO2 Under Pressure

NASA Astrophysics Data System (ADS)

Wang, Yi-Xian; Hu, Cui-E.; Chen, Yang-Mei; Cheng, Yan; Ji, Guang-Fu

2016-11-01

The structural, optical, dynamical, and thermodynamic properties of BaZnO2 under pressure are studied based on the density functional theory. The calculated structural parameters are consistent with the available experimental data. In the ground state, the electronic band structure and density of states indicate that BaZnO2 is an insulator with a direct gap of 2.2 eV. The Mulliken charges are also analyzed to characterize the bonding property. After the structural relaxation, the optical properties are studied. It is found that the dielectric function of E Vert x and EVert y are isotropic, whereas the EVert x and EVert z are anisotropic. The effect of pressure on the energy-loss function in the ultraviolet region becomes more obvious as the pressure increases. Furthermore, the dynamical properties under different pressures are investigated using the finite displacement method. We find that the P3121 phase of BaZnO2 is dynamically stable under the pressure ranging from 0 GPa to 30 GPa. The phonon dispersion curves, phonon density of states, vibrational modes and atoms that contribute to these vibrations at {{\\varvec{Γ }}} point under different pressures are also reported in this work. Finally, by employing the quasi-harmonic approximation, the thermodynamic properties such as the temperature dependence of the thermal expansion coefficient, specific heat, entropy and Gibbs free energy under different pressures are investigated. It is found that the influences of the temperature on the heat capacity are much more significant than that of the pressure on it.

Circular dichroism and site-directed spin labeling reveal structural and dynamical features of high-pressure states of myoglobin

PubMed Central

Lerch, Michael T.; Horwitz, Joseph; McCoy, John; Hubbell, Wayne L.

2013-01-01

Excited states of proteins may play important roles in function, yet are difficult to study spectroscopically because of their sparse population. High hydrostatic pressure increases the equilibrium population of excited states, enabling their characterization [Akasaka K (2003) Biochemistry 42:10875–85]. High-pressure site-directed spin-labeling EPR (SDSL-EPR) was developed recently to map the site-specific structure and dynamics of excited states populated by pressure. To monitor global secondary structure content by circular dichroism (CD) at high pressure, a modified optical cell using a custom MgF2 window with a reduced aperture is introduced. Here, a combination of SDSL-EPR and CD is used to map reversible structural transitions in holomyoglobin and apomyoglobin (apoMb) as a function of applied pressure up to 2 kbar. CD shows that the high-pressure excited state of apoMb at pH 6 has helical content identical to that of native apoMb, but reversible changes reflecting the appearance of a conformational ensemble are observed by SDSL-EPR, suggesting a helical topology that fluctuates slowly on the EPR time scale. Although the high-pressure state of apoMb at pH 6 has been referred to as a molten globule, the data presented here reveal significant differences from the well-characterized pH 4.1 molten globule of apoMb. Pressure-populated states of both holomyoglobin and apoMb at pH 4.1 have significantly less helical structure, and for the latter, that may correspond to a transient folding intermediate. PMID:24248390

Electronic and structural ground state of heavy alkali metals at high pressure

DOE PAGES

Fabbris, G.; Lim, J.; Veiga, L. S. I.; ...

2015-02-17

Here, alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We investigate the high pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with ab initio theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the oC84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of themore » valence electrons characterized by pseudo-gap formation near the Fermi level and strong spd hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.« less

Design Optimization and Fabrication of a Novel Structural SOI Piezoresistive Pressure Sensor with High Accuracy

PubMed Central

Li, Chuang; Cordovilla, Francisco; Jagdheesh, R.

2018-01-01

This paper presents a novel structural piezoresistive pressure sensor with four-grooved membrane combined with rood beam to measure low pressure. In this investigation, the design, optimization, fabrication, and measurements of the sensor are involved. By analyzing the stress distribution and deflection of sensitive elements using finite element method, a novel structure featuring high concentrated stress profile (HCSP) and locally stiffened membrane (LSM) is built. Curve fittings of the mechanical stress and deflection based on FEM simulation results are performed to establish the relationship between mechanical performance and structure dimension. A combination of FEM and curve fitting method is carried out to determine the structural dimensions. The optimized sensor chip is fabricated on a SOI wafer by traditional MEMS bulk-micromachining and anodic bonding technology. When the applied pressure is 1 psi, the sensor achieves a sensitivity of 30.9 mV/V/psi, a pressure nonlinearity of 0.21% FSS and an accuracy of 0.30%, and thereby the contradiction between sensitivity and linearity is alleviated. In terms of size, accuracy and high temperature characteristic, the proposed sensor is a proper choice for measuring pressure of less than 1 psi. PMID:29393916

B1 to B2 structural phase transition in LiF under pressure

NASA Astrophysics Data System (ADS)

Jain, Aayushi; Dixit, R. C.

2018-05-01

In the last few decades the alkali halides emerged as crystals with useful applications and their high-pressure behaviour is the most intensively studied subject in high-pressure physics/chemistry, material science, and geosciences. Most alkali halides follow the B1 (NaCl-type)→B2 (CsCl-type) phase-transition route under pressure. In the present paper, we have investigated the characteristics of structural phase transition that occurred in Lithium Florid compound under high pressure. The transition pressure of B1-B2 was calculated using an effective interionic interaction potential (EIOP). The changes of the characteristics of crystals like, Gibbs free energy, cohesive energy, volume collapse, and lattice constant are calculated for the B1 and B2 structures. These data were compared with the available experimental and theoretical data.

Ultrafast Dynamic Pressure Sensors Based on Graphene Hybrid Structure.

PubMed

Liu, Shanbiao; Wu, Xing; Zhang, Dongdong; Guo, Congwei; Wang, Peng; Hu, Weida; Li, Xinming; Zhou, Xiaofeng; Xu, Hejun; Luo, Chen; Zhang, Jian; Chu, Junhao

2017-07-19

Mechanical flexible electronic skin has been focused on sensing various physical parameters, such as pressure and temperature. The studies of material design and array-accessible devices are the building blocks of strain sensors for subtle pressure sensing. Here, we report a new and facile preparation of a graphene hybrid structure with an ultrafast dynamic pressure response. Graphene oxide nanosheets are used as a surfactant to prevent graphene restacking in aqueous solution. This graphene hybrid structure exhibits a frequency-independent pressure resistive sensing property. Exceeding natural skin, such pressure sensors, can provide transient responses from static up to 10 000 Hz dynamic frequencies. Integrated by the controlling system, the array-accessible sensors can manipulate a robot arm and self-rectify the temperature of a heating blanket. This may pave a path toward the future application of graphene-based wearable electronics.

Space shuttle solid rocket booster water entry cavity collapse loads

NASA Technical Reports Server (NTRS)

Keefe, R. T.; Rawls, E. A.; Kross, D. A.

1982-01-01

Solid rocket booster cavity collapse flight measurements included external pressures on the motor case and aft skirt, internal motor case pressures, accelerometers located in the forward skirt, mid-body area, and aft skirt, as well as strain gages located on the skin of the motor case. This flight data yielded applied pressure longitudinal and circumferential distributions which compare well with model test predictions. The internal motor case ullage pressure, which is below atmospheric due to the rapid cooling of the hot internal gas, was more severe (lower) than anticipated due to the ullage gas being hotter than predicted. The structural dynamic response characteristics were as expected. Structural ring and wall damage are detailed and are considered to be attributable to the direct application of cavity collapse pressure combined with the structurally destabilizing, low internal motor case pressure.

Band structure and phonon properties of lithium fluoride at high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in; Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat; Joshi, Mitesh

2016-05-23

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

Structural and shear characteristics of adsorbed sodium caseinate and monoglyceride mixed monolayers at the air-water interface.

PubMed

Rodríguez Patino, Juan M; Cejudo Fernández, Marta; Carrera Sánchez, Cecilio; Rodríguez Niño, Ma Rosario

2007-09-01

The structural and shear characteristics of mixed monolayers formed by an adsorbed Na-caseinate film and a spread monoglyceride (monopalmitin or monoolein) on the previously adsorbed protein film have been analyzed. Measurements of the surface pressure (pi)-area (A) isotherm and surface shear viscosity (eta(s)) were obtained at 20 degrees C and at pH 7 in a modified Wilhelmy-type film balance. The structural and shear characteristics of the mixed films depend on the surface pressure and on the composition of the mixed film. At surface pressures lower than the equilibrium surface pressure of Na-caseinate (at pipi(e)(CS) have important repercussions on the shear characteristics of the mixed films.

Space Vehicle Valve System

NASA Technical Reports Server (NTRS)

Kelley, Anthony R. (Inventor); Lindner, Jeffrey L. (Inventor)

2014-01-01

The present invention is a space vehicle valve system which controls the internal pressure of a space vehicle and the flow rate of purged gases at a given internal pressure and aperture site. A plurality of quasi-unique variable dimension peaked valve structures cover the purge apertures on a space vehicle. Interchangeable sheet guards configured to cover valve apertures on the peaked valve structure contain a pressure-activated surface on the inner surface. Sheet guards move outwardly from the peaked valve structure when in structural contact with a purge gas stream flowing through the apertures on the space vehicle. Changing the properties of the sheet guards changes the response of the sheet guards at a given internal pressure, providing control of the flow rate at a given aperture site.

Crystal structure of simple metals at high pressures

NASA Astrophysics Data System (ADS)

Degtyareva, Olga

2010-09-01

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structures found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.

Effects of experimentally measured pressure oscillations on the vibration of a solid rocket motor

NASA Technical Reports Server (NTRS)

Schoenster, J. A.; Pierce, H. B.

1972-01-01

Results are presented of firing a Nike rocket against a backstop for the purpose of obtaining pressure fluctuations in the rocket case and determining their relationship to structural vibrations of the case. Special care was required to obtain these pressure fluctuations because of the much higher static pressure generated in the rocket. Very small pressure fluctuations within the rocket case can cause significant vibration levels. A previously observed high frequency was shown to decrease with time before completely disappearing at about 1 second of burning time. The vibration of the case itself is probably related to the longitudinal structural modes at frequencies below 500 Hz and is dependent on local structural conditions at frequencies above this value.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carlos-Pinedo, C.; Rodríguez-Vargas, I.; Martínez-Orozco, J. C.

In this work we present the results obtained from the calculation of the level structure of a n-type delta-doped well Field Effect Transistor when is subjected to hydrostatic pressure. We study the energy level structure as a function of hydrostatic pressure within the range of 0 to 6 kbar for different Schottky barrier height (SBH). We use an analytical expression for the effect of hydrostatic pressure on the SBH and the pressure dependence of the basic parameters of the system as the effective mass m(P) and the dielectric constant ε(P) of GaAs. We found that due to the effects ofmore » hydrostatic pressure, in addition to electronic level structure alteration, the profile of the differential capacitance per unit area C{sup −2} is affected.« less

Self Assembly of Hard, Space-Filling Polytopes

NASA Astrophysics Data System (ADS)

Schultz, Benjamin; Damasceno, Pablo; Engel, Michael; Glotzer, Sharon

2012-02-01

The thermodynamic behavior of systems of hard particles in the limit of infinite pressure is known to yield the densest possible packing [1,2]. Hard polytopes that tile or fill space in two or three spatial dimensions are guaranteed to obtain packing fractions of unity in the infinite pressure limit. Away from this limit, however, other structures may be possible [3]. We present the results of a simulation study of the thermodynamic self-assembly of hard, space-filling particles from disordered initial conditions. We show that for many polytopes, the infinite pressure structure readily assembles at intermediate pressures and packing fractions significantly less than one; in others, assembly of the infinite pressure structure is foiled by mesophases, jamming and phase separation. Common features of these latter systems are identified and strategies for enhancing assembly of the infinite pressure structure at intermediate pressures through building block modification are discussed.[4pt] [1] P. F. Damasceno, M. Engel, S.C. Glotzer arXiv:1109.1323v1 [cond-mat.soft][0pt] [2] A. Haji-Akbari, M. Engel, S.C. Glotzer arXiv:1106.4765v2 [cond-mat.soft][0pt] [3] U. Agarwal, F.A. Escobedo, Nature Materials 10, 230--235 (2011)

Ab initio study of properties of BaBiO3 at high pressure

NASA Astrophysics Data System (ADS)

Martoňák, Roman; Ceresoli, Davide; Kagayama, Tomoko; Tosatti, Erio

BaBiO3 is a mixed-valence perovskite which escapes metallic state by creating a Bi-O bond disproportionation or CDW pattern, resulting in a Peierls semiconductor with gap of nearly 1 eV at zero pressure. Evolution of structural and electronic properties at high pressure is, however, largely unknown. Pressure, it might be natural to expect, could reduce the bond-disproportionation and bring the system closer to metalicity or even superconductivity. We address this question by ab initio DFT methods based on GGA and hybrid functionals in combination with crystal structure prediction techniques based on genetic algorithms. We analyze the pressure evolution of bond disproportionation as well as other order parameters related to octahedra rotation for various phases in connection with corresponding evolution of the electronic structure. Results indicate that BaBiO3 continues to resist metalization also under pressure, through structural phase transitions which sustain and in fact increase the diversity of length of Bi-O bonds for neighboring Bi ions, in agreement with preliminary high pressure resistivity data. R.M. Slovak Research and Development Agency Contract APVV-15-0496, VEGA project No. 1-0904-15; E.T. ERC MODPHYSFRICT Advanced Grant No. 320796.

Pressure signature and evaluation of hammer pulses during underwater implosion in confining environments.

PubMed

Gupta, Sachin; Matos, Helio; Shukla, Arun; LeBlanc, James M

2016-08-01

The fluid structure interaction phenomenon occurring in confined implosions is investigated using high-speed three-dimensional digital image correlation (DIC) experiments. Aluminum tubular specimens are placed inside a confining cylindrical structure that is partially open to a pressurized environment. These specimens are hydrostatically loaded until they naturally implode. The implosion event is viewed, and recorded, through an acrylic window on the confining structure. The velocities captured through DIC are synchronized with the pressure histories to understand the effects of confining environment on the implosion process. Experiments show that collapse of the implodable volume inside the confining tube leads to strong oscillating water hammer waves. The study also reveals that the increasing collapse pressure leads to faster implosions. Both peak and average structural velocities increase linearly with increasing collapse pressure. The effects of the confining environment are better seen in relatively lower collapse pressure implosion experiments in which a long deceleration phase is observed following the peak velocity until wall contact initiates. Additionally, the behavior of the confining environment can be viewed and understood through classical water hammer theory. A one-degree-of-freedom theoretical model was created to predict the impulse pressure history for the particular problem studied.

Examination of the Atomic Pair Distribution Function (PDF) of SiC Nanocrystals by In-situ High Pressure Diffraction

NASA Technical Reports Server (NTRS)

Grzanka, E.; Stelmakh, S.; Gierlotka, S.; Zhao, Y.; Palosz, B.; Palosz, W.

2003-01-01

Key properties of nanocrystals are determined by their real atomic structure, therefore a reasonable understanding and meaningful interpretation of their properties requires a realistic model of the structure. In this paper we present an evidence of a complex response of the lattice distances to external pressure indicating a presence of a complex structure of Sic nanopowders. The experiments were performed on nanocrystalline Sic subjected to hydrostatic or isostatic pressure using synchrotron and neutron powder diffraction. Elastic properties of the samples were examined based on X-ray diffraction data using a Diamond Anvil Cell (DAC) in HASYLAB at DESY. The dependence'of the lattice parameters and of the Bragg reflections width with pressure exhibits a ha1 nature of the properties (compressibilities) of the powders and indicates a complex structure of the grains. We interpreted tws behaviour as originating from different elastic properties of the grain interior and surface. Analysis of the dependence of individual interatomic distances on pressure was based on in-situ neutron diffraction measurements done with HbD diffractometer at LANSCE in Los Alamos National Laboratory with the Paris-Edinburgh cell under pressures up to 8 GPa (Qmax = 26/A). Interatomic distances were obtained by PDF analysis using the PDFgetN program. We have found that the interatomic distances undergo a complex, non-monotonic changes. Even under substantial pressures a considerable relaxation of the lattice may take place: some interatomic distances increase with an increase in pressure. We relate this phenomenon to: (1), changes of the microstructure of the densified material, in particular breaking of its fractal chain structure and, (2), its complex structure resembling that of a material composed of two phases, each with its distinct elastic properties.

Structural vibration and acoustic radiation of coupled propeller-shafting and submarine hull system due to propeller forces

NASA Astrophysics Data System (ADS)

Qu, Yegao; Su, Jinpeng; Hua, Hongxing; Meng, Guang

2017-08-01

This paper investigates the structural and acoustic responses of a coupled propeller-shafting and submarine pressure hull system under different propeller force excitations. The entire system, which consists of a rigid propeller, a main shaft, two bearings and an orthogonally stiffened pressure hull, is submerged in a heavy fluid. The shaft is elastically connected to the pressure hull by a radial bearing and a thrust bearing. The theoretical model of the structural system is formulated based on a modified variational method, in which the propeller, the main shaft and the bearings are treated as a lumped mass, an elastic beam and spatially distributed spring-damper systems, respectively. The rings and stringers in the pressure hull are modeled as discrete structural elements. The acoustic field generated by the hull is calculated using a spectral Kirchhoff-Helmholtz integral formulation. A strongly coupled structure-acoustic interaction analysis is employed to achieve reasonable solutions for the coupled system. The displacement of the pressure hull and the sound pressure of the fluid are expanded in the form of a double mixed series using Fourier series and Chebyshev orthogonal polynomials, providing a flexible way for the present method to account for the individual contributions of circumferential wave modes to the vibration and acoustic responses of the pressure hull in an analytical manner. The contributions of different circumferential wave modes of the pressure hull to the structural and acoustic responses of the coupled system under axial, transversal and vertical propeller forces are investigated. Computed results are compared with those solutions obtained from the coupled finite element/boundary element method. Effects of the ring and the bearing stiffness on the acoustic responses of the coupled system are discussed.

High pressure behaviour of uranium dicarbide (UC{sub 2}): Ab-initio study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahoo, B. D., E-mail: bdsahoo@barc.gov.in; Mukherjee, D.; Joshi, K. D.

2016-08-28

The structural stability of uranium dicarbide has been examined under hydrostatic compression employing evolutionary structure search algorithm implemented in the universal structure predictor: evolutionary Xtallography (USPEX) code in conjunction with ab-initio electronic band structure calculation method. The ab-initio total energy calculations involved for this purpose have been carried out within both generalized gradient approximations (GGA) and GGA + U approximations. Our calculations under GGA approximation predict the high pressure structural sequence of tetragonal → monoclinic → orthorhombic for this material with transition pressures of ∼8 GPa and 42 GPa, respectively. The same transition sequence is predicted by calculations within GGA + U also with transition pressuresmore » placed at ∼24 GPa and ∼50 GPa, respectively. Further, on the basis of comparison of zero pressure equilibrium volume and equation of state with available experimental data, we find that GGA + U approximation with U = 2.5 eV describes this material better than the simple GGA approximation. The theoretically predicted high pressure structural phase transitions are in disagreement with the only high experimental study by Dancausse et al. [J. Alloys. Compd. 191, 309 (1993)] on this compound which reports a tetragonal to hexagonal phase transition at a pressure of ∼17.6 GPa. Interestingly, during lowest enthalpy structure search using USPEX, we do not see any hexagonal phase to be closer to the predicted monoclinic phase even within 0.2 eV/f. unit. More experiments with varying carbon contents in UC{sub 2} sample are required to resolve this discrepancy. The existence of these high pressure phases predicted by static lattice calculations has been further substantiated by analyzing the elastic and lattice dynamic stability of these structures in the pressure regimes of their structural stability. Additionally, various thermo-physical quantities such as equilibrium volume, bulk modulus, Debye temperature, thermal expansion coefficient, Gruneisen parameter, and heat capacity at ambient conditions have been determined from these calculations and compared with the available experimental data.« less

First-principles study of the structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure

NASA Astrophysics Data System (ADS)

Escamilla, R.; Carvajal, E.; Cruz-Irisson, M.; Romero, M.; Gómez, R.; Marquina, V.; Galván, D. H.; Durán, A.

2016-12-01

The structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure are assessed using first-principles calculations based on the generalized gradient approximation (GGA) proposed by Perdew-Wang (PW91). Our results show that the calculated structural parameters at a pressure of zero GPa are in good agreement with the available experimental data. The effect of high pressures on the lattice constants shows that the compression along the c-axis and along the a-axis are similar. The elastic constants were calculated using the static finite strain technique, and the bulk shear moduli are derived from the ideal polycrystalline aggregate. We find that the elastic constants, elastic modulus and hardness monotonically increase as a function of pressure; consequently, the structure is dynamically stable and tends from brittle to ductile behavior under pressure. The Debye temperature θD increases and the so-called Gru¨ neisen constant γ decreases due to stiffening of the crystal structure. The phonon dispersion curves were obtained using the direct method. Additionally, the internal energy (ΔE), the Helmholtz free energy (ΔF), the entropy (S) and the lattice contribution to the heat capacity Cv were calculated and analyzed with the help of the phonon dispersion curves. The N(EF) and the electron transfer between the B and Mo atoms increase as a function of pressure.

Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na 3OBr and Na 4OI 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Yonggang; Wen, Ting; Park, Changyong

2016-01-14

The structure stability under high pressure and thermal expansion behavior of Na 3OBr and Na 4OI 2, two prototypes of alkali-metal-rich antiperovskites, were investigated by in situ synchrotron X-ray diffraction techniques under high pressure and low temp. Both are soft materials with bulk modulus of 58.6 GPa and 52.0 GPa for Na 3OBr and Na 4OI 2, resp. The cubic Na 3OBr structure and tetragonal Na 4OI 2 with intergrowth K 2NiF 4 structure are stable under high pressure up to 23 GPa. Although being a characteristic layered structure, Na 4OI 2 exhibits nearly isotropic compressibility. Neg. thermal expansion wasmore » obsd. at low temp. range (20-80 K) in both transition-metal-free antiperovskites for the first time. The robust high pressure structure stability was examined. and confirmed by first-principles calculations. among various possible polymorphisms qualitatively. The results provide in-depth understanding of the neg. thermal expansion and robust crystal structure stability of these antiperovskite systems and their potential applications.« less

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-12-01

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

PRSEUS Pressure Cube Test Data and Response

NASA Technical Reports Server (NTRS)

Lovejoy, Andrew E.

2013-01-01

NASA s Environmentally Responsible Aviation (ERA) Program is examining the hybrid wing body (HWB) aircraft, among others, in an effort to increase the fuel efficiency of commercial aircraft. The HWB design combines features of a flying wing with features of conventional transport aircraft, and has the advantage of simultaneously increasing both fuel efficiency and payload. Recent years have seen an increased focus on the structural performance of the HWB. The key structural challenge of a HWB airframe is the ability to create a cost and weight efficient, non-circular, pressurized shell. Conventional round fuselage sections react cabin pressure by hoop tension. However, the structural configuration of the HWB subjects the majority of the structural panels to bi-axial, in-plane loads in addition to the internal cabin pressure, which requires more thorough examination and analysis than conventional transport aircraft components having traditional and less complex load paths. To address this issue, while keeping structural weights low, extensive use of advanced composite materials is made. This report presents the test data and preliminary conclusions for a pressurized cube test article that utilizes Boeing's Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS), and which is part of the building block approach used for HWB development.

Thermal, electronic and ductile properties of lead-chalcogenides under pressure.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-09-01

Fully relativistic pseudo-potential ab-initio calculations have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. PbS, PbSe, PbTe and PbPo undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa, respectively. The elastic properties have also been calculated. The calculations successfully predicted the location of the band gap at L-point of Brillouin zone and the band gap for each material at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalize under pressure. The electronic structures of these materials have been computed in parent as well as in high pressure B2 phase.

Pressure-induced Structural Transformations in LanthanideTitanates: La2TiO5 and Nd2TiO5

DOE Office of Scientific and Technical Information (OSTI.GOV)

F Zhang; J Wang; M Lang

The structure of orthorhombic rare earth titanates of La{sub 2}TiO{sub 5} and Nd{sub 2}TiO{sub 5}, where Ti cations are in five-fold coordination with oxygen, has been studied at high pressures by X-ray diffraction (XRD), Raman scattering measurements, and quantum mechanical calculations. Both XRD and Raman results indicated two pressure-induced phase transitions during the process. An orthorhombic super cell (a x b x 2c) formed at a pressure between 6 and 10 GPa, and then transformed to a hexagonal high-pressure phase accompanied by partial decomposition. The hexagonal high-pressure phase is quenchable. Detailed structural analysis indicated that the five-coordinated TiO{sub 5} polyhedramore » remain during the formation of super cell, but the orthorhombic-to-hexagonal phase transition at high pressures is a reconstructive process, and the five-fold Ti-O coordination increased to more than 6. This phase transition sequence was verified by quantum mechanical calculations.« less

A High Pressure Post-Perovskite Phase Transition in NaMgF3--a MgSiO3 Analog Material

NASA Astrophysics Data System (ADS)

Martin, C.; Liu, H.; Crichton, W.; Parise, J. B.

2005-12-01

Since Murakami et al. (2004) identified a perovskite (pv, Pbnm) to post-perovskite (ppv, Cmcm) structural phase transition in MgSiO3, the transition has been reported to occur in many oxides at ultra-high pressures (>60 GPa). The layered ppv structure is rapidly shaping a better understanding of seismic anisotropy in the controversial D" region of the lower mantle. While the ppv unit cell may be derived from indexing of the powder pattern, the structure adopted at high pressure is experimentally ill-constrained due to compromised powder diffraction statistics typically obtained from small sample volumes at extreme conditions in the diamond anvil cell. NaMgF3, a structural analog material to MgSiO3 pv, exhibits a large compressibility and presents the possibility of reducing the pv-ppv transition pressure, allowing for improved powder statistics from a larger sample volume. In accordance with our previous theoretical and experimental evidence (Liu et al., 2005; Parise et al., 2004), we have observed a phase transition in NaMgF3 during two recent independent high pressure trials utilizing monochromatic x-ray diffraction and in-situ laser heating in the diamond anvil cell at pressures as low as 30 GPa. From our analysis thus far, we have found the unit cell of the high pressure phase cannot be indexed according to pv (Pbnm) or close permutations of ppv (Cmcm) unit cells predicted for NaMgF3 or unit cells observed for ppv MgSiO3 and MgGeO3. In addition, we have precluded a breakdown to high pressure phases of NaF and MgF3 as an explanation for the observed data. Upon pressure release, we observe diffraction peaks from the high pressure phase in the absence of pv NaMgF3, suggesting the high pressure structure is quenchable to ambient conditions. The results of the work in progress will be presented at the meeting.

Career Education and the Marshmallow Principle.

ERIC Educational Resources Information Center

Hoyt, Kenneth B.

The "Marshmallow Principle" introduced in this paper is stated as follows: "External pressure exerted on an organization to change its basic structure will, for as long as that pressure is applied, cause the organization's structure to bend and assume a new shape. Once the pressure is removed, the organization will reassume its original shape.…

Preparation for Testing a Multi-Bay Box Subjected to Combined Loads

NASA Technical Reports Server (NTRS)

Rouse, Marshall; Jegley, Dawn

2015-01-01

The COmbined Loads Test System (COLTS) facility at NASA Langley Research Center provides a test capability to help develop validated structures technologies. The test machine was design to accommodate a range of fuselage structures and wing sections and subject them to both quasistatic and cyclic loading conditions. The COLTS facility is capable of testing fuselage barrels up to 4.6 m in diameter and 13.7 m long with combined mechanical, internal pressure, and thermal loads. The COLTS facility is currently being prepared to conduct a combined mechanical and pressure loading for a multi-bay pressure box to experimentally verify the structural performance of a composite structure which is 9.1 meters long and representative of a section of a hybrid wing body fuselage section in support of the Environmentally Responsible Aviation Project at NASA. This paper describes development of the multi-bay pressure box test using the COLTS facility. The multi-bay test article will be subjected to mechanical loads and internal pressure loads up to design ultimate load. Mechanical and pressure loads will be applied independently in some tests and simultaneously in others.

In-situ high-pressure x-ray diffraction study of zinc ferrite nanoparticles

DOE PAGES

Ferrari, S.; Kumar, R. S.; Grinblat, F.; ...

2016-04-23

We have studied the high-pressure structural behavior of zinc ferrite (ZnFe 2O 4) nanoparticles by powder X-ray diffraction measurements up to 47 GPa. We found that the cubic spinel structure of ZnFe 2O 4 remains up to 33 GPa and a phase transition is induced beyond this pressure. The high-pressure phase is indexed to an orthorhombic CaMn 2O 4-type structure. Upon decompression the low- and high-pressure phases coexist. The compressibility of both structures was also investigated. We have observed that the lattice parameters of the high-pressure phase behave anisotropically upon compression. Further, we predict possible phase transition around 55 GPa.more » For comparison, we also studied the compression behavior of magnetite (Fe 3O 4) nanoparticles by X-ray diffraction up to 23 GPa. Spinel-type ZnFe 2O 4 and Fe 3O 4 nanoparticles have a bulk modulus of 172 (20) GPa and 152 (9) GPa, respectively. Lastly, this indicates that in both cases the nanoparticles do not undergo a Hall-Petch strengthening.« less

In-situ high-pressure x-ray diffraction study of zinc ferrite nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ferrari, S.; Kumar, R. S.; Grinblat, F.

We have studied the high-pressure structural behavior of zinc ferrite (ZnFe 2O 4) nanoparticles by powder X-ray diffraction measurements up to 47 GPa. We found that the cubic spinel structure of ZnFe 2O 4 remains up to 33 GPa and a phase transition is induced beyond this pressure. The high-pressure phase is indexed to an orthorhombic CaMn 2O 4-type structure. Upon decompression the low- and high-pressure phases coexist. The compressibility of both structures was also investigated. We have observed that the lattice parameters of the high-pressure phase behave anisotropically upon compression. Further, we predict possible phase transition around 55 GPa.more » For comparison, we also studied the compression behavior of magnetite (Fe 3O 4) nanoparticles by X-ray diffraction up to 23 GPa. Spinel-type ZnFe 2O 4 and Fe 3O 4 nanoparticles have a bulk modulus of 172 (20) GPa and 152 (9) GPa, respectively. Lastly, this indicates that in both cases the nanoparticles do not undergo a Hall-Petch strengthening.« less

Equation of state and pressure induced amorphization of beta-boron from X-ray measurements up to 100 GPa.

PubMed

Sanz, Delia Nieto; Loubeyre, Paul; Mezouar, Mohamed

2002-12-09

The equation of state of boron has been measured up to 100 GPa by single-crystal x-ray diffraction with helium as the pressure transmitting medium. Rhombohedral beta-boron is the stable structure up to 100 GPa under hydrostatic conditions. Nonhydrostatic stress stabilizes a different rhombohedral structure. At about 100 GPa a pressure-induced amorphization is observed. The amorphous phase can be quenched to ambient pressure. An explanation is proposed based on the different stability under pressure between intraicosahedra and intericosahedra bonds.

High-pressure X-ray diffraction, Raman, and computational studies of MgCl2 up to 1 Mbar: Extensive pressure stability of the β-MgCl2 layered structure.

PubMed

Stavrou, Elissaios; Yao, Yansun; Zaug, Joseph M; Bastea, Sorin; Kalkan, Bora; Konôpková, Zuzana; Kunz, Martin

2016-08-12

Magnesium chloride (MgCl2) with the rhombohedral layered CdCl2-type structure (α-MgCl2) has been studied experimentally using synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy using a diamond-anvil cell up to 100 GPa at room temperature and theoretically using first-principles density functional calculations. The results reveal a pressure-induced second-order structural phase transition to a hexagonal layered CdI2-type structure (β-MgCl2) at 0.7 GPa: the stacking sequence of the Cl anions are altered resulting in a reduction of the c-axis length. Theoretical calculations confirm this phase transition sequence and the calculated transition pressure is in excellent agreement with the experiment. Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phase. According to our experimental results MgCl2 remains in a 2D layered phase up to 100 GPa and further, the 6-fold coordination of Mg cations is retained. Theoretical calculations of relative enthalpy suggest that this extensive pressure stability is due to a low enthalpy of the layered structure ruling out kinetic barrier effects. This observation is unusual, as it contradicts with the general structural behavior of highly compressed AB2 compounds.

High-pressure X-ray diffraction, Raman, and computational studies of MgCl 2 up to 1 Mbar: Extensive pressure stability of the β-MgCl 2 layered structure

DOE PAGES

Stavrou, Elissaios; Yao, Yansun; Zaug, Joseph M.; ...

2016-08-12

We studied magnesium chloride (MgCl 2) with the rhombohedral layered CdCl 2-type structure (α-MgCl 2), experimentally, using synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy using a diamond-anvil cell up to 100 GPa at room temperature and theoretically using first-principles density functional calculations. Our results reveal a pressure-induced second-order structural phase transition to a hexagonal layered CdI 2-type structure (β-MgCl 2) at 0.7 GPa: the stacking sequence of the Cl anions are altered resulting in a reduction of the c-axis length. Theoretical calculations confirm this phase transition sequence and the calculated transition pressure is in excellent agreement with the experiment.more » Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phase. According to our experimental results MgCl 2 remains in a 2D layered phase up to 100 GPa and further, the 6-fold coordination of Mg cations is retained. Theoretical calculations of relative enthalpy suggest that this extensive pressure stability is due to a low enthalpy of the layered structure ruling out kinetic barrier effects. Our observation is unusual, as it contradicts with the general structural behavior of highly compressed AB 2 compounds.« less

Evidence of a Structural Defect in Ice VII and the Side Chain Dependent Response of Small Model Peptides to Increased Pressure

PubMed Central

Scott, J. Nathan; Vanderkooi, Jane M.

2014-01-01

The effect of high pressure on the OH stretch of dilute HOD in D2O was examined using high pressure FTIR. It was found that at pressures directly above the ice VI to ice VII transition, ice VII displays a splitting in the OH absorption indicative of differing hydrogen bonding environments. This result is contrary to published structures of ice VII in which each OH oscillator should experience an identical electronic environment. The anomalous band was found to decrease in absorbance and finally disappear at ~43.0 kbar. In addition, the pressure response of the amide I′ and II′ bands of three small model peptides was examined. Analysis of these bands’ response to increased pressure indicates significant side chain dependence of their structural rearrangement, which may play a role in the composition of full length proteins of barophilic organisms. PMID:21740637

Formation of superconducting platinum hydride under pressure: an ab initio approach

NASA Astrophysics Data System (ADS)

Kim, Duck Young; Scheicher, Ralph; Pickard, Chris; Needs, Richard; Ahuja, Rajeev

2012-02-01

Noble metals such as Pt, Au, or Re are commonly used for electrodes and gaskets in diamond anvil cells for high-pressure research because they are expected to rarely undergo structural transformation and possess simple equation of states. Specifically Pt has been used widely for high-pressure experiments and has been considered to resist hydride formation under pressure. Pressure-induced reactions of metals with hydrogen are in fact quite likely because hydrogen atoms can occupy interstitial positions in the metal lattice, which can lead to unexpected effects in experiments. In our study, PRL 107 117002 (2011), we investigated crystal structures using ab initio random structure searching (AIRSS) and predicted the formation of platinum mono-hydride above 22 GPa and superconductivity Tc was estimated to be 10 -- 25 K above around 80 GPa. Furthermore, we showed that the formation of fcc noble metal hydrides under pressure is common and examined the possibility of superconductivity in these materials.

Atmospheric-pressure plasma activation and surface characterization on polyethylene membrane separator

NASA Astrophysics Data System (ADS)

Tseng, Yu-Chien; Li, Hsiao-Ling; Huang, Chun

2017-01-01

The surface hydrophilic activation of a polyethylene membrane separator was achieved using an atmospheric-pressure plasma jet. The surface of the atmospheric-pressure-plasma-treated membrane separator was found to be highly hydrophilic realized by adjusting the plasma power input. The variations in membrane separator chemical structure were confirmed by Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. Chemical analysis showed newly formed carbonyl-containing groups and high surface concentrations of oxygen-containing species on the atmospheric-pressure-plasma-treated polymeric separator surface. It also showed that surface hydrophilicity primarily increased from the polar component after atmospheric-pressure plasma treatment. The surface and pore structures of the polyethylene membrane separator were examined by scanning electron microscopy, revealing a slight alteration in the pore structure. As a result of the incorporation of polar functionalities by atmospheric-pressure plasma activation, the electrolyte uptake and electrochemical impedance of the atmospheric-pressure-plasma-treated membrane separator improved. The investigational results show that the separator surface can be controlled by atmospheric-pressure plasma surface treatment to tailor the hydrophilicity and enhance the electrochemical performance of lithium ion batteries.

Pressure-induced structural and semiconductor-semiconductor transitions in C o0.5M g0.5C r2O4

NASA Astrophysics Data System (ADS)

Rahman, S.; Saqib, Hajra; Zhang, Jinbo; Errandonea, D.; Menéndez, C.; Cazorla, C.; Samanta, Sudeshna; Li, Xiaodong; Lu, Junling; Wang, Lin

2018-05-01

The effect of pressure on the structural, vibrational, and electronic properties of Mg-doped Cr bearing spinel C o0.5M g0.5C r2O4 was studied up to 55 GPa at room-temperature using x-ray diffraction, Raman spectroscopy, electrical transport measurements, and ab initio calculations. We found that the ambient-pressure phase is cubic (spinel-type, F d 3 ¯m ) and underwent a pressure-induced structural transition to a tetragonal phase (space group I 4 ¯m 2 ) above 28 GPa. The ab initio calculation confirmed this first-order phase transition. The resistivity of the sample decreased at low pressures with the existence of a low-pressure (LP) phase and started to increase with the emergence of a high-pressure (HP) phase. The temperature dependent resistivity experiments at different pressures illustrated the wide band gap semiconducting nature of both the LP and HP phases with different activation energies, suggesting a semiconductor-semiconductor transition at HP. No evidence of chemical decomposition or a semiconductor-metal transition was observed in our studies.

Structural changes induced by lattice-electron interactions: SiO2 stishovite and FeTiO3 ilmenite.

PubMed

Yamanaka, Takamitsu

2005-09-01

The bright source and highly collimated beam of synchrotron radiation offers many advantages for single-crystal structure analysis under non-ambient conditions. The structure changes induced by the lattice-electron interaction under high pressure have been investigated using a diamond anvil pressure cell. The pressure dependence of electron density distributions around atoms is elucidated by a single-crystal diffraction study using deformation electron density analysis and the maximum entropy method. In order to understand the bonding electrons under pressure, diffraction intensity measurements of FeTiO3 ilmenite and gamma-SiO2 stishovite single crystals at high pressures were made using synchrotron radiation. Both diffraction studies describe the electron density distribution including bonding electrons and provide the effective charge of the cations. In both cases the valence electrons are more localized around the cations with increasing pressure. This is consistent with molecular orbital calculations, proving that the bonding electron density becomes smaller with pressure. The thermal displacement parameters of both samples are reduced with increasing pressure.

An Ultrahigh CO2-Loaded Silicalite-1 Zeolite: Structural Stability and Physical Properties at High Pressures and Temperatures.

PubMed

Marqueño, Tomas; Santamaria-Perez, David; Ruiz-Fuertes, Javier; Chuliá-Jordán, Raquel; Jordá, Jose L; Rey, Fernando; McGuire, Chris; Kavner, Abby; MacLeod, Simon; Daisenberger, Dominik; Popescu, Catalin; Rodriguez-Hernandez, Placida; Muñoz, Alfonso

2018-06-04

We report the formation of an ultrahigh CO 2 -loaded pure-SiO 2 silicalite-1 structure at high pressure (0.7 GPa) from the interaction of empty zeolite and fluid CO 2 medium. The CO 2 -filled structure was characterized in situ by means of synchrotron powder X-ray diffraction. Rietveld refinements and Fourier recycling allowed the location of 16 guest carbon dioxide molecules per unit cell within the straight and sinusoidal channels of the porous framework to be analyzed. The complete filling of pores by CO 2 molecules favors structural stability under compression, avoiding pressure-induced amorphization below 20 GPa, and significantly reduces the compressibility of the system compared to that of the parental empty one. The structure of CO 2 -loaded silicalite-1 was also monitored at high pressures and temperatures, and its thermal expansivity was estimated.

Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitin

PubMed Central

Imai, Takashi; Ohyama, Shusaku; Kovalenko, Andriy; Hirata, Fumio

2007-01-01

The partial molar volume (PMV) change associated with the pressure-induced structural transition of ubiquitin is analyzed by the three-dimensional reference interaction site model (3D-RISM) theory of molecular solvation. The theory predicts that the PMV decreases upon the structural transition, which is consistent with the experimental observation. The volume decomposition analysis demonstrates that the PMV reduction is primarily caused by the decrease in the volume of structural voids in the protein, which is partially canceled by the volume expansion due to the hydration effects. It is found from further analysis that the PMV reduction is ascribed substantially to the penetration of water molecules into a specific part of the protein. Based on the thermodynamic relation, this result implies that the water penetration causes the pressure-induced structural transition. It supports the water penetration model of pressure denaturation of proteins proposed earlier. PMID:17660257

Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitin.

PubMed

Imai, Takashi; Ohyama, Shusaku; Kovalenko, Andriy; Hirata, Fumio

2007-09-01

The partial molar volume (PMV) change associated with the pressure-induced structural transition of ubiquitin is analyzed by the three-dimensional reference interaction site model (3D-RISM) theory of molecular solvation. The theory predicts that the PMV decreases upon the structural transition, which is consistent with the experimental observation. The volume decomposition analysis demonstrates that the PMV reduction is primarily caused by the decrease in the volume of structural voids in the protein, which is partially canceled by the volume expansion due to the hydration effects. It is found from further analysis that the PMV reduction is ascribed substantially to the penetration of water molecules into a specific part of the protein. Based on the thermodynamic relation, this result implies that the water penetration causes the pressure-induced structural transition. It supports the water penetration model of pressure denaturation of proteins proposed earlier.

Structural properties and defects of GaN crystals grown at ultra-high pressures: A molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Gao, Tinghong; Li, Yidan; Xie, Quan; Tian, Zean; Chen, Qian; Liang, Yongchao; Ren, Lei; Hu, Xuechen

2018-01-01

The growth of GaN crystals at different pressures was studied by molecular dynamics simulation employing the Stillinger-Weber potential, and their structural properties and defects were characterized using the radial distribution function, the Voronoi polyhedron index method, and a suitable visualization technology. Crystal structures formed at 0, 1, 5, 10, and 20 GPa featured an overwhelming number of <4 0 0 0> Voronoi polyhedra, whereas amorphous structures comprising numerous disordered polyhedra were produced at 50 GPa. During quenching, coherent twin boundaries were easily formed between zinc-blende and wurtzite crystal structures in GaN. Notably, point defects usually appeared at low pressure, whereas dislocations were observed at high pressure, since the simultaneous growth of two crystal grains with different crystal orientations and their boundary expansion was hindered in the latter case, resulting in the formation of a dislocation between these grains.

Models of WO x films growth during pulsed laser deposition at elevated pressures of reactive gas

NASA Astrophysics Data System (ADS)

Gnedovets, A. G.; Fominski, V. Y.; Nevolin, V. N.; Romanov, R. I.; Fominski, D. V.; Soloviev, A. A.

2017-12-01

The films of tungsten oxides were prepared by pulsed laser ablation of W target in a reactive gas atmosphere (air of laboratory humidity). Optical analysis and ion signal measurements for the laser plume allowed to recognise a threshold gas pressure that suppresses the deposition of non-scattered atomic flux from the plume. When the pressure exceeds about 40 Pa, the films grow due to the deposition of species that could be formed in collisions of W atoms with reactive molecules (e.g., O2). Kinetic Monte Carlo method was used for modelling film growth. Comparison of the model structures with the experimentally prepared films has shown that the growth mechanism of ballistic deposition at a pressure of 40 Pa could be changed on the diffusion limited aggregation at a pressure of ~100 Pa. Thus, a cauliflower structure of the film transformed to a web-like structure. For good correlation of experimental and model structures of WO x , a dimension of structural elements in the model should coincide with W-O cluster size.

Pressure effects on band structures in dense lithium

NASA Astrophysics Data System (ADS)

Goto, Naoyuki; Nagara, Hitose

2012-07-01

We studied the change of the band structures in some structures of Li predicted at high pressures, using GGA and GW calculations. The width of the 1s band coming from the 1s electron of Li shows broadening by the pressurization, which is the normal behavior of bands at high pressure. The width of the band just below the Fermi level decreases by the pressurization, which is an opposite behavior to the normal bands. The character of this narrowing band is mostly p-like with a little s-like portion. The band gaps in some structures are really observed even by the GGA calculations. The gaps by the GW calculations increase to about 1.5 times the GGA values. Generally the one-shot GW calculation (diagonal only calculations) gives more reliable values than the GGA, but it may fail to predict band gaps for the case where band dispersion shows complex crossing near the Fermi level. There remains some structures for which GW calculations with off-diagonal elements taken into account are needed to identify the phase to be metallic or semiconducting.

Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure.

PubMed

Yang, Xiao; Li, Huijian; Ahuja, Rajeev; Kang, Taewon; Luo, Wei

2017-06-14

We present the formation possibility for Pd-hydrides and Pd-Rh hydrides system by density functional theory (DFT) in high pressure upto 50 GPa. Calculation confirmed that PdH 2 in face-centered cubic (fcc) structure is not stable under compression that will decomposition to fcc-PdH and H 2 . But it can be formed under high pressure while the palladium is involved in the reaction. We also indicate a probably reason why PdH 2 can not be synthesised in experiment due to PdH is most favourite to be formed in Pd and H 2 environment from ambient to higher pressure. With Rh doped, the Pd-Rh dihydrides are stabilized in fcc structure for 25% and 75% doping and in tetragonal structure for 50% doping, and can be formed from Pd, Rh and H 2 at high pressure. The electronic structural study on fcc type Pd x Rh 1-x H 2 indicates the electronic and structural transition from metallic to semi-metallic as Pd increased from x = 0 to 1.

Ambient Pressure Structural Quantum Critical Point in the Phase Diagram of (CaxSr1-x)3Rh4Sn13

NASA Astrophysics Data System (ADS)

Goh, Swee K.; Tompsett, D. A.; Saines, P. J.; Chang, H. C.; Matsumoto, T.; Imai, M.; Yoshimura, K.; Grosche, F. M.

The quasiskutterudite superconductor Sr3Rh4Sn13 features a pronounced anomaly in electrical resistivity at T* ~ 138 K. The anomaly is caused by a second-order structural transition, which can be tuned to 0 K by applying physical pressure and chemical pressure via the substitution of Ca for Sr. A broad superconducting dome is centered around the structural quantum critical point. Detailed analysis of the tuning parameter dependence of T* as well as insights from lattice dynamics calculations strongly support the existence of a structural quantum critical point at ambient pressure when the fraction of Ca is 0.9 (xc=0.9). This establishes the (CaxSr1-x)3Rh4Sn13 series as an important system for exploring the physics of structural quantum criticality and its interplay with the superconductivity, without the need of applying high pressures. This work was supported by CUHK (Startup Grant, Direct Grant No. 4053071), UGC Hong Kong (ECS/24300214), Trinity College (Cam- bridge), Grants-in-Aid from MEXT (No. 22350029 and 23550152) and Glasstone Bequest (Oxford).

Velocity and pressure fields associated with near-wall turbulence structures

NASA Technical Reports Server (NTRS)

Johansson, Arne V.; Alfredsson, P. Henrik; Kim, John

1990-01-01

Computer generated databases containing velocity and pressure fields in three-dimensional space at a sequence of time-steps, were used for the investigation of near-wall turbulence structures, their space-time evolution, and their associated pressure fields. The main body of the results were obtained from simulation data for turbulent channel flow at a Reynolds number of 180 (based on half-channel height and friction velocity) with a grid of 128 x 129 x and 128 points. The flow was followed over a total time of 141 viscous time units. Spanwise centering of the detected structures was found to be essential in order to obtain a correct magnitude of the associated Reynolds stress contribution. A positive wall-pressure peak is found immediately beneath the center of the structure. The maximum amplitude of the pressure pattern was, however, found in the buffer region at the center of the shear-layer. It was also found that these flow structures often reach a maximum strength in connection with an asymmetric spanwise motion, which motivated the construction of a conditional sampling scheme that preserved this asymmetry.

Reactor for tracking catalyst nanoparticles in liquid at high temperature under a high-pressure gas phase with X-ray absorption spectroscopy.

PubMed

Nguyen, Luan; Tao, Franklin Feng

2018-02-01

Structure of catalyst nanoparticles dispersed in liquid phase at high temperature under gas phase of reactant(s) at higher pressure (≥5 bars) is important for fundamental understanding of catalytic reactions performed on these catalyst nanoparticles. Most structural characterizations of a catalyst performing catalysis in liquid at high temperature under gas phase at high pressure were performed in an ex situ condition in terms of characterizations before or after catalysis since, from technical point of view, access to the catalyst nanoparticles during catalysis in liquid phase at high temperature under high pressure reactant gas is challenging. Here we designed a reactor which allows us to perform structural characterization using X-ray absorption spectroscopy including X-ray absorption near edge structure spectroscopy and extended X-ray absorption fine structure spectroscopy to study catalyst nanoparticles under harsh catalysis conditions in terms of liquid up to 350 °C under gas phase with a pressure up to 50 bars. This reactor remains nanoparticles of a catalyst homogeneously dispersed in liquid during catalysis and X-ray absorption spectroscopy characterization.

Topology optimization of pressure adaptive honeycomb for a morphing flap

NASA Astrophysics Data System (ADS)

Vos, Roelof; Scheepstra, Jan; Barrett, Ron

2011-03-01

The paper begins with a brief historical overview of pressure adaptive materials and structures. By examining avian anatomy, it is seen that pressure-adaptive structures have been used successfully in the Natural world to hold structural positions for extended periods of time and yet allow for dynamic shape changes from one flight state to the next. More modern pneumatic actuators, including FAA certified autopilot servoactuators are frequently used by aircraft around the world. Pneumatic artificial muscles (PAM) show good promise as aircraft actuators, but follow the traditional model of load concentration and distribution commonly found in aircraft. A new system is proposed which leaves distributed loads distributed and manipulates structures through a distributed actuator. By using Pressure Adaptive Honeycomb (PAH), it is shown that large structural deformations in excess of 50% strains can be achieved while maintaining full structural integrity and enabling secondary flight control mechanisms like flaps. The successful implementation of pressure-adaptive honeycomb in the trailing edge of a wing section sparked the motivation for subsequent research into the optimal topology of the pressure adaptive honeycomb within the trailing edge of a morphing flap. As an input for the optimization two known shapes are required: a desired shape in cruise configuration and a desired shape in landing configuration. In addition, the boundary conditions and load cases (including aerodynamic loads and internal pressure loads) should be specified for each condition. Finally, a set of six design variables is specified relating to the honeycomb and upper skin topology of the morphing flap. A finite-element model of the pressure-adaptive honeycomb structure is developed specifically tailored to generate fast but reliable results for a given combination of external loading, input variables, and boundary conditions. Based on two bench tests it is shown that this model correlates well to experimental results. The optimization process finds the skin and honeycomb topology that minimizes the error between the acquired shape and the desired shape in each configuration.

29 CFR 1910.402 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Code or equivalent: ASME (American Society of Mechanical Engineers) Boiler and Pressure Vessel Code... pressure: The pressure at which a pressure containment device would fail structurally. Cylinder: A pressure vessel for the storage of gases. Decompression chamber: A pressure vessel for human occupancy such as a...

29 CFR 1910.402 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Code or equivalent: ASME (American Society of Mechanical Engineers) Boiler and Pressure Vessel Code... pressure: The pressure at which a pressure containment device would fail structurally. Cylinder: A pressure vessel for the storage of gases. Decompression chamber: A pressure vessel for human occupancy such as a...

29 CFR 1910.402 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Code or equivalent: ASME (American Society of Mechanical Engineers) Boiler and Pressure Vessel Code... pressure: The pressure at which a pressure containment device would fail structurally. Cylinder: A pressure vessel for the storage of gases. Decompression chamber: A pressure vessel for human occupancy such as a...

The role of stoichiometric vacancy periodicity in pressure-induced amorphization of the Ga{sub 2}SeTe{sub 2} semiconductor alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdul-Jabbar, N. M.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Kalkan, B.

2014-08-04

We observe that pressure-induced amorphization of Ga{sub 2}SeTe{sub 2} (a III-VI semiconductor) is directly influenced by the periodicity of its intrinsic defect structures. Specimens with periodic and semi-periodic two-dimensional vacancy structures become amorphous around 10–11 GPa in contrast to those with aperiodic structures, which amorphize around 7–8 GPa. The result is an instance of altering material phase-change properties via rearrangement of stoichiometric vacancies as opposed to adjusting their concentrations. Based on our experimental findings, we posit that periodic two-dimensional vacancy structures in Ga{sub 2}SeTe{sub 2} provide an energetically preferred crystal lattice that is less prone to collapse under applied pressure. This ismore » corroborated through first-principles electronic structure calculations, which demonstrate that the energy stability of III-VI structures under hydrostatic pressure is highly dependent on the configuration of intrinsic vacancies.« less

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

PubMed Central

Fratanduono, Dayne E.; Coppari, Federica; Newman, Matthew G.; Duffy, Thomas S.

2018-01-01

The high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as 10 times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ x-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-Si alloy with 7 weight % (wt %) Si adopts the hexagonal close-packed structure over the measured pressure range, whereas Fe-15wt%Si is observed in a body-centered cubic structure. This study represents the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3–Earth mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for these planets. PMID:29707632

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE PAGES

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.; ...

2018-04-25

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

High-pressure phases of Weyl semimetals NbP, NbAs, TaP, and TaAs

NASA Astrophysics Data System (ADS)

Guo, ZhaoPeng; Lu, PengChao; Chen, Tong; Wu, JueFei; Sun, Jian; Xing, DingYu

2018-03-01

In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family (NbP, NbAs, TaP, and TaAs). Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I41 md→ P6¯ m2→ P21/ c→ Pm3¯ m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase P6¯ m2-NbAs, there are coexistingWeyl points and triple degenerate points, similar to those found in high-pressure P6¯ m2-TaAs.

Pressure-decoupled magnetic and structural transitions of the parent compound of iron-based 122 superconductors BaFe2As2

PubMed Central

Wu, J. J.; Lin, Jung-Fu; Wang, X. C.; Liu, Q. Q.; Zhu, J. L.; Xiao, Y. M.; Chow, P.; Jin, Changqing

2013-01-01

The recent discovery of iron ferropnictide superconductors has received intensive concern in connection with magnetically involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit an antiferromagnetic ordered spin density wave (SDW) state, the magnetic-phase transition is always accompanied by a crystal structural transition, and superconductivity can be induced by suppressing the SDW phase via either chemical doping or applied external pressure to the parent state. These features generated considerable interest in the interplay between magnetism and structure in chemically doped samples, showing crystal structure transitions always precede or coincide with magnetic transition. Pressure-tuned transition, on the other hand, would be more straightforward to superconducting mechanism studies because there are no disorder effects caused by chemical doping; however, remarkably little is known about the interplay in the parent compounds under controlled pressure due to the experimental challenge of in situ measuring both of magnetic and crystal structure evolution at high pressure and low temperatures. Here we show from combined synchrotron Mössbauer and X-ray diffraction at high pressures that the magnetic ordering surprisingly precedes the structural transition at high pressures in the parent compound BaFe2As2, in sharp contrast to the chemical-doping case. The results can be well understood in terms of the spin fluctuations in the emerging nematic phase before the long-range magnetic order that sheds light on understanding how the parent compound evolves from a SDW state to a superconducting phase, a key scientific inquiry of iron-based superconductors. PMID:24101468

Structural testing and analysis of a braided, inflatable fabric torus structure

NASA Astrophysics Data System (ADS)

Young, Andrew C.; Davids, William G.; Whitney, Daniel J.; Clapp, Joshua D.; Goupee, Andrew J.

2017-10-01

Inflatable structural members have military, disaster relief, aerospace and other important applications as they possess low mass, can be stored in a relatively small volume and have significant load-carrying capacity once pressurized. Of particular interest to the present research is the Hypersonic Inflatable Aerodynamic Decelerator (HIAD) structure under development by NASA. In order to make predictions about the structural response of the HIAD system, it is necessary to understand the response of individual inflatable tori composing the HIAD structure. These inflatable members present unique challenges to structural testing and modeling due to their internal inflation pressure and relative compliance. Structural testing was performed on a braided, inflatable, toroidal structural member with axial reinforcing cords. The internal inflation pressure, magnitude of enforced displacement and loading methodology were varied. In-plane and out-of-plane experimental results were compared to model predictions using a three dimensional, corotational, flexibility-based fiber-beam finite element model including geometric and material nonlinearities, as well as the effects of inflation pressure. It was found that in order to approximate the load-deformation response observed in experimentation it is necessary to carefully control the test and model boundary conditions and loading scheme.

An acousto-optic sensor based on resonance grating waveguide structure

PubMed Central

Xie, Antonio Jou; Song, Fuchuan; Seo, Sang-Woo

2014-01-01

This paper presents an acousto-optic (AO) sensor based on resonance grating waveguide structure. The sensor is fabricated using elastic polymer materials to achieve a good sensitivity to ultrasound pressure waves. Ultrasound pressure waves modify the structural parameters of the sensor and result in the optical resonance shift of the sensor. This converts into a light intensity modulation. A commercial ultrasound transducer at 20 MHz is used to characterize a fabricated sensor and detection sensitivity at different optical source wavelength within a resonance spectrum is investigated. Practical use of the sensor at a fixed optical source wavelength is presented. Ultimately, the geometry of the planar sensor structure is suitable for two-dimensional, optical pressure imaging applications such as pressure wave detection and mapping, and ultrasound imaging. PMID:25045203

Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations

DOE PAGES

Mirmelstein, A.; Podlesnyak, Andrey A.; dos Santos, Antonio M.; ...

2015-08-03

The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is then analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated withmore » the phase transition.« less

Growth mechanism and internal structure of vertically aligned single-walled carbon nanotubes.

PubMed

Einarsson, Erik; Kadowaki, Masayuki; Ogura, Kazuaki; Okawa, Jun; Xiang, Rong; Zhang, Zhengyi; Yamamoto, Takahisa; Ikuhara, Yuichi; Maruyama, Shigeo

2008-11-01

An in situ optical absorbance technique was used to monitor the growth of vertically aligned single-walled carbon nanotubes (VA-SWNTs) at various temperatures and pressures. The effects of the growth temperature and ethanol pressure on the initial growth rate and catalyst lifetime were investigated. It was found that the ideal pressure for VA-SWNT synthesis changes with the growth temperature, shifting toward higher pressure as the growth temperature increases. It was also found that the growth reaction is first-order below this ideal pressure. Additionally, the internal structure of the VA-SWNT film was observed at different depths into the film by transmission electron microscopy. The absence of large bundles was confirmed, and little change in the structure was observed to a depth of approximately 1 microm.

Device to lower NOx in a gas turbine engine combustion system

DOEpatents

Laster, Walter R; Schilp, Reinhard; Wiebe, David J

2015-02-24

An emissions control system for a gas turbine engine including a flow-directing structure (24) that delivers combustion gases (22) from a burner (32) to a turbine. The emissions control system includes: a conduit (48) configured to establish fluid communication between compressed air (22) and the combustion gases within the flow-directing structure (24). The compressed air (22) is disposed at a location upstream of a combustor head-end and exhibits an intermediate static pressure less than a static pressure of the combustion gases within the combustor (14). During operation of the gas turbine engine a pressure difference between the intermediate static pressure and a static pressure of the combustion gases within the flow-directing structure (24) is effective to generate a fluid flow through the conduit (48).

Structural stability, electronic structure and mechanical properties of alkali gallium hydrides AGaH{sub 4} (A = Li, Na)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Santhosh, M.; Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com; Manikandan, M.

2016-05-06

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of alkali gallium hydrides AGaH{sub 4} (A = Li, Na) for three different crystal structures, namely tetragonal (P42{sub 1}c), tetragonal (P4{sub 2}/nmc) and monoclinic (P2{sub 1}/c). Among the considered structures, tetragonal (P42{sub 1}c) phase is found to be the most stable phase for these hydrides at normal pressure. A pressure induced structural phase transition from tetragonal (P42{sub 1}c) to tetragonal (P4{sub 2}/nmc) is observed. The electronic structure reveals that these hydrides are insulators. The calculated elastic constants indicate that these ternary imides are mechanically stablemore » at normal pressure.« less

Development of pressure containment and damage tolerance technology for composite fuselage structures in large transport aircraft

NASA Technical Reports Server (NTRS)

Smith, P. J.; Thomson, L. W.; Wilson, R. D.

1986-01-01

NASA sponsored composites research and development programs were set in place to develop the critical engineering technologies in large transport aircraft structures. This NASA-Boeing program focused on the critical issues of damage tolerance and pressure containment generic to the fuselage structure of large pressurized aircraft. Skin-stringer and honeycomb sandwich composite fuselage shell designs were evaluated to resolve these issues. Analyses were developed to model the structural response of the fuselage shell designs, and a development test program evaluated the selected design configurations to appropriate load conditions.

Titanium α-ω phase transformation pathway and a predicted metastable structure

DOE PAGES

Zarkevich, Nickolai A.; Johnson, Duane D.

2016-01-15

A titanium is a highly utilized metal for structural lightweighting and its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We also find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.

Pressure-induced structural transformations of the Zintl phase sodium silicide

NASA Astrophysics Data System (ADS)

Cabrera, Raúl Quesada; Salamat, Ashkan; Barkalov, Oleg I.; Leynaud, Olivier; Hutchins, Peter; Daisenberger, Dominik; Machon, Denis; Sella, Andrea; Lewis, Dewi W.; McMillan, Paul F.

2009-09-01

The high-pressure behaviour of NaSi has been studied using Raman spectroscopy and angle-dispersive synchrotron X-ray diffraction to observe the onset of structural phase transformations and potential oligomerisation into anionic Si nanoclusters with extended dimensionality. Our studies reveal a first structural transformation occurring at 8-10 GPa, followed by irreversible amorphisation above 15 GPa, suggesting the formation of Si-Si bonds with oxidation of the Si - species and reduction of Na + to metallic sodium. We have combined our experimental studies with DFT calculations to assist in the analysis of the structural behaviour of NaSi at high pressure.

Design, Analysis and Testing of a PRSEUS Pressure Cube to Investigate Assembly Joints

NASA Technical Reports Server (NTRS)

Yovanof, Nicolette; Lovejoy, Andrew E.; Baraja, Jaime; Gould, Kevin

2012-01-01

Due to its potential to significantly increase fuel efficiency, the current focus of NASA's Environmentally Responsible Aviation Program is the hybrid wing body (HWB) aircraft. Due to the complex load condition that exists in HWB structure, as compared to traditional aircraft configurations, light-weight, cost-effective and manufacturable structural concepts are required to enable the HWB. The Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS) concept is one such structural concept. A building block approach for technology development of the PRSEUS concept is being conducted. As part of this approach, a PRSEUS pressure cube was developed as a risk reduction test article to examine a new integral cap joint concept. This paper describes the design, analysis and testing of the PRSEUS pressure cube test article. The pressure cube was required to withstand a 2P, 18.4 psi, overpressure load requirement. The pristine pressure cube was tested to 2.2P with no catastrophic failure. After the addition of barely visible impact damage, the cube was pressure loaded to 48 psi where catastrophic failure occurred, meeting the scale-up requirement. Comparison of pretest and posttest analyses with the cube test response agree well, and indicate that current analysis methods can be used to accurately analyze PRSEUS structure for initial failure response.

Pressure-induced electronic topological transitions in the charge-density-wave material In 4 Se 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yuhang; Song, Liyan; Shao, Xuecheng

2017-08-01

High-pressure in situ angle dispersive X-ray diffraction (ADXRD) measurements were performed on the charge-density-wave (CDW) material In4Se3 up to 48.8 GPa. Pressure-induced structural changes were observed at 7.0 and 34.2 GPa, respectively. Using the CALYPSO methodology, the first high-pressure phase was solved as an exotic Pca21 structure. The compressional behaviors of the initial Pnnm and the Pca21 phases were all determined. Combined with first-principle calculations, we find that, unexpectedly, the Pnnm phase probably experiences twice electronic topological transitions (ETTs), from the initial possible CDW state to a semimetallic state at about 2.3 GPa and then back to a possible CDWmore » state at around 3.5 GPa, which was uncovered for the first time in CDW systems. In the both possible CDW states, pressure provokes a decrease of band-gap. The observation of a bulk metallic state was ascribed to structural transition to the Pca21 phase. Besides, based on electronic band structure calculations, the thermoelectric property of the Pnnm phase under compression was discussed. Our results show that pressure play a dramatic role in tuning In4Se3's structure and transport properties.« less

High pressure phase transitions in the rare earth metal erbium to 151 GPa.

PubMed

Samudrala, Gopi K; Thomas, Sarah A; Montgomery, Jeffrey M; Vohra, Yogesh K

2011-08-10

High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence hcp → Sm type → dhcp → distorted fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

High pressure phase transitions in the rare earth metal erbium to 151 GPa

NASA Astrophysics Data System (ADS)

Samudrala, Gopi K.; Thomas, Sarah A.; Montgomery, Jeffrey M.; Vohra, Yogesh K.

2011-08-01

High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence {hcp} \\to {Sm}~ {type} \\to {dhcp} \\to {distorted} fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

Pressure Induced Liquid-to-Liquid Transition in Zr-based Supercooled Melts and Pressure Quenched Glasses.

PubMed

Dmowski, W; Gierlotka, S; Wang, Z; Yokoyama, Y; Palosz, B; Egami, T

2017-07-26

Through high-energy x-ray diffraction and atomic pair density function analysis we find that Zr-based metallic alloy, heated to the supercooled liquid state under hydrostatic pressure and then quenched to room temperature, exhibits a distinct glassy structure. The PDF indicates that the Zr-Zr distances in this glass are significantly reduced compared to those quenched without pressure. Annealing at the glass transition temperature at ambient pressure reverses structural changes and the initial glassy state is recovered. This result suggests that pressure causes a liquid-to-liquid phase transition in this metallic alloy supercooled melt. Such a pressure induced transition is known for covalent liquids, but has not been observed for metallic liquids. The High Pressure Quenched glasses are stable in ambient conditions after decompression.

Structure evolution upon chemical and physical pressure in (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tiittanen, T.; Karppinen, M., E-mail: maarit.karppinen@aalto.fi

Here we demonstrate the gradual structural transformation from the monoclinic I2/m to tetragonal I4/m, cubic Fm-3m and hexagonal P6{sub 3}/mmc structure upon the isovalent larger-for-smaller A-site cation substitution in the B-site ordered double-perovskite system (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6}. This is the same transformation sequence previously observed up to Fm-3m upon heating the parent Sr{sub 2}FeSbO{sub 6} phase to high temperatures. High-pressure treatment, on the other hand, transforms the hexagonal P6{sub 3}/mmc structure of the other end member Ba{sub 2}FeSbO{sub 6} back to the cubic Fm-3m structure. Hence we may conclude that chemical pressure, physical pressure and decreasing temperature allmore » work towards the same direction in the (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6} system. Also shown is that with increasing Ba-for-Sr substitution level, i.e. with decreasing chemical pressure effect, the degree-of-order among the B-site cations, Fe and Sb, decreases. - Graphical abstract: In the (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6} double-perovskite system the gradual structural transformation from the monoclinic I2/m to tetragonal I4/m, cubic Fm-3m and hexagonal P6{sub 3}/mmc structure is seen upon the isovalent larger-for-smaller A-site cation substitution. High-pressure treatment under 4 GPa extends stability of the cubic Fm-3m structure within a wider substitution range of x. - Highlights: • Gradual structural transitions upon A-cation substitution in (Sr{sub 1−x}Ba{sub x}){sub 2}FeSbO{sub 6.} • With increasing x structure changes from I2/m to I4/m, Fm-3m and P6{sub 3}/mmc. • Degree of B-site order decreases with increasing x and A-site cation radius. • High-pressure treatment extends cubic Fm-3m phase stability for wider x range. • High-pressure treatment affects bond lengths mostly around the A-cation.« less

Pressure tuning of structure, superconductivity, and novel magnetic order in the Ce-underdoped electron-doped cuprate T ' - Pr 1.3 - x La 0.7 Ce x CuO 4 ( x = 0.1 )

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guguchia, Z.; Adachi, T.; Shermadini, Z.

High-pressure neutron powder diffraction, muon-spin rotation, and magnetization studies of the structural, magnetic, and the superconducting properties of the Ce-underdoped superconducting (SC) electron-doped cuprate system with the Nd 2 CuO 4 (the so-called T ' ) structure T ' - Pr 1.3 - x La 0.7 Ce x CuO 4 with x = 0.1 are reported. A strong reduction of the in-plane and out-of-plane lattice constants is observed under pressure. However, no indication of any pressure-induced phase transition from T ' to the K 2 NiF 4 (the so-called T) structure is observed up to the maximum applied pressure ofmore » p = 11 GPa. Large and nonlinear increase of the short-range magnetic order temperature T so in T ' - Pr 1.3 - x La 0.7 Ce x CuO 4 ( x = 0.1 ) was observed under pressure. Simultaneous pressure causes a nonlinear decrease of the SC transition temperature T c . All these experiments establish the short-range magnetic order as an intrinsic and competing phase in SC T ' - Pr 1.3 - x La 0.7 Ce x CuO 4 ( x = 0.1 ). The observed pressure effects may be interpreted in terms of the improved nesting conditions through the reduction of the in-plane and out-of-plane lattice constants upon hydrostatic pressure.« less

Pressure-induced amorphization and collapse of magnetic order in the type-I clathrate Eu8Ga16Ge30

NASA Astrophysics Data System (ADS)

Mardegan, J. R. L.; Fabbris, G.; Veiga, L. S. I.; Adriano, C.; Avila, M. A.; Haskel, D.; Giles, C.

2013-10-01

We investigate the low temperature structural and electronic properties of the type-I clathrate Eu8Ga16Ge30 under pressure using x-ray powder diffraction (XRD), x-ray absorption near-edge structure (XANES), and x-ray magnetic circular dichroism (XMCD) techniques. The XRD measurements reveal a transition to an amorphous phase above 18 GPa. Unlike previous reports on other clathrate compounds, no volume collapse is observed prior to the crystalline-amorphous phase transition which takes place when the unit cell volume is reduced to 81% of its ambient pressure value. Fits of the pressure-dependent relative volume to a Murnaghan equation of state yield a bulk modulus B0=65±3 GPa and a pressure derivative B0'=3.3±0.5. The Eu L2-edge XMCD data shows quenching of the magnetic order at a pressure coincident with the crystalline-amorphous phase transition. This information along with the persistence of an Eu2+ valence state observed in the XANES spectra up to the highest pressure point (22 GPa) indicates that the suppression of XMCD intensity is due to the loss of long range magnetic order. When compared with other clathrates, the results point to the importance of guest ion-cage interactions in determining the mechanical stability of the framework structure and the critical pressure for amorphization. Finally, the crystalline structure is not found to recover after pressure release, resulting in an amorphous material that is at least metastable at ambient pressure and temperature.

Crystal structure of new AsS{sub 2} compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bolotina, N. B., E-mail: bolotina@ns.crys.ras.ru; Brazhkin, V. V.; Dyuzheva, T. I.

2013-01-15

AsS{sub 2} single crystals have been obtained for the first time from an As{sub 2}S{sub 3} melt at pressures above 6 GPa and temperatures above 800 K in the As{sub 2}S{sub 3} {yields} AsS + AsS{sub 2} reaction. The monoclinic structure of the new high-pressure phase is solved by X-ray diffraction analysis and compared to the structure of high-pressure AsS phase, which was studied previously.

Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

NASA Astrophysics Data System (ADS)

Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

1999-05-01

In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

Pressurizer tank upper support

DOEpatents

Baker, Tod H.; Ott, Howard L.

1994-01-01

A pressurizer tank in a pressurized water nuclear reactor is mounted between structural walls of the reactor on a substructure of the reactor, the tank extending upwardly from the substructure. For bearing lateral loads such as seismic shocks, a girder substantially encircles the pressurizer tank at a space above the substructure and is coupled to the structural walls via opposed sway struts. Each sway strut is attached at one end to the girder and at an opposite end to one of the structural walls, and the sway struts are oriented substantially horizontally in pairs aligned substantially along tangents to the wall of the circular tank. Preferably, eight sway struts attach to the girder at 90.degree. intervals. A compartment encloses the pressurizer tank and forms the structural wall. The sway struts attach to corners of the compartment for maximum stiffness and load bearing capacity. A valve support frame carrying the relief/discharge piping and valves of an automatic depressurization arrangement is fixed to the girder, whereby lateral loads on the relief/discharge piping are coupled directly to the compartment rather than through any portion of the pressurizer tank. Thermal insulation for the valve support frame prevents thermal loading of the piping and valves. The girder is shimmed to define a gap for reducing thermal transfer, and the girder is free to move vertically relative to the compartment walls, for accommodating dimensional variation of the pressurizer tank with changes in temperature and pressure.

Experimental studies of transplutonium metals and compounds under pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, J.R.; Haire, R.G.; Benedict, U.

1986-01-01

The structural behavior of the first four transplutonium metals and two Bk-Cf alloys as a function of pressure has been studied in diamond anvil cells via x-ray diffraction. The sequence of structures exhibited as pressure is increased is dhcp ..-->.. ccp ..-->.. orthorhombic. In addition a distorted ccp phase is observed in Am, Bk/sub 0.40/Cf/sub 0.60/, and Cf between the ccp and orthorhombic phases. Diamond anvil cells have also been used to contain AmI/sub 3/, CfBr/sub 3/, and CfCl/sub 3/ under pressure for investigation by absorption spectrophotometry. Both AmI/sub 3/ and CfBr/sub 3/ exhibit pressure-induced, irreversible phase transformations to themore » PuBr/sub 3/-type orthorhombic structure, a more dense form of these compounds. Thus the driving force for these transformations is more efficient crystal packing. Both hexagonal (to 22 GPa) and orthorhombic (to 35 GPa) CfCl/sub 3/ exhibit only reversible spectral changes with pressure. This probably reflects their nearly identical RTP unit cell volumes. In both cases the spectra obtained are consistent with a continuous alteration of the RTP structure with pressure; physical compression seems to make a given f-f transition easier. Additional data are being sought to elucidate more completely the behavior of CfCl/sub 3/ under pressure. 23 refs., 4 figs.« less

Vertical thermal structure of the Venus atmosphere from temperature and pressure measurements

NASA Technical Reports Server (NTRS)

Linkin, V. M.; Blamon, Z.; Lipatov, A. P.; Devyatkin, S. I.; Dyachkov, A. V.; Ignatova, S. I.; Kerzhanovich, V. V.; Malyk, K.; Stadny, V. I.; Sanotskiy, Y. V.

1986-01-01

Accurate temperature and pressure measurements were made on the Vega-2 lander during its entire descent. The temperature and pressure at the surface were 733 K and 89.3 bar, respectively. A strong temperature inversion was found in the upper troposphere. Several layers with differing static stability were visible in the atmospheric structure.

Pressure-induced structural phase transformation and superconducting properties of titanium mononitride

NASA Astrophysics Data System (ADS)

Li, Qian; Guo, Yanan; Zhang, Miao; Ge, Xinlei

2018-03-01

In this work, we have systematically performed the first-principles structure search on titanium mononitride (TiN) within Crystal Structure AnaLYsis by Particle Swarm Optimization (CALYPSO) methodology at high pressures. Here, we have confirmed a phase transition from cubic rock-salt (fcc) phase to CsCl (bcc) phase of TiN at ∼348 GPa. Further simulations reveal that the bcc phase is dynamically stable, and could be synthesized experimentally in principle. The calculated elastic anisotropy decreases with the phase transformation from fcc to bcc structure under high pressures, and the material changes from ductile to brittle simultaneously. Moreover, we found that both structures are superconductive with the superconducting critical temperature of 2-12 K.

Damage Tolerance of Large Shell Structures

NASA Technical Reports Server (NTRS)

Minnetyan, L.; Chamis, C. C.

1999-01-01

Progressive damage and fracture of large shell structures is investigated. A computer model is used for the assessment of structural response, progressive fracture resistance, and defect/damage tolerance characteristics. Critical locations of a stiffened conical shell segment are identified. Defective and defect-free computer models are simulated to evaluate structural damage/defect tolerance. Safe pressurization levels are assessed for the retention of structural integrity at the presence of damage/ defects. Damage initiation, growth, accumulation, and propagation to fracture are included in the simulations. Damage propagation and burst pressures for defective and defect-free shells are compared to evaluate damage tolerance. Design implications with regard to defect and damage tolerance of a large steel pressure vessel are examined.

Pressure-induced phase transitions of β-type pyrochlore CsTaWO 6

DOE PAGES

Zhang, F. X.; Tracy, C. L.; Shamblin, J.; ...

2016-09-30

The β-type pyrochlore CsTaWO 6 was studied by synchrotron X-ray diffraction (XRD) and Raman scattering methods up to pressures of 43 GPa using a diamond anvil cell (DAC). With increasing pressure, the cubic pyrochlore in space group of Fd-3¯m with combining macron]m transforms to an orthorhombic structure (space group: Pnma) at 5.9 GPa and then to a monoclinic structure (space group: P2 1/c) at ~18 GPa. The structural evolution in CsTaWO 6 is a continuous process and experimental results suggest that the initial cubic phase has a tetragonal distortion at ambient conditions. Both XRD and Raman measurements indicate that themore » pressure-induced phase transitions in CsTaWO 6 are reversible. Lastly, these results may provide a structural explanation of previous experimental resistivity measurement results for the isostructural superconductor K(Cs)Os 2O 6 at high pressure conditions.« less

Pressure-induced phase transitions of β-type pyrochlore CsTaWO 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, F. X.; Tracy, C. L.; Shamblin, J.

The β-type pyrochlore CsTaWO 6 was studied by synchrotron X-ray diffraction (XRD) and Raman scattering methods up to pressures of 43 GPa using a diamond anvil cell (DAC). With increasing pressure, the cubic pyrochlore in space group of Fd-3¯m with combining macron]m transforms to an orthorhombic structure (space group: Pnma) at 5.9 GPa and then to a monoclinic structure (space group: P2 1/c) at ~18 GPa. The structural evolution in CsTaWO 6 is a continuous process and experimental results suggest that the initial cubic phase has a tetragonal distortion at ambient conditions. Both XRD and Raman measurements indicate that themore » pressure-induced phase transitions in CsTaWO 6 are reversible. Lastly, these results may provide a structural explanation of previous experimental resistivity measurement results for the isostructural superconductor K(Cs)Os 2O 6 at high pressure conditions.« less

Lithium hydroxide, LiOH, at elevated densities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hermann, Andreas; Ashcroft, N. W.; Hoffmann, Roald

2014-07-14

We discuss the high-pressure phases of crystalline lithium hydroxide, LiOH. Using first-principles calculations, and assisted by evolutionary structure searches, we reproduce the experimentally known phase transition under pressure, but we suggest that the high-pressure phase LiOH-III be assigned to a new hydrogen-bonded tetragonal structure type that is unique amongst alkali hydroxides. LiOH is at the intersection of both ionic and hydrogen bonding, and we examine the various ensuing structural features and their energetic driving mechanisms. At P = 17 GPa, we predict another phase transition to a new phase, Pbcm-LiOH-IV, which we find to be stable over a wide pressuremore » range. Eventually, at extremely high pressures of 1100 GPa, the ground state of LiOH is predicted to become a polymeric structure with an unusual graphitic oxygen-hydrogen net. However, because of its ionic character, the anticipated metallization of LiOH is much delayed; in fact, its electronic band gap increases monotonically into the TPa pressure range.« less

Electronic and structural ground state of heavy alkali metals at high pressure

NASA Astrophysics Data System (ADS)

Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.

2015-02-01

Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with a b i n i t i o theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the o C 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong s p d hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.

Pressure-induced amorphization of YVO₄:Eu³⁺ nanoboxes.

PubMed

Ruiz-Fuertes, J; Gomis, O; León-Luis, S F; Schrodt, N; Manjón, F J; Ray, S; Santamaría-Pérez, D; Sans, J A; Ortiz, H M; Errandonea, D; Ferrer-Roca, C; Segura, A; Martínez-García, D; Lavín, V; Rodríguez-Mendoza, U R; Muñoz, A

2016-01-15

A structural transformation from the zircon-type structure to an amorphous phase has been found in YVO4:Eu(3+) nanoboxes at high pressures above 12.7 GPa by means of x-ray diffraction measurements. However, the pair distribution function of the high-pressure phase shows that the local structure of the amorphous phase is similar to the scheelite-type YVO4. These results are confirmed both by Raman spectroscopy and Eu(3+) photoluminescence which detect the phase transition to a scheelite-type structure at 10.1 and 9.1 GPa, respectively. The irreversibility of the phase transition is observed with the three techniques after a maximum pressure in the upstroke of around 20 GPa. The existence of two (5)D0-->(7)F0 photoluminescence peaks confirms the existence of two local environments for Eu(3+), at least for the low-pressure phase. One environment is the expected for substituting Y(3+) and the other is likely a disordered environment possibly found at the surface of the nanoboxes.

Effect of Pressure on Valence and Structural Properties of YbFe 2 Ge 2 Heavy Fermion Compound—A Combined Inelastic X-ray Spectroscopy, X-ray Diffraction, and Theoretical Investigation

DOE PAGES

Kumar, Ravhi S.; Svane, Axel; Vaitheeswaran, Ganapathy; ...

2015-10-19

We measured the crystal structure and the Yb valence of the YbFe 2Ge 2 heavy fermion compound at room temperature and under high pressures using high-pressure powder X-ray diffraction and X-ray absorption spectroscopy via both partial fluorescence yield and resonant inelastic X-ray emission techniques. Moreover, the measurements are complemented by first-principles density functional theoretical calculations using the self-interaction corrected local spin density approximation investigating in particular the magnetic structure and the Yb valence. Finally, while the ThCr 2Si 2-type tetragonal (I4/mmm) structure is stable up to 53 GPa, the X-ray emission results show an increase of the Yb valence frommore » v = 2.72(2) at ambient pressure to v = 2.93(3) at ~9 GPa, where at low temperature a pressure-induced quantum critical state was reported.« less

An innovative methodology for measurement of stress distribution of inflatable membrane structures

NASA Astrophysics Data System (ADS)

Zhao, Bing; Chen, Wujun; Hu, Jianhui; Chen, Jianwen; Qiu, Zhenyu; Zhou, Jinyu; Gao, Chengjun

2016-02-01

The inflatable membrane structure has been widely used in the fields of civil building, industrial building, airship, super pressure balloon and spacecraft. It is important to measure the stress distribution of the inflatable membrane structure because it influences the safety of the structural design. This paper presents an innovative methodology for the measurement and determination of the stress distribution of the inflatable membrane structure under different internal pressures, combining photogrammetry and the force-finding method. The shape of the inflatable membrane structure is maintained by the use of pressurized air, and the internal pressure is controlled and measured by means of an automatic pressure control system. The 3D coordinates of the marking points pasted on the membrane surface are acquired by three photographs captured from three cameras based on photogrammetry. After digitizing the markings on the photographs, the 3D curved surfaces are rebuilt. The continuous membrane surfaces are discretized into quadrilateral mesh and simulated by membrane links to calculate the stress distributions using the force-finding method. The internal pressure is simplified to the external node forces in the normal direction according to the contributory area of the node. Once the geometry x, the external force r and the topology C are obtained, the unknown force densities q in each link can be determined. Therefore, the stress distributions of the inflatable membrane structure can be calculated, combining the linear adjustment theory and the force density method based on the force equilibrium of inflated internal pressure and membrane internal force without considering the mechanical properties of the constitutive material. As the use of the inflatable membrane structure is attractive in the field of civil building, an ethylene-tetrafluoroethylene (ETFE) cushion is used with the measurement model to validate the proposed methodology. The comparisons between the obtained results and numerical simulation for the inflation process of the ETFE cushion are performed, and the strong agreements demonstrate that the proposed methodology is feasible and accurate.

Structure and elasticity of serpentine at high-pressure

NASA Astrophysics Data System (ADS)

Mookherjee, Mainak; Stixrude, Lars

2009-03-01

Serpentines occur in the subduction zone settings, both along the slab and within the mantle wedge, they are candidates for transporting water in to the deep earth. Their presence is manifested by serpentine mud volcanoes, high electrical conductivities, magnetic and seismic anomalies. Using theoretical methods, we predict a pressure induced structural transformations in serpentine. The transformations are related to the behavior of the silicate framework and misfit between octahedral and tetrahedral layers. As the structure is compressed, the octahedral layer and tetrahedral layers are compressed at different rates. At 7 GPa, the misfit between the layers vanishes. This causes non-linear pressure dependence of tetrahedral rotational angle. This is also manifested by the onset of anomalous pressure dependence of the elastic constants c11, c33, c12, c13. Beyond 7 GPa, the misfit between the layers grows again reaching extremum at 22 GPa. This is also manifested by discontinuity in average Si-O bond length, volume of tetrahedron and re-orientation of hydroxyl vector. The symmetry of the crystal-structure however, remains unaffected. Evidence of pressure-induced hydrogen bonding is absent in serpentine, as evident from reduction of O-H bond length upon compression. Results of compression for the low-pressure regime ( P < 7 GPa) is well represented by a fourth order Birch-Murnaghan finite strain expression with K0 = 79 GPa, K0' = 12 and K0″ = - 2, where K is the bulk modulus, prime indicates pressure derivatives, and O refers to zero pressure. Our best estimates of K0, K0' and the Grüneisen parameter, γ at 300 K and zero pressure based on our results are: 61 GPa, 17, and 0.77, respectively. At low pressures, serpentine structure is anisotropic with c11 ~ 2.4 × c33. The pressure derivative of elastic constants ( ∂cij/ ∂P) are such, that around 22 GPa c11~ c33. An elastic instability ( c66 < 0) at somewhat higher pressures (> 50 GPa) is also noted. The elastic constant tensor reveals large acoustic anisotropy (41% in VP) and seismic wave velocities that are significantly higher than those inferred from experiments on serpentinites.

High-Pressure Polymorphism in Orthoamphiboles

NASA Astrophysics Data System (ADS)

Finkelstein, G. J.; Zhang, D.; Shelton, H.; Dera, P.

2017-12-01

Amphiboles are double-chain silicate minerals that are the structurally hydrated counterpart to single-chain, anhydrous pyroxenes. They may play an important role in the earth as a carrier for volatiles in subduction zones, as well as a generator for seismic anisotropy in the upper mantle. Recent work has described previously unrecognized high-pressure polymorphism at low temperatures in a variety of pyroxene minerals, which may be relevant for the structure and dynamics of thick, cold, subducted slabs. However, high-pressure polymorphism in amphiboles above a few GPa in pressure has not been well explored, and if similar polymorphism to pyroxenes exists in this mineral family, it may affect the extent and depth of volatile transport in amphiboles, as well as their rheological properties. At low temperatures and high pressures, orthopyroxenes undergo crystal structure transitions at lower pressures than clinopyroxenes (10-30 GPa vs. > 50 GPa), so for this study we have investigated polymorphism in the anthophyllite-gedrite (Al-free and Al rich) orthoamphibole solid solution series. Using neon gas-loaded diamond anvil cells, we compressed both phases to a maximum pressure of 31 GPa, and observed transitions to new monoclinic structures in both endmembers. In this presentation, we will discuss the details of these transitions and implications for the earth's interior.

Multiscale Hierarchical Design of a Flexible Piezoresistive Pressure Sensor with High Sensitivity and Wide Linearity Range.

PubMed

Shi, Jidong; Wang, Liu; Dai, Zhaohe; Zhao, Lingyu; Du, Mingde; Li, Hongbian; Fang, Ying

2018-05-30

Flexible piezoresistive pressure sensors have been attracting wide attention for applications in health monitoring and human-machine interfaces because of their simple device structure and easy-readout signals. For practical applications, flexible pressure sensors with both high sensitivity and wide linearity range are highly desirable. Herein, a simple and low-cost method for the fabrication of a flexible piezoresistive pressure sensor with a hierarchical structure over large areas is presented. The piezoresistive pressure sensor consists of arrays of microscale papillae with nanoscale roughness produced by replicating the lotus leaf's surface and spray-coating of graphene ink. Finite element analysis (FEA) shows that the hierarchical structure governs the deformation behavior and pressure distribution at the contact interface, leading to a quick and steady increase in contact area with loads. As a result, the piezoresistive pressure sensor demonstrates a high sensitivity of 1.2 kPa -1 and a wide linearity range from 0 to 25 kPa. The flexible pressure sensor is applied for sensitive monitoring of small vibrations, including wrist pulse and acoustic waves. Moreover, a piezoresistive pressure sensor array is fabricated for mapping the spatial distribution of pressure. These results highlight the potential applications of the flexible piezoresistive pressure sensor for health monitoring and electronic skin. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fluorescence Imaging Study of Impinging Underexpanded Jets

NASA Technical Reports Server (NTRS)

Inman, Jennifer A.; Danehy, Paul M.; Nowak, Robert J.; Alderfer, David W.

2008-01-01

An experiment was designed to create a simplified simulation of the flow through a hole in the surface of a hypersonic aerospace vehicle and the subsequent impingement of the flow on internal structures. In addition to planar laser-induced fluorescence (PLIF) flow visualization, pressure measurements were recorded on the surface of an impingement target. The PLIF images themselves provide quantitative spatial information about structure of the impinging jets. The images also help in the interpretation of impingement surface pressure profiles by highlighting the flow structures corresponding to distinctive features of these pressure profiles. The shape of the pressure distribution along the impingement surface was found to be double-peaked in cases with a sufficiently high jet-exit-to-ambient pressure ratio so as to have a Mach disk, as well as in cases where a flow feature called a recirculation bubble formed at the impingement surface. The formation of a recirculation bubble was in turn found to depend very sensitively upon the jet-exit-to-ambient pressure ratio. The pressure measured at the surface was typically less than half the nozzle plenum pressure at low jet pressure ratios and decreased with increasing jet pressure ratios. Angled impingement cases showed that impingement at a 60deg angle resulted in up to a factor of three increase in maximum pressure at the plate compared to normal incidence.

Role of 5f electrons in the structural stability of light actinide (Th-U) mononitrides under pressure.

PubMed

Modak, P; Verma, Ashok K

2016-03-28

Pressure induced structural sequences and their mechanism for light actinide (Th-U) mononitrides were studied as a function of 5f-electron number using first-principles total energy and electronic structure calculations. Zero pressure lattice constants, bulk module and C11 elastic module vary systematically with 5f-electron number implying its direct role on crystal binding. There is a critical 5f-electron number below which the system makes B1-B2 and above it B1-R3̄m-B2 structural sequence under pressure. Also, the B1-B2 transition pressure increases with increasing 5f-electron number whereas an opposite trend is obtained for the B1-R3̄m transition pressure. The ascending of N p anti-bonding states through the Fermi level at high pressure is responsible for the structural instability of the system. Above the critical 5f-electron number in the system a narrow 5f-band occurs very close to the Fermi level which allows the system to lower its symmetry via band Jahn-Teller type lattice distortion and the system undergoes a B1-R3̄m phase transition. However, below the critical 5f-electron number this mechanism is not favorable due to a lack of sufficient 5f-state occupancy and thus the system undergoes a B1-B2 phase transition like other ionic solids.

Differential Stability of Dimeric and Monomeric Cytochrome c Oxidase Exposed to Elevated Hydrostatic Pressure†

PubMed Central

Staničová, Jana; Sedlák, Erik; Musatov, Andrej; Robinson, Neal C.

2007-01-01

Detergent-solubilized dimeric and monomeric cytochrome c oxidase (CcO) have significantly different quaternary stability when exposed to 2−3 kbar of hydrostatic pressure. Dimeric, dodecyl maltoside-solubilized cytochrome c oxidase is very resistant to elevated hydrostatic pressure with almost no perturbation of its quaternary structure or functional activity after release of pressure. In contrast to the stability of dimeric CcO, 3 kbar of hydrostatic pressure triggers multiple structural and functional alterations within monomeric cytochrome c oxidase. The perturbations are either irreversible or slowly reversible since they persist after the release of high pressure. Therefore, standard biochemical analytical procedures could be used to quantify the pressure-induced changes after the release of hydrostatic pressure. The electron transport activity of monomeric cytochrome c oxidase decreases by as much as 60% after exposure to 3 kbar of hydrostatic pressure. The irreversible loss of activity occurs in a time- and pressure-dependent manner. Coincident with the activity loss is a sequential dissociation of four subunits as detected by sedimentation velocity, high-performance ion-exchange chromatography, and reversed-phase and SDS–PAGE subunit analysis. Subunits VIa and VIb are the first to dissociate followed by subunits III and VIIa. Removal of subunits VIa and VIb prior to pressurization makes the resulting 11-subunit form of CcO even more sensitive to elevated hydrostatic pressure than monomeric CcO containing all 13 subunits. However, dimeric CcO, in which the association of VIa and VIb is stabilized, is not susceptible to pressure-induced inactivation. We conclude that dissociation of subunit III and/or VIIa must be responsible for pressure-induced inactivation of CcO since VIa and VIb can be removed from monomeric CcO without significant activity loss. These results are the first to clearly demonstrate an important structural role for the dimeric form of cytochrome c oxidase, i.e., stabilization of its quaternary structure. PMID:17530783

High-pressure synthesis, amorphization, and decomposition of silane.

PubMed

Hanfland, Michael; Proctor, John E; Guillaume, Christophe L; Degtyareva, Olga; Gregoryanz, Eugene

2011-03-04

By compressing elemental silicon and hydrogen in a diamond anvil cell, we have synthesized polymeric silicon tetrahydride (SiH(4)) at 124 GPa and 300 K. In situ synchrotron x-ray diffraction reveals that the compound forms the insulating I4(1)/a structure previously proposed from ab initio calculations for the high-pressure phase of silane. From a series of high-pressure experiments at room and low temperature on silane itself, we find that its tetrahedral molecules break up, while silane undergoes pressure-induced amorphization at pressures above 60 GPa, recrystallizing at 90 GPa into the polymeric crystal structures.

Development of High-Pressure Structural and Cellular Biophysics at Miami University

NASA Astrophysics Data System (ADS)

Urayama, Paul

2004-04-01

Pressures found in the biosphere (up to 1200 atm) have large effects on enzyme specificity and activity, molecular associations, protein folding, viral infectivity, and cellular morphology. The importance of pressure in pharmaceuticals, medical, and biomaterials sciences is beginning to be appreciated. Enzyme reactions under high pressure or in supercritical fluids may be promising in the synthesis of pharmaceuticals. High pressure processing of biopolymer networks may be important in producing matrices for biomaterials applications. In medicine, herpes, immunodeficiency viruses, and certain prion proteins are inactivated by pressure, which may be useful in the ex vivo treatment of blood. Even physiologically generated pressures, such as during colon peristalsis, have biological effects, for example, on the adhesion properties of epithelial cells in colon cancer. This presentation describes a new high-pressure structural and cellular biophysics laboratory under development at Miami University. Applications of specific methods, including high-pressure time-resolved fluorescence spectroscopy; high-pressure fluorescence microscopy; and high-pressure x-ray macromolecular crystallography will be discussed.

Review on pressure sensors for structural health monitoring

NASA Astrophysics Data System (ADS)

Sikarwar, Samiksha; Satyendra; Singh, Shakti; Yadav, Bal Chandra

2017-12-01

This paper reports the state of art in a variety of pressure and the detailed study of various matrix based pressure sensors. The performances of the bridges, buildings, etc. are threatened by earthquakes, material degradations, and other environmental effects. Structural health monitoring (SHM) is crucial to protect the people and also for assets planning. This study is a contribution in developing the knowledge about self-sensing smart materials and structures for the construction industry. It deals with the study of self-sensing as well as mechanical and electrical properties of different matrices based on pressure sensors. The relationships among the compression, tensile strain, and crack length with electrical resistance change are also reviewed.

Mechanisms of the Wurtzite to Rocksalt Transformation in CdSe Nanocrystals

NASA Astrophysics Data System (ADS)

Grünwald, Michael; Rabani, Eran; Dellago, Christoph

2006-06-01

We study the pressure-driven phase transition from the four-coordinate wurtzite to the six-coordinate rocksalt structure in CdSe nanocrystals with molecular dynamics computer simulations. With an ideal gas as the pressure medium, we apply hydrostatic pressure to spherical and faceted nanocrystals ranging in diameter from 25 to 62 Å. In spherical crystals, the main mechanism of the transformation involves the sliding of (100) planes, but depending on the specific surface structure we also observe a second mechanism proceeding through the flattening of (100) planes. In faceted crystals, the transition proceeds via a five-coordinated hexagonal structure, which is stabilized at intermediate pressures due to dominant surface energetics.

Structure of organic solids at low temperature and high pressure.

PubMed

Lee, Rachael; Howard, Judith A K; Probert, Michael R; Steed, Jonathan W

2014-07-07

This tutorial review looks at structural and supramolecular chemistry of molecular solids under extreme conditions, and introduces the instrumentation and facilities that enable single crystal diffraction studies on molecular crystals at both high pressure and low temperature. The equipment used for crystallography under extreme conditions is explored, particularly pressure cells such as the diamond anvil cell, and their mechanism of action, as well as the cryogenic apparatus which allows materials to be cooled to significantly low temperatures. The review also covers recent advances in the structural chemistry of molecular solids under extreme conditions with an emphasis on the use of single crystal crystallography in high pressure and low temperature environments to probe polymorphism and supramolecular interactions.

Superconductivity in SnO: a nonmagnetic analog to Fe-based superconductors?

PubMed

Forthaus, M K; Sengupta, K; Heyer, O; Christensen, N E; Svane, A; Syassen, K; Khomskii, D I; Lorenz, T; Abd-Elmeguid, M M

2010-10-08

We discovered that under pressure SnO with α-PbO structure, the same structure as in many Fe-based superconductors, e.g., β-FeSe, undergoes a transition to a superconducting state for p≳6 GPa with a maximum Tc of 1.4 K at p=9.3 GPa. The pressure dependence of Tc reveals a domelike shape and superconductivity disappears for p≳16 GPa. It is further shown from band structure calculations that SnO under pressure exhibits a Fermi surface topology similar to that reported for some Fe-based superconductors and that the nesting between the hole and electron pockets correlates with the change of Tc as a function of pressure.

Theoretical prediction of the structural properties of uranium chalcogenides under high pressure

NASA Astrophysics Data System (ADS)

Kapoor, Shilpa; Yaduvanshi, Namrata; Singh, Sadhna

2018-05-01

Uranium chalcogenides crystallize in rock salt structure at normal condition and transform to Cesium Chloride structure at high pressure. We have investigated the transition pressure and volume drop of USe and UTe using three body potential model (TBIP). Present model includes long range Columbic, three body interaction forces and short range overlap forces operative up to next nearest neighbors. We have reported the phase transition pressure, relative volume collapses, the thermo physical properties such as molecular force constant (f), infrared absorption frequency (v0), Debye temperature (θD) and Gruneisen parameter (γ) of present chalcogenides and found that our results in general good agreement with experimental and other theoretical data.

High Pressure X-Ray Diffraction Studies of Bi2-xSbxTe3 (x = 0,1,2)

NASA Astrophysics Data System (ADS)

Jacobsen, M. K.; Kumar, R. S.; Cornelius, A. L.; Sinogeiken, S. V.; Nico, M. F.

2007-12-01

Recently, pressure tuning of the thermoelectric figure of merit has been reported for several materials Bi2Te3 based thermoelectric materials [2],[10],[12]. In order to investigate the bulk properties of Bi2Te3, Sb2Te3, and their solid solution in detail, we have performed structural studies up to 20 GPa. Our diffraction results show that all three compounds transform from the ambient pressure structure to a high pressure phase between 7 and 10 GPa. In addition, these diffraction results have been converted to Vinet and Holzapfel equations of state to test the claim of electronic topological transitions in these structures [3].

Phase transitions in Group III-V and II-VI semiconductors at high pressure

NASA Technical Reports Server (NTRS)

Yu, S. C.; Liu, C. Y.; Spain, I. L.; Skelton, E. F.

1979-01-01

The structures and transition pressures of Group III-V and II-VI semiconductors and of a pseudobinary system (Ga/x/In/1-x/Sb) have been investigated. Results indicate that GaP, InSb, GaSb, GaAs and possible AlP assume Metallic structures at high pressures; a tetragonal, beta-Sn-like structure is adopted by only InSb and GaSb. The rocksalt phase is preferred in InP, InAs, AlSb, ZnO and ZnS. The model of Van Vechten (1973) gives transition pressures which are in good agreement with measured values, but must be refined to account for the occurrence of the ionic rocksalt structure in some compounds. In addition, discrepancies between the theoretical scaling values for volume changes at the semiconductor-to-metal transitions are observed.

[Effect of environmental factors on macroinvertebrate community structure in the Huntai River basin in the Huntai River basin].

PubMed

Li, Yan-li; Li, Yan-fen; Xu, Zong-xue

2015-01-01

In May-June 2012, macroinvertebrates were investigated at 66 sampling sites in the Huntai River basin in Northeast of China. A total of 72 macrobenthos species were collected, of which, 51 species (70.83%) were aquatic insects, 10 species (13.89%) were mollusks, 7 species (9.72%) were annelids, and 4 species (5.56%) were arthropods. First, 13 candidate metrics (EPT taxa, Dominant taxon%, Ephemeroptera%, Trichoptera%, mollusks%, Heptageniidae/Ephemeroptera; Hydropsychidae/ Trichoptera, Oligochaeta%, intolerant taxon% , tolerant taxon%, Collector%, Clingers%, Shannon-wiener index.) which belonged to six types were chosen to represent macroinvertebrate community structure by correlation analysis. Then, relationships between anthropogenic and physiography pressures and macroinvertebrate community structure variables were measured using redundancy analysis. Then, this study compared the relative influences of anthropogenic and physiographic pressures on macroinvertebrate community structure and the relative influences of anthropogenic pressures at reach, riparian and catchment scales by pRDA. The results showed all environmental factors explained 72.23% of the variation of macroinvertebrate community structure. In addition, a large proportion of the explained variability in macroinvertebrate community structure was related to anthropogenic pressures (48.9%) and to physiographic variables (11.8%), anthropogenic pressures at reach scale influenced most significantly macroinvertebrate community structure which explained 35.3% of the variation of macroinvertebrate community structure. pH, habitat, TN, CODMn, hardness, conductivity, total dissolved particle and ammonia influenced respectively explained 4%, 3.6%, 1.8%, 1.7%, 1.7%, 0.9%, 0.9% and 0.9% of the variation of macroinvertebrate community structure. The land use at riparian and catchment scale respectively explained 10% and 7% of the variation of macroinvertebrate community structure. Finally, the relationships of land use at catchment and riparian scales and water quality factors, hydrological indicators, habitat, substrate types were analyzed. This study supports the idea that human pressures effects on river macroinvertebrate communities are linked at spatial scales and must be considered jointly.

Origin of negative thermal expansion in Zn2GeO4 revealed by high pressure study

NASA Astrophysics Data System (ADS)

Cheng, Xuerui; Yuan, Jie; Zhu, Xiang; Yang, Kun; Liu, Miao; Qi, Zeming

2018-03-01

Zn2GeO4, as an open-framework structure compound, exhibits negative thermal expansion (NTE) below room temperature. In this work, we investigated the structural stability and phonon modes employing the x-ray diffraction and Raman spectroscopy under high pressure up to 23.0 GPa within a diamond anvil cell, and we observed that a pressure-induced irreversible amorphization took place around 10.1 GPa. Bulk modulus, pressure coefficients, and Grüneisen parameters were measured for the initial rhombohedral structure. Several low-frequency rigid-unit modes are found to have negative Grüneisen parameter, which accounts for the primary part of NTE in Zn2GeO4. These results further confirm the hypothesis that the pressure-induced amorphization and the negative thermal expansion are correlated phenomena.

Pressure induced structural phase transition of OsB 2: First-principles calculations

NASA Astrophysics Data System (ADS)

Ren, Fengzhu; Wang, Yuanxu; Lo, V. C.

2010-04-01

Orthorhombic OsB 2 was synthesized at 1000 °C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB 2. An analysis of the calculated enthalpy shows that orthorhombic OsB 2 can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6 3/ mmc structure (high-pressure phase) is stable for OsB 2. We expect the phase transition can be further confirmed by the experimental work.

Pressure-induced Td to 1T' structural phase transition in WTe 2

DOE PAGES

Zhou, Yonghui; Chen, Xuliang; Li, Nana; ...

2016-07-01

WTe 2 is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe 2. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cellmore » volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.« less

Correlation between structural change and electrical transport properties of Fe-doped chrysotile nanotubes under high pressure

NASA Astrophysics Data System (ADS)

Zhang, Junkai; Yang, Lili; Wu, Xiaoxin; Wei, Maobin; Liu, Yanqing; Gao, Chunxiao; Yang, Jinghai; Ma, Yanzhang

2018-04-01

Fe3+ doped chrysotile nanotubes (NTs) have been synthesized under controlled hydrothermal conditions, and have been characteristic of layered-walls and room-temperature ferromagnetism. High-pressure in situ impedance spectra and synchrotron XRD measurements are performed on Fe-doped chrysotile NTs to reveal the electrical transport and structural properties under compression. Sample resistance (R sum) was found to increase with the pressure elevation, accompanying the step decrease in the grain boundary relaxation frequency (f gb), which reflects the bandgap broadening and dipoles polarization weakening due to the application of pressure. Furthermore, it is found that both R sum and f gb change their pressure dependences at ~5.0 GPa, which is attributed to the nonlinear compressibility of c-axis and even the underlying lattice distortion of monoclinic structure obtained in the XRD observations.

Comparison of fish assemblages in two disjoined segments of an oxbow lake in relation to connectivity

USGS Publications Warehouse

Dembkowski, Daniel J.; Miranda, Leandro E.

2011-01-01

Disconnection between adjacent habitat patches is one of the most notable factors contributing to the decreased biotic integrity of global ecosystems. Connectivity is especially threatened in river–floodplain ecosystems in which channel modifications have disrupted the lateral links between the main river channel and floodplain lakes. In this study, we examined the interaction between the interconnectedness of floodplain lakes and main river channels and fish assemblage descriptors. Fish assemblages in two segments of an oxbow lake, one connected to and the other isolated from the Yazoo River, Mississippi, were estimated with daytime boat electrofishing during 2007–2010. The frequency of connection for the connected segment ranged from zero to seven individual events per year (mean, ∼2). The timing of most connection events reflected regional precipitation patterns. Greater species richness, diversity, and evenness were observed in the connected segment. Additionally, the connected segment had a greater abundance of piscivores and periodic life history strategists. All fishes collected solely in the connected segment were typically riverine in nature, whereas fishes collected only in the disconnected segment were more lacustrine adapted. These results suggest that periodic connection and the associated habitat heterogeneity that it provides are important for maintaining fish species richness and diversity in large-river floodplain lakes. We suggest that maintenance or restoration of connection be an integral part of fluvial ecosystem management plans.

APC/C-Cdc20 mediates deprotection of centromeric cohesin at meiosis II in yeast.

PubMed

Jonak, Katarzyna; Zagoriy, Ievgeniia; Oz, Tugce; Graf, Peter; Rojas, Julie; Mengoli, Valentina; Zachariae, Wolfgang

2017-06-18

Cells undergoing meiosis produce haploid gametes through one round of DNA replication followed by 2 rounds of chromosome segregation. This requires that cohesin complexes, which establish sister chromatid cohesion during S phase, are removed in a stepwise manner. At meiosis I, the separase protease triggers the segregation of homologous chromosomes by cleaving cohesin's Rec8 subunit on chromosome arms. Cohesin persists at centromeres because the PP2A phosphatase, recruited by the shugoshin protein, dephosphorylates Rec8 and thereby protects it from cleavage. While chromatids disjoin upon cleavage of centromeric Rec8 at meiosis II, it was unclear how and when centromeric Rec8 is liberated from its protector PP2A. One proposal is that bipolar spindle forces separate PP2A from Rec8 as cells enter metaphase II. We show here that sister centromere biorientation is not sufficient to "deprotect" Rec8 at meiosis II in yeast. Instead, our data suggest that the ubiquitin-ligase APC/C Cdc20 removes PP2A from centromeres by targeting for degradation the shugoshin Sgo1 and the kinase Mps1. This implies that Rec8 remains protected until entry into anaphase II when it is phosphorylated concurrently with the activation of separase. Here, we provide further support for this model and speculate on its relevance to mammalian oocytes.

APC/C-Cdc20 mediates deprotection of centromeric cohesin at meiosis II in yeast

PubMed Central

Jonak, Katarzyna; Oz, Tugce; Graf, Peter; Rojas, Julie; Mengoli, Valentina; Zachariae, Wolfgang

2017-01-01

ABSTRACT Cells undergoing meiosis produce haploid gametes through one round of DNA replication followed by 2 rounds of chromosome segregation. This requires that cohesin complexes, which establish sister chromatid cohesion during S phase, are removed in a stepwise manner. At meiosis I, the separase protease triggers the segregation of homologous chromosomes by cleaving cohesin's Rec8 subunit on chromosome arms. Cohesin persists at centromeres because the PP2A phosphatase, recruited by the shugoshin protein, dephosphorylates Rec8 and thereby protects it from cleavage. While chromatids disjoin upon cleavage of centromeric Rec8 at meiosis II, it was unclear how and when centromeric Rec8 is liberated from its protector PP2A. One proposal is that bipolar spindle forces separate PP2A from Rec8 as cells enter metaphase II. We show here that sister centromere biorientation is not sufficient to “deprotect” Rec8 at meiosis II in yeast. Instead, our data suggest that the ubiquitin-ligase APC/CCdc20 removes PP2A from centromeres by targeting for degradation the shugoshin Sgo1 and the kinase Mps1. This implies that Rec8 remains protected until entry into anaphase II when it is phosphorylated concurrently with the activation of separase. Here, we provide further support for this model and speculate on its relevance to mammalian oocytes. PMID:28514186

CaCO3-III and CaCO3-VI, high-pressure polymorphs of calcite: Possible host structures for carbon in the Earth's mantle

NASA Astrophysics Data System (ADS)

Merlini, M.; Hanfland, M.; Crichton, W. A.

2012-06-01

Calcite, CaCO3, undergoes several high pressure phase transitions. We report here the crystal structure determination of the CaCO3-III and CaCO3-VI high-pressure polymorphs obtained by single-crystal synchrotron X-ray diffraction. This new technical development at synchrotron beamlines currently affords the possibility of collecting single-crystal data suitable for structure determination in-situ at non-ambient conditions, even after multiphase transitions. CaCO3-III, observed in the pressure range 2.5-15 GPa, is triclinic, and it presents two closely related structural modifications, one, CaCO3-III, with 50 atoms in the unit cell [a=6.281(1) Å, b=7.507(2) Å, c=12.516(3) Å, α=93.76(2)°, β=98.95(2)°, γ=106.49(2)°, V=555.26(20) Å3 at 2.8 GPa], the second, CaCO3-IIIb, with 20 atoms [a=6.144(3) Å, b=6.3715(14) Å, c=6.3759(15) Å, α= 93.84(2)°, β=107.34(3)°, γ=107.16(3)°, V=224.33(13) Å3 at 3.1 GPa]. Different pressure-time experimental paths can stabilise one or the other polymorph. Both structures are characterised by the presence of non-coplanar CO3 groups. The densities of CaCO3-III (2.99 g/cm3 at 2.8 GPa) and CaCO3-IIIb (2.96 g/cm3 at 3.1 GPa) are lower than aragonite, in agreement with the currently accepted view of aragonite as the thermodynamically stable Ca-carbonate phase at these pressures. The presence of different cation sites, with variable volume and coordination number (7-9), suggests however that these structures have the potential to accommodate cations with different sizes without introducing major structural strain. Indeed, this structure can be adopted by natural Ca-rich carbonates, which often exhibit compositions deviating from pure calcite. Mg-calcites are found both in nature (Frezzotti et al., 2011) and in experimental syntheses at conditions corresponding to deep subduction environments (Poli et al., 2009). At these conditions, the low pressure rhombohedral calcite structure is most unlikely to be stable, and, at the same time, Mg and Fe solubility in aragonite is hindered energetically in the 9-fold coordination site. Above 15 GPa, and up to the maximum pressure investigated (40 GPa), we observe the high-pressure polymorph CaCO3-VI, triclinic [a=3.3187(12) Å, b=4.8828(14) Å, c=5.5904(14) Å, α=103.30(2)°, β=94.73(2)°, γ=89.21(2)°, V=87.86(20) Å3 at 30.4 GPa] with 10 atoms in the unit cell. It is characterised by coplanar CO3 groups but the structure is no longer layered, as in the lower pressure polymorphs. The density of the CaCO3-VI structure (3.78 g/cm3 at 30.4 GPa) is higher than aragonite. For this reason it could be supposed that a region may exist where this polymorph replaces aragonite in the Earth's intermediate mantle. The lower coordination number for the Ca site [7+2] instead of [9] in aragonite suggests that this structure could be easily adopted by an extended solid-solution range from calcite towards the dolomite [CaMg(CO3)2]-ankerite [CaFe(CO3)2] compositional join. The transitions from calcite to CaCO3-III, CaCO3-IIIb and CaCO3-VI are perfectly reversible and after pressure release we always observe the calcite structure, with the sample recovered as a single-crystal. Indeed, it is highly unlikely that these structures can be observed in samples recovered from high-pressure environments.

First principles investigation of structural, mechanical, dynamical and thermodynamic properties of AgMg under pressure

NASA Astrophysics Data System (ADS)

Cui, Rong Hua; Chao Dong, Zheng; Gui Zhong, Chong

2017-12-01

The effects of pressure on the structural, mechanical, dynamical and thermodynamic properties of AgMg have been investigated using first principles based on density functional theory. The optimized lattice constants agree well with previous experimental and theoretical results. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature under pressures were calculated. The calculated results of Cauchy pressure and B/G ratio indicate that AgMg shows ductile nature. Phonon dispersion curves suggest the dynamical stability of AgMg. The pressure dependent behavior of thermodynamic properties are calculated, the Helmholtz free energy and internal energy increase with increase of pressure, while entropy and heat capacity decrease.

Effect of pressure on the atomic volume of Ga and Tl up to 68 GPa

NASA Astrophysics Data System (ADS)

Schulte, Olaf; Holzapfel, Wilfried B.

1997-04-01

The elemental metals Ga and Tl are studied under pressure in a diamond anvil cell by energy dispersive x-ray diffraction. While Tl remains in the high-pressure cF4 structure up to the highest pressures achieved, several phase transitions are observed in Ga. Different equation-of-state (EOS) forms are fitted to the experimental data. A detailed analysis of the data shows that a simple first-order EOS form can describe the isothermal pressure-volume behavior of all the phases for Ga as well as for Tl. Furthermore, a comparison of the structural behavior under pressure is made for all the group-IIIA elements of the Periodic Table.

Exotic stable cesium polynitrides at high pressure

DOE PAGES

Peng, Feng; Han, Yunxia; Liu, Hanyu; ...

2015-11-19

New polynitrides containing metastable forms of nitrogen are actively investigated as potential high energy-density materials. Using a structure search method based on the CALYPSO methodology, we investigated the stable stoichiometries and structures of cesium polynitrides at high pressures. Along with the CsN 3, we identified five new stoichiometric compounds (Cs 3N, Cs 2N, CsN, CsN 2, and CsN 5) with interesting structures that may be experimentally synthesizable at modest pressures (i.e., less than 50 GPa). Nitrogen species in the predicted structures have various structural forms ranging from single atom (N) to highly endothermic molecules (N 2, N 3 , Nmore » 4, N 5, N 6) and chains (N ∞). Polymeric chains of nitrogen were found in the high-pressure C2/c phase of CsN 2. This structure contains a substantially high content of single N-N bonds that exceeds the previously known nitrogen chains in pure forms, and also exhibit metastability at ambient conditions. We also identified a very interesting CsN crystal that contains novel N 4 4- anion. In conclusion, to our best knowledge, this is the first time a charged N 4 species being reported. Results of the present study suggest that it is possible to obtain energetic polynitrogens in main-group nitrides under high pressure.« less

Ion specific 2D to 3D structural modification of Langmuir monolayer at lower surface pressure

NASA Astrophysics Data System (ADS)

Das, Kaushik; Kundu, Sarathi

2017-05-01

2D to 3D structural transformation of stearic acid Langmuir monolayer in presence of Ca2+ and Zn2+ ions at lower surface pressure (≈25 mN/m) has been studied at lower (pH ≈ 6.8) and higher (pH ≈ 9.5) subphase pH. Generally, 2D to 3D structural transformation of monolayer occurs at higher surface pressure (>50 mN/m) after collapse point which can be identified from surface pressure (π) vs. specific molecular area (A) isotherms. In presence of Ca2+ ions and for both lower and higher subphase pH, stearic acid monolayer remains as 2D monolayer at that lower surface pressure as confirmed from the Atomic Force Microscopy (AFM) studies on the films deposited at π ≈ 25mN/m. However, in presence of Zn2+ at higher subphase pH, stearic acid monolayer shows 2D to 3D structural transformation where less covered bilayer-like structure forms on top of the monolayer as obtained from the AFM studies. Fourier transform infrared (FTIR) spectroscopy results reveal that formation of relatively more amount of bidentate bridging coordination of metal carboxylate headgroup may be the key reason of such 2D to 3D structural transformation for Zn2+.

Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na{sub 3}OBr and Na{sub 4}OI{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Yonggang, E-mail: yyggwang@gmail.com, E-mail: yangwg@hpstar.ac.cn, E-mail: yusheng.zhao@unlv.edu; Institute of Nanostructured Functional Materials, Huanghe Science and Technology College, Zhengzhou, Henan 450006; High Pressure Synergetic Consortium

2016-01-14

The structure stability under high pressure and thermal expansion behavior of Na{sub 3}OBr and Na{sub 4}OI{sub 2}, two prototypes of alkali-metal-rich antiperovskites, were investigated by in situ synchrotron X-ray diffraction techniques under high pressure and low temperature. Both are soft materials with bulk modulus of 58.6 GPa and 52.0 GPa for Na{sub 3}OBr and Na{sub 4}OI{sub 2}, respectively. The cubic Na{sub 3}OBr structure and tetragonal Na{sub 4}OI{sub 2} with intergrowth K{sub 2}NiF{sub 4} structure are stable under high pressure up to 23 GPa. Although being a characteristic layered structure, Na{sub 4}OI{sub 2} exhibits nearly isotropic compressibility. Negative thermal expansion was observed at lowmore » temperature range (20–80 K) in both transition-metal-free antiperovskites for the first time. The robust high pressure structure stability was examined and confirmed by first-principles calculations among various possible polymorphisms qualitatively. The results provide in-depth understanding of the negative thermal expansion and robust crystal structure stability of these antiperovskite systems and their potential applications.« less

Exotic stable cesium polynitrides at high pressure

PubMed Central

Peng, Feng; Han, Yunxia; Liu, Hanyu; Yao, Yansun

2015-01-01

New polynitrides containing metastable forms of nitrogen are actively investigated as potential high-energy-density materials. Using a structure search method based on the CALYPSO methodology, we investigated the stable stoichiometries and structures of cesium polynitrides at high pressures. Along with the CsN3, we identified five new stoichiometric compounds (Cs3N, Cs2N, CsN, CsN2, and CsN5) with interesting structures that may be experimentally synthesizable at modest pressures (i.e., less than 50 GPa). Nitrogen species in the predicted structures have various structural forms ranging from single atom (N) to highly endothermic molecules (N2, N3, N4, N5, N6) and chains (N∞). Polymeric chains of nitrogen were found in the high-pressure C2/c phase of CsN2. This structure contains a substantially high content of single N-N bonds that exceeds the previously known nitrogen chains in pure forms, and also exhibit metastability at ambient conditions. We also identified a very interesting CsN crystal that contains novel N44− anion. To our best knowledge, this is the first time a charged N4 species being reported. Results of the present study suggest that it is possible to obtain energetic polynitrogens in main-group nitrides under high pressure. PMID:26581175

Crystal structure of simple metals at high pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Degtyareva, Olga

2010-10-22

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structuresmore » found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.« less

Pressure variation of Rashba spin splitting toward topological transition in the polar semiconductor BiTeI

NASA Astrophysics Data System (ADS)

Ideue, T.; Checkelsky, J. G.; Bahramy, M. S.; Murakawa, H.; Kaneko, Y.; Nagaosa, N.; Tokura, Y.

2014-10-01

BiTeI is a polar semiconductor with gigantic Rashba spin-split bands in bulk. We have investigated the effect of pressure on the electronic structure of this material via magnetotransport. Periods of Shubunikov-de Haas (SdH) oscillations originating from the spin-split outer Fermi surface and inner Fermi surface show disparate responses to pressure, while the carrier number derived from the Hall effect is unchanged with pressure. The associated parameters which characterize the spin-split band structure are strongly dependent on pressure, reflecting the pressure-induced band deformation. We find the SdH oscillations and transport response are consistent with the theoretically proposed pressure-induced band deformation leading to a topological phase transition. Our analysis suggests the critical pressure for the quantum phase transition near Pc=3.5 GPa.

Pressure Induced Liquid-to-Liquid Transition in Zr-based Supercooled Melts and Pressure Quenched Glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dmowski, W.; Gierlotka, S.; Wang, Z.

Through high-energy x-ray diffraction and atomic pair density function analysis we find that Zr-based metallic alloy, heated to the supercooled liquid state under hydrostatic pressure and then quenched to room temperature, exhibits a distinct glassy structure. The PDF indicates that the Zr-Zr distances in this glass are significantly reduced compared to those quenched without pressure. Annealing at the glass transition temperature at ambient pressure reverses structural changes and the initial glassy state is recovered. This result suggests that pressure causes a liquid-to-liquid phase transition in this metallic alloy supercooled melt. Such a pressure induced transition is known for covalent liquids,more » but has not been observed for metallic liquids. The High Pressure Quenched glasses are stable in ambient conditions after decompression.« less

High-pressure studies with x-rays using diamond anvil cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shen, Guoyin; Mao, Ho Kwang

2016-11-22

Pressure profoundly alters all states of matter. The symbiotic development of ultrahigh-pressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; and synchrotron x-ray techniques, to probe materials' properties in situ, has enabled the exploration of rich high-pressure (HP) science. In this article, we first introduce the essential concept of diamond anvil cell technology, together with recent developments and its integration with other extreme environments. We then provide an overview of the latest developments in HP synchrotron techniques, their applications, and current problems, followed by a discussion of HP scientific studies using x-rays in the key multidisciplinary fields. Thesemore » HP studies include: HP x-ray emission spectroscopy, which provides information on the filled electronic states of HP samples; HP x-ray Raman spectroscopy, which probes the HP chemical bonding changes of light elements; HP electronic inelastic x-ray scattering spectroscopy, which accesses high energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons, and their dispersions; HP resonant inelastic x-ray scattering spectroscopy, which probes shallow core excitations, multiplet structures, and spin-resolved electronic structure; HP nuclear resonant x-ray spectroscopy, which provides phonon densities of state and time-resolved Mössbauer information; HP x-ray imaging, which provides information on hierarchical structures, dynamic processes, and internal strains; HP x-ray diffraction, which determines the fundamental structures and densities of single-crystal, polycrystalline, nanocrystalline, and non-crystalline materials; and HP radial x-ray diffraction, which yields deviatoric, elastic and rheological information. Integrating these tools with hydrostatic or uniaxial pressure media, laser and resistive heating, and cryogenic cooling, has enabled investigations of the structural, vibrational, electronic, and magnetic properties of materials over a wide range of pressure-temperature conditions.« less

High-pressure studies with x-rays using diamond anvil cells

NASA Astrophysics Data System (ADS)

Shen, Guoyin; Mao, Ho Kwang

2017-01-01

Pressure profoundly alters all states of matter. The symbiotic development of ultrahigh-pressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; and synchrotron x-ray techniques, to probe materials’ properties in situ, has enabled the exploration of rich high-pressure (HP) science. In this article, we first introduce the essential concept of diamond anvil cell technology, together with recent developments and its integration with other extreme environments. We then provide an overview of the latest developments in HP synchrotron techniques, their applications, and current problems, followed by a discussion of HP scientific studies using x-rays in the key multidisciplinary fields. These HP studies include: HP x-ray emission spectroscopy, which provides information on the filled electronic states of HP samples; HP x-ray Raman spectroscopy, which probes the HP chemical bonding changes of light elements; HP electronic inelastic x-ray scattering spectroscopy, which accesses high energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons, and their dispersions; HP resonant inelastic x-ray scattering spectroscopy, which probes shallow core excitations, multiplet structures, and spin-resolved electronic structure; HP nuclear resonant x-ray spectroscopy, which provides phonon densities of state and time-resolved Mössbauer information; HP x-ray imaging, which provides information on hierarchical structures, dynamic processes, and internal strains; HP x-ray diffraction, which determines the fundamental structures and densities of single-crystal, polycrystalline, nanocrystalline, and non-crystalline materials; and HP radial x-ray diffraction, which yields deviatoric, elastic and rheological information. Integrating these tools with hydrostatic or uniaxial pressure media, laser and resistive heating, and cryogenic cooling, has enabled investigations of the structural, vibrational, electronic, and magnetic properties of materials over a wide range of pressure-temperature conditions.

Experimental Analyses of Flow Field Structures around Clustered Linear Aerospike Nozzles

NASA Astrophysics Data System (ADS)

Taniguchi, Mashio; Mori, Hideo; Nishihira, Ryutaro; Niimi, Tomohide

2005-05-01

An aerospike nozzle has been expected as a candidate for an engine of a reusable space shuttle to respond to growing demand for rocket-launching and its cost reduction. In this study, the flow field structures in any cross sections around clustered linear aerospike nozzles are visualized and analyzed, using laser induced fluorescence (LIF) of NO seeded in the carrier gas N2. Since flow field structures are affected mainly by pressure ratio (Ps/Pa, Ps: the source pressure in a reservoir, Pa: the ambient pressure in the vacuum chamber), the clustered linear aerospike nozzle is set inside a vacuum chamber to carry out the experiments in the wide range of pressure ratios from 75 to 200. Flow fields are visualized in several cross-sections, demonstrating the complicated three-dimensional flow field structures. Pressure sensitive paint (PSP) of PtTFPP bound by poly-IBM-co-TFEM is also applied to measurement of the complicated pressure distribution on the spike surface, and to verification of contribution of a truncation plane to the thrust. Finally, to examine the effect of the sidewalls attached to the aerospike nozzle, the flow fields around the nozzle with the sidewalls are compared with those without sidewalls.

High pressure effects on allergen food proteins.

PubMed

Somkuti, Judit; Smeller, László

2013-12-15

There are several proteins, which can cause allergic reaction if they are inhaled or ingested. Our everyday food can also contain such proteins. Food allergy is an IgE-mediated immune disorder, a growing health problem of great public concern. High pressure is known to affect the structure of proteins; typically few hundred MPa pressure can lead to denaturation. That is why several trials have been performed to alter the structure of the allergen proteins by high pressure, in order to reduce its allergenicity. Studies have been performed both on simple protein solutions and on complex food systems. Here we review those allergens which have been investigated under or after high pressure treatment by methods capable of detecting changes in the secondary and tertiary structure of the proteins. We focus on those allergenic proteins, whose structural changes were investigated by spectroscopic methods under pressure in correlation with the observed allergenicity (IgE binding) changes. According to this criterion we selected the following allergen proteins: Mal d 1 and Mal d 3 (apple), Bos d 5 (milk), Dau c 1 (carrot), Gal d 2 (egg), Ara h 2 and Ara h 6 (peanut), and Gad m 1 (cod). Copyright © 2013 Elsevier B.V. All rights reserved.

Studies on the structural stability of Co2P2O7 under pressure

NASA Astrophysics Data System (ADS)

Wang, W. P.; Pang, H.; Jin, M. L.; Shen, X.; Yao, Y.; Wang, Y. G.; Li, Y. C.; Li, X. D.; Jin, C. Q.; Yu, R. C.

2018-05-01

The crystal structural evolution of Co2P2O7 was studied by using in situ high pressure angle dispersive x-ray diffraction with synchrotron radiation. The results demonstrate that the α phase of Co2P2O7 goes through a partially irreversible structural transformation to β phase under pressure. The pressure is conductive to reduce the longest Cosbnd O bond length of the α phase, and then more uniform Cosbnd O bonds and regular hexagonal arrangement of CoO6 octahedra of the β phase are favored. According to the Birch-Murnaghan equation, the fitted bulk modulus B0 is 158.1(±5.6) GPa for α phase and 276.5(±6.5) GPa for β phase. Furthermore, the first-principles calculations show that these two phases of Co2P2O7 have almost equal total energies, and also have similar band structures and spin-polarized density of states at their ground states. This may be the reason why these two phases of Co2P2O7 can coexist in the pressure released state. It is found that the band gap energies decrease with increasing pressure for both phases.

Synthesis of monoclinic IrTe 2 under high pressure and its physical properties

DOE PAGES

Li, X.; Yan, J. -Q.; Singh, D. J.; ...

2015-10-12

In a pressure-temperature (P-T) diagram for synthesizing IrTe 2 compounds, the well-studied trigonal (H) phase with the CdI 2-type structure is stable at low pressures. The superconducting cubic (C) phase can be synthesized under higher temperatures and pressures. A rhombohedral phase with the crystal structure similar to the C phase can be made at ambient pressure; but the phase contains a high concentration of Ir deficiency. Here, we report that a rarely studied monoclinic (M) phase can be stabilized in narrow ranges of pressure and temperature in this P-T diagram. Moreover, the peculiar crystal structure of the M-IrTe 2 eliminatesmore » the tendency to form Ir-Ir dimers found in the H phase. The M phase has been fully characterized by structural determination and measurements of electrical resistivity, thermoelectric power, DC magnetization, and specific heat. These physical properties have been compared with those in the H and C phases of Ir 1-xTe 2. Finally, we present magnetic and transport properties and specific heat of the M-IrTe 2 can be fully justified by calculations with the density-functional theory.« less

Micro-structure and Air-tightness of Squeeze Casting Motor housing for New Energy Vehicle

NASA Astrophysics Data System (ADS)

Jiang, Y. F.; Kang, Z. Q.; Jiang, W. F.; Wang, K. W.; Sha, D. L.; Li, M. L.; Sun, J.

2018-05-01

In order to improve the performance of automobile parts, the influence of squeeze casting process parameters on casting defects, material structure and air-tightness of aluminum alloy motor housing for new energy vehicle was studied. The results show that the density of the castings increases with the increase in pressure and mold temperature. With increase in pouring temperature, it increases first and then decreases. Pressure has the greatest influence on the density of the castings. Under a certain pressure, with moderate increase in casting temperature and mold temperature, the grain growth begins to increase; the dendrites become less, the new α - Al grains are spherical and granular, the micro-structure is uniform. Also, with increase in pressure, this effect is more pronounced, the air-tightness of castings improve. In conclusion, when the pressure is 110MPa, pouring temperature is 680° C, mold temperature is 280° C, pressure holding for 30s, and punch speed of 0.1m/s, there is no clear shrinkage in the casting, the structure is uniform, the qualified rate of air-tightness of production reaches 86%, and the performance is excellent.

Pressure-induced structural transition of mature HIV-1 protease from a combined NMR/MD simulation approach.

PubMed

Roche, Julien; Louis, John M; Bax, Ad; Best, Robert B

2015-12-01

We investigate the pressure-induced structural changes in the mature human immunodeficiency virus type 1 protease dimer, using residual dipolar coupling (RDC) measurements in a weakly oriented solution. (1)DNH RDCs were measured under high-pressure conditions for an inhibitor-free PR and an inhibitor-bound complex, as well as for an inhibitor-free multidrug resistant protease bearing 20 mutations (PR20). While PR20 and the inhibitor-bound PR were little affected by pressure, inhibitor-free PR showed significant differences in the RDCs measured at 600 bar compared with 1 bar. The structural basis of such changes was investigated by MD simulations using the experimental RDC restraints, revealing substantial conformational perturbations, specifically a partial opening of the flaps and the penetration of water molecules into the hydrophobic core of the subunits at high pressure. This study highlights the exquisite sensitivity of RDCs to pressure-induced conformational changes and illustrates how RDCs combined with MD simulations can be used to determine the structural properties of metastable intermediate states on the folding energy landscape. Published 2015. This article is a U.S. Government work and is in the public domain in the USA.

A first-principles study on new high-pressure metastable polymorphs of MoO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Becker, Nils; Dronskowski, Richard; Jülich-Aachen Research Alliance

The pressure-dependence of the stabilities of several MoO{sub 2} phases has been investigated by density-functional theory (GGA/PBE/PAW). Out of a set of 15 MX{sub 2} structures, the [SnO{sub 2}(II)], [α-PbO{sub 2}], and a modified rutile structure type were identified as possible metastable MoO{sub 2} polymorphs based on the analysis of thermodynamic properties and dynamic stability. High-pressure calculations suggest an orthorhombic TiO{sub 2} structure, dubbed [ortho-TiO{sub 2}], as a high-pressure polymorph at around 25 GPa. Furthermore, we find that the previously reported rutile-type MoO{sub 2} may be understood as a modified rutile type similar to the [VO{sub 2}] structure. - Graphicalmore » abstract: First-principles electronic structure and thermochemical calculations reveal four structure candidates as possible metastable polymorphs of MoO{sub 2}. Most promising is a distorted rutile-type similar to the known [VO{sub 2}] structure. An orthorhombic polymorph is proposed as a high-pressure polymorph. Display Omitted - Highlights: • Three possible metastable structure candidates for MoO{sub 2}. • Undistorted rutile type is improbable, a new distorted rutile-type MoO{sub 2} was suggested. • Orthorhombic phase of MoO{sub 2} (ortho-TiO{sub 2} type) should form at 25 GPa. • ab initio thermochemical data provided for MoO{sub 2}.« less

Pressure-induced magneto-structural transition in iron via a modified solid-state nudged elastic band method

NASA Astrophysics Data System (ADS)

Zarkevich, Nikolai A.; Johnson, Duane D.

2015-03-01

Materials under pressure may exhibit critical electronic and structural transitions that affect equation of states, as known for superconductors and the magneto-structural transformations of iron with both geophysical and planetary implications. While experiments often use constant-pressure (diamond-anvil cell, DAC) measurements, many theoretical results address a constant-volume transitions, which avoid issues with magnetic collapse but cannot be directly compared to experiment. We establish a modified solid-state nudge elastic band (MSS-NEB) method to handle magnetic systems that may exhibit moment (and volume) collapse during transformation. We apply it to the pressure-induced transformation in iron between the low-pressure body-centered cubic (bcc) and the high-pressure hexagonal close-packed (hcp) phases, find the bcc-hcp equilibrium coexistence pressure and a transitional pathway, and compare to shock and DAC experiments. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under contract DE-AC02-07CH11358.

Disproportionation of marokite at high pressures and temperatures with geophysical implications

NASA Astrophysics Data System (ADS)

Liu, Lin-gun

1983-07-01

Natural marokite (CaMn 2O 4) has been studied at high pressures and temperatures using a diamond-anvil press coupled with laser heating in the pressure range 100-250 kbar. A mixture of marokite, CaMnO 3 (perovskite) and MnO (rocksalt) has been observed in all runs in the above pressure range by X-ray diffraction study of the quenched samples. It was interpreted that marokite disproportionates into the mixture CaMnO 3 (perovskite) + MnO (rocksalt) at pressures below 100 kbar. A general comparison of the molar volume for all known compounds having the marokite-related structures (including CaFe 2O 4 and CaTi 2O 4) with those for a mixture of perovskite plus rocksalt structures suggested that the mixture is more stable than the marokite-related structures at high pressures, as confirmed by the present experimental result. The CaFe 2O 4-modification of common nepheline (NaAlSiO 4) is also suggested to be unstable relative to the component oxides of α-NaAlO 2 + SiO 2 (stishovite) at high pressures.

High pressure effects on a trimetallic Mn(II/III) SMM.

PubMed

Prescimone, Alessandro; Sanchez-Benitez, Javier; Kamenev, Konstantin V; Moggach, Stephen A; Lennie, Alistair R; Warren, John E; Murrie, Mark; Parsons, Simon; Brechin, Euan K

2009-09-28

A combined study of the high pressure crystallography and high pressure magnetism of the complex [Mn3(Hcht)2(bpy)4](ClO4)3.Et2O.2MeCN (1.Et2O.2MeCN) (H3cht is cis,cis-1,3,5-cyclohexanetriol) is presented in an attempt to observe and correlate pressure induced changes in its structural and physical properties. At 0.16 GPa the complex 1.Et2O.2MeCN loses all associated solvent in the crystal lattice, becoming 1. At higher pressures structural distortions occur changing the distances between the metal centres and the bridging oxygen atoms making the magnetic exchange between the manganese ions weaker. No significant variations are observed in the Jahn-Teller axis of the only Mn(III) present in the structure. High pressure dc chiMT plots display a gradual decrease in both the low temperature value and slope. Simulations show a decrease in J with increasing pressure although the ground state is preserved. Magnetisation data do not show any change in |D|.

Structural phase transitions in SrTiO 3 nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Han; Liu, Sizhan; Scofield, Megan E.

2017-07-31

Pressure dependent structural measurements on monodispersed nanoscale SrTiO3 samples with average diameters of 10 to ~80 nm were conducted to enhance the understanding of the structural phase diagram of nanoscale SrTiO3. A robust pressure independent polar structure was found in the 10 nm sample for pressures up to 13 GPa, while a size dependent cubic to tetragonal transition occurs (at P = Pc) for larger particle sizes. The results suggest that the growth of ~10 nm STO particles on substrates with significant lattice mismatch may maintain a polar state for a large range of strain values, possibly enabling device use.

Group-III elements under high pressure.

NASA Astrophysics Data System (ADS)

Simak, S. I.; Haussermann, U.; Ahuja, R.; Johansson, B.

2000-03-01

At ambient conditions the Group-III elements Ga and In attain unusual open ground-state crystal structures. Recent experiments have discovered that Ga under high pressure transforms into the face-centered (fcc) cubic close-packed structure, while such a transition for In has so far not been observed. We offer a simple explanation for such different behavior based on results from first principles calculations. We predict a so far undiscovered transition of In to the fcc structure at extreme pressures and show that the structure determining mechanism originates from the degree of s-p mixing of the valence orbitals. A unified bonding picture for the Group-III elements is discussed.

Predicting vibratory stresses from aero-acoustic loads

NASA Astrophysics Data System (ADS)

Shaw, Matthew D.

Sonic fatigue has been a concern of jet aircraft engineers for many years. As engines become more powerful, structures become more lightly damped and complex, and materials become lighter, stiffer, and more complicated, the need to understand and predict structural response to aeroacoustic loads becomes more important. Despite decades of research, vibration in panels caused by random pressure loads, such as those found in a supersonic jet, is still difficult to predict. The work in this research improves on current prediction methods in several ways, in particular for the structural response due to wall pressures induced by supersonic turbulent flows. First, solutions are calculated using time-domain input pressure loads that include shock cells and their interaction with turbulent flow. The solutions include both mean (static) and oscillatory components. Second, the time series of stresses are required for many fatigue assessment counting algorithms. To do this, a method is developed to compute time-dependent solutions in the frequency domain. The method is first applied to a single-degree-of-freedom system. The equations of motion are derived and solved in both the frequency domain and the time domain. The pressure input is a random (broadband) signal representative of jet flow. The method is then applied to a simply-supported beam vibrating in flexure using a line of pressure inputs computed with computational fluid dynamics (CFD). A modal summation approach is used to compute structural response. The coupling between the pressure field and the structure, through the joint acceptance, is reviewed and discussed for its application to more complicated structures. Results from the new method and from a direct time domain method are compared for method verification. Because the match is good and the new frequency domain method is faster computationally, it is chosen for use in a more complicated structure. The vibration of a two-dimensional panel loaded by jet nozzle discharge flow is addressed. The surface pressures calculated at Pratt and Whitney using viscous and compressible CFD are analyzed and compared to surface pressure measurements made at the United Technologies Research Center (UTRC). A structural finite element model is constructed to represent a flexible panel also used in the UTRC setup. The mode shapes, resonance frequencies, modal loss factors, and surface pressures are input into the solution method. Displacement time series and power spectral densities are computed and compared to measurement and show good agreement. The concept of joint acceptance is further addressed for two-dimensional plates excited by supersonic jet flow. Static and alternating stresses in the panel are also computed, and the most highly stressed modes are identified. The surface pressures are further analyzed in the wavenumber domain for insight into the physics of sonic fatigue. Most of the energy in the wall pressure wavenumber-frequency spectrum at subsonic speeds is in turbulent structures near the convective wavenumber. In supersonic flow, however, the shock region dominates the spectrum at low frequencies, but convective behavior is still dominant at higher frequencies. When the forcing function wavenumber energy overlaps the modal wavenumbers, the acceptance of energy by the structure from the flow field is greatest. The wavenumber analysis suggests a means of designing structures to minimize overlap of excitation and structural wavenumber peaks to minimize vibration and sonic fatigue.

Energy balance during underwater implosion of ductile metallic cylinders.

PubMed

Chamberlin, Ryan E; Guzas, Emily L; Ambrico, Joseph M

2014-11-01

Energy-based metrics are developed and applied to a numerical test case of implosion of an underwater pressure vessel. The energy metrics provide estimates of the initial energy in the system (potential energy), the energy released into the fluid as a pressure pulse, the energy absorbed by the imploding structure, and the energy absorbed by air trapped within the imploding structure. The primary test case considered is the implosion of an aluminum cylinder [diameter: 2.54 cm (1 in.), length: 27.46 cm (10.81 in.)] that collapses flat in a mode-2 shape with minimal fracture. The test case indicates that the structure absorbs the majority (92%) of the initial energy in the system. Consequently, the energy emitted as a pressure pulse into the fluid is a small fraction, approximately 5%, of the initial energy. The energy absorbed by the structure and the energy emitted into the fluid are calculated for additional simulations of underwater pressure vessel implosions. For all cases investigated, there is minimal fracture in the collapse, the structure absorbs more than 80% of the initial energy of the system, and the released pressure pulse carries away less than 6% of the initial energy.

Enhanced superconductivity in SnSb under pressure: a first principles study

NASA Astrophysics Data System (ADS)

Sreenivasa Reddy, P. V.; Kanchana, V.

2017-10-01

First principles electronic structure calculations reveal both SnP and SnSb to be stable in the NaCl structure. In SnSb, a first order phase transition from NaCl to CsCl type structure is observed at around 13 GPa, which is also confirmed from enthalpy calculations and agrees well with experimental and other theoretical reports. Calculations of the phonon spectra, and hence the electron-phonon coupling λep and superconducting transition temperature T c, were performed at zero pressure for both the compounds, and at high pressure for SnSb. These calculations report Tc of 0.614 K and 3.083 K for SnP and SnSb respectively, in the NaCl structure—in good agreement with experiment—whilst at the transition pressure, in the CsCl structure, a drastically increased value of T c around 9.18 K (9.74 K at 20 GPa) is found for SnSb, together with a dramatic increase in the electronic density of states at this pressure. The lowest energy acoustic phonon branches in each structure also demonstrate some softening effects, which are well addressed in this work.

Effect of pressure on secondary structure of proteins under ultra high pressure liquid chromatographic conditions.

PubMed

Makarov, Alexey; LoBrutto, Rosario; Karpinski, Paul

2013-11-29

There are several spectroscopic techniques such as IR and CD, that allow for analyzing protein secondary structure in solution. However, a majority of these techniques require using purified protein, concentrated enough in the solution, to produce a relevant spectrum. Fundamental principles for the usage of reversed-phase ultra high pressure liquid chromatography (UHPLC) as an alternative technique to study protein secondary structures in solution were investigated. Several "model" proteins, as well as several small ionizable and neutral molecules, were used for these studies. The studies were conducted with UHPLC in isocratic mode, using premixed mobile phases at constant flow rate and temperature. The pressure was modified by a backpressure regulator from about 6000psi to about 12,000psi. It was found that when using a mobile phase composition at which proteins were fully denatured (loss of alpha-helix secondary structure), the retention factors of the proteins increased upon pressure increase in the same manner as non-proteins. When using a mobile phase composition in which proteins were not fully denatured, it was observed that the retention factors of the proteins displayed a much steeper (by one order of magnitude) increase in retention upon pressure increase. It was concluded that in a mobile phase in which the protein is not initially fully denatured, the increase of pressure may facilitate the folding back of the protein to its native state (alpha-helix secondary structure). The impact of different mobile phase compositions on the denaturation of the proteins was studied using CD (Circular Dichroism). Moreover, the effect of flow rate on retention of proteins and small molecules was studied at constant pressure on the different pore size silicas and the impact of internal frictional heating was evaluated. Copyright © 2013 Elsevier B.V. All rights reserved.

X-ray diffraction investigation of amorphous calcium phosphate and hydroxyapatite under ultra-high hydrostatic pressure

NASA Astrophysics Data System (ADS)

Lam, Elisa; Gu, Qinfen; Swedlund, Peter J.; Marchesseau, Sylvie; Hemar, Yacine

2015-11-01

The changes in the crystal structures of synthetically prepared amorphous calcium phosphate (ACP) and hydroxyapatite (HAP) in water (1:1 mass ratio) were studied by synchrotron X-ray diffraction (XRD) under ultra-high hydrostatic pressures as high as 2.34 GPa for ACP and 4 GPa for HAP. At ambient pressure, the XRD patterns of the ACP and HAP samples in capillary tubes and their environmental scanning electron micrographs indicated amorphous and crystalline characteristics for ACP and HAP, respectively. At pressures greater than 0.25 GPa, an additional broad peak was observed in the XRD pattern of the ACP phase, indicating a partial phase transition from an amorphous phase to a new high-pressure amorphous phase. The peak areas and positions of the ACP phase, as obtained through fitting of the experimental data, indicated that the ACP exhibited increased pseudo-crystalline behavior at pressures greater than 0.96 GPa. Conversely, no structural changes were observed for the HAP phase up to the highest applied pressure of 4 GPa. For HAP, a unit-cell reduction during compression was evidenced by a reduction in both refined lattice parameters a and c. Both ACP and HAP reverted to their original structures when the pressure was fully released to ambient pressure.

Controlling Structure and Properties of High Surface Area Nonwoven Materials via Hydroentangling

NASA Astrophysics Data System (ADS)

Luzius, Dennis

Hydroentangling describes a technique using a series of high-velocity water jets to mechanically interlock and entangle fibers. Over the last decades researchers worked on a fundamental understanding of the process and the factors influencing the properties of the final nonwoven material. Recent studies discovered hydroentangling to be capable to create unique, knot-like structures characterized by high- and low density regions, which are believed to have interesting properties for filtration applications. However, just little is known about the impact of hydroentangling parameters on the properties of filtration media to this day. In this study we report on the effect of various hydroentangling parameters, such as jet spacing, manifold pressure, number of manifolds but also specific energy on the structure and properties of high surface area nonwoven materials. Latter was achieved by different bicomponent fiber technologies and subsequent treatments removing the sacrificial compound from the structure. The highest BET surface area was measured to be 3.5 m2 g-1 and the smallest mean fiber size about 0.5 mum. Hydroentangling with large jet spacing was found to be a parameter significantly enhancing the filtration properties of caustic-treated island-in-the-sea nonwoven materials. Moreover, improved capture efficiencies and reduced pressure drops were achieved by reducing the manifold pressure and therefore specific energy during hydroentangling. Jet spacing but not island count was found to be the dominant factor influencing the structure and properties of island-in-the-sea nonwovens. Contrary to our initial expectations increasing the island count and thus decreasing the fiber size did not result in better filtration properties. Mixed media nonwoven structures made from homocomponent and island-in-the-sea fibers were found to have lower densities, higher air permeabilities and better quality factors compared to island-in-the-sea structures hydroentangled under the exact same conditions. Study showed the specific energy to not be an adequate measure for describing the process-structure relationship in hydroentangling. Hydroentangling with same specific energy but different manifold pressures revealed the structure and properties to be different and the peak manifold pressure to be the dominant parameter. It was further shown that hydroentangling with multiple manifolds but same water pressure influences the structure and properties of mono- and bicomponent nonwoven materials. Hydroentangling with three manifolds having the same water pressure resulted in stronger, less permeable fabrics compared to two manifolds or one manifold with the same water pressure. Necessary hydroentangling intensity for winged and island-in-the-sea nonwoven materials was found to be different. Winged fiber nonwovens required higher manifold pressures and a different energy ratio than island-in-in-the-sea nonwovens. Hydroentangling winged fiber webs with jet spacing larger than 600 mum resulted in materials too weak to withstand the caustic-treatment. Study indicated the charging potential of winged fiber nonwovens to be superior compared to island-in-the-sea-structures. In contrast to winged fiber nonwovens, island-in-the-sea structures showed higher pressure drops after corona discharge. Loading winged fiber nonwovens with potassium chloride revealed caustic-treated, IPA discharged materials to show the highest loading capacity.

Attenuation of pressure dips underneath piles of spherocylinders.

PubMed

Zhao, Haiyang; An, Xizhong; Gou, Dazhao; Zhao, Bo; Yang, Runyu

2018-05-30

The discrete element method (DEM) was used to simulate the piling of rod-like (elongated sphero-cylindrical) particles, mainly focusing on the effect of particle shape on the structural and force properties of the piles. In this work, rod-like particles of different aspect ratios were discharged on a flat surface to form wedge-shaped piles. The surface properties of the piles were characterized in terms of angle of repose and stress at the bottom of the piles. The results showed that the rise of the angle of repose became slower with the increase of particle aspect ratio. The pressure dip underneath the piles reached the maximum when the particle aspect ratio was around 1.6, beyond which the pressure dip phenomenon became attenuated. Both the pressure dip and the shear stress dip were quantitatively examined. The structure and forces inside the piles were further analyzed to understand the change in pressure dip, indicating that "bridging" or "arching" structures within the piles were the cause of the pressure dip.

High-pressure structural and vibrational properties of monazite-type BiPO4, LaPO4, CePO4, and PrPO4

NASA Astrophysics Data System (ADS)

Errandonea, D.; Gomis, O.; Rodríguez-Hernández, P.; Muñoz, A.; Ruiz-Fuertes, J.; Gupta, M.; Achary, S. N.; Hirsch, A.; Manjon, F. J.; Peters, L.; Roth, G.; Tyagi, A. K.; Bettinelli, M.

2018-02-01

Monazite-type BiPO4, LaPO4, CePO4, and PrPO4 have been studied under high pressure by ab initio simulations and Raman spectroscopy measurements in the pressure range of stability of the monazite structure. A good agreement between experimental and theoretical Raman-active mode frequencies and pressure coefficients has been found which has allowed us to discuss the nature of the Raman-active modes. Besides, calculations have provided us with information on how the crystal structure is modified by pressure. This information has allowed us to determine the equation of state and the isothermal compressibility tensor of the four studied compounds. In addition, the information obtained on the polyhedral compressibility has been used to explain the anisotropic axial compressibility and the bulk compressibility of monazite phosphates. Finally, we have carried out a systematic discussion on the high-pressure behavior of the four studied phosphates in comparison to results of previous studies.

High-pressure phase transition makes B 4.3 C boron carbide a wide-gap semiconductor

DOE PAGES

Hushur, Anwar; Manghnani, Murli H.; Werheit, Helmut; ...

2016-01-11

Single-crystal B4.3C boron carbide is investigated concerning the pressure-dependence of optical properties and of Raman-active phonons up to ~70 GPa. The high concentration of structural defects determining the electronic properties of boron carbide at ambient conditions initially decrease and finally vanish with pressure increasing. We obtain this immediately from transparency photos, allowing to estimate the pressure-dependent variation of the absorption edge rapidly increasing around 55 GPa. Glass-like transparency at pressures exceeding 60 GPa indicate that the width of the band exceeds ~3.1 eV thus making boron carbide a wide-gap semiconductor. Furthermore, the spectra of Raman–active phonons indicate a pressure-dependent phasemore » transition in single-crystal natB4.3C boron carbide near 35 GPa., particularly related to structural changes in connection with the C-B-C chains, while the basic icosahedral structure remains largely unaffected.« less

High-pressure phase of brucite stable at Earth's mantle transition zone and lower mantle conditions.

PubMed

Hermann, Andreas; Mookherjee, Mainak

2016-12-06

We investigate the high-pressure phase diagram of the hydrous mineral brucite, Mg(OH) 2 , using structure search algorithms and ab initio simulations. We predict a high-pressure phase stable at pressure and temperature conditions found in cold subducting slabs in Earth's mantle transition zone and lower mantle. This prediction implies that brucite can play a much more important role in water transport and storage in Earth's interior than hitherto thought. The predicted high-pressure phase, stable in calculations between 20 and 35 GPa and up to 800 K, features MgO 6 octahedral units arranged in the anatase-TiO 2 structure. Our findings suggest that brucite will transform from a layered to a compact 3D network structure before eventual decomposition into periclase and ice. We show that the high-pressure phase has unique spectroscopic fingerprints that should allow for straightforward detection in experiments. The phase also has distinct elastic properties that might make its direct detection in the deep Earth possible with geophysical methods.

Piezoresistive pressure sensor with high sensitivity for medical application using peninsula-island structure

NASA Astrophysics Data System (ADS)

Xu, Tingzhong; Wang, Hongyan; Xia, Yong; Zhao, Zhiming; Huang, Mimi; Wang, Jiuhong; Zhao, Libo; Zhao, Yulong; Jiang, Zhuangde

2017-12-01

A novel micro-electromechanical systems piezoresistive pressure sensor with a diagonally positioned peninsula-island structure has high sensitivity for ultralow- pressure measurement. The pressure sensor was designed with a working range of 0-500 Pa and had a high sensitivity of 0.06 mV·V-1·Pa-1. The trade-off between high sensitivity and linearity was alleviated. Moreover, the influence of the installation angle on the sensing chip output was analyzed, and an application experiment of the sensor was conducted using the built pipettor test platform. Findings indicated that the proposed pressure sensor had sufficient resolution ability and accuracy to detect the pressure variation in the pipettor chamber. Therefore, the proposed pressure sensor has strong potential for medical equipment application.

Pressure-induced changes of the structure and properties of monoclinic α -chalcocite Cu2S

NASA Astrophysics Data System (ADS)

Zimmer, D.; Ruiz-Fuertes, J.; Morgenroth, W.; Friedrich, A.; Bayarjargal, L.; Haussühl, E.; Santamaría-Pérez, D.; Frischkorn, S.; Milman, V.; Winkler, B.

2018-04-01

The high-pressure behavior of monoclinic (P 21/c ) α -chalcocite, Cu2S , was investigated at ambient temperature by single-crystal x-ray diffraction, electrical resistance measurements, and optical absorption spectroscopy up to 16 GPa. The experiments were complemented by density-functional-theory-based calculations. Single-crystal x-ray diffraction data show that monoclinic α -chalcocite undergoes two pressure-induced first-order phase transitions at ˜3.1 and ˜7.1 GPa. The crystal structure of the first high-pressure polymorph, HP1, was solved and refined in space group P 21/c with a =10.312 (4 )Å , b =6.737 (3 )Å , c =7.305 (1 )Å , and β =100.17 (2) ∘ at 6.2(3) GPa. The crystal structure of the second high-pressure polymorph, HP2, was solved and refined in space group P 21/c with a =6.731 (4 )Å , b =6.689 (2 )Å , c =6.967 (8 )Å , and β =93.18 (3) ∘ at 7.9(4) GPa. Electrical resistance measurements upon compression and optical absorption experiments upon decompression show that the structural changes in α -chalcocite are accompanied by changes of the electrical and optical properties. Upon pressure release, the band gap Eg of α -chalcocite (1.24 eV at ambient conditions) widens across the first structural phase transition, going from 1.24 eV at 2.2 GPa (α -chalcocite) to 1.35 eV at 2.6 GPa (HP1), and closes significantly across the second phase transition, going from 1.32 eV at 4.4 GPa (HP1) to 0.87 eV at 4.9 GPa (HP2). The electrical resistance shows similar behavior: its highest value is for the first high-pressure polymorph (HP1), and its lowest value is for the second high-pressure polymorph (HP2) of α -chalcocite. These results are interpreted on the basis of calculated electronic band structures.

Skeletal adaptation to intramedullary pressure-induced interstitial fluid flow is enhanced in mice subjected to targeted osteocyte ablation.

PubMed

Kwon, Ronald Y; Meays, Diana R; Meilan, Alexander S; Jones, Jeremiah; Miramontes, Rosa; Kardos, Natalie; Yeh, Jiunn-Chern; Frangos, John A

2012-01-01

Interstitial fluid flow (IFF) is a potent regulatory signal in bone. During mechanical loading, IFF is generated through two distinct mechanisms that result in spatially distinct flow profiles: poroelastic interactions within the lacunar-canalicular system, and intramedullary pressurization. While the former generates IFF primarily within the lacunar-canalicular network, the latter generates significant flow at the endosteal surface as well as within the tissue. This gives rise to the intriguing possibility that loading-induced IFF may differentially activate osteocytes or surface-residing cells depending on the generating mechanism, and that sensation of IFF generated via intramedullary pressurization may be mediated by a non-osteocytic bone cell population. To begin to explore this possibility, we used the Dmp1-HBEGF inducible osteocyte ablation mouse model and a microfluidic system for modulating intramedullary pressure (ImP) to assess whether structural adaptation to ImP-driven IFF is altered by partial osteocyte depletion. Canalicular convective velocities during pressurization were estimated through the use of fluorescence recovery after photobleaching and computational modeling. Following osteocyte ablation, transgenic mice exhibited severe losses in bone structure and altered responses to hindlimb suspension in a compartment-specific manner. In pressure-loaded limbs, transgenic mice displayed similar or significantly enhanced structural adaptation to Imp-driven IFF, particularly in the trabecular compartment, despite up to ∼50% of trabecular lacunae being uninhabited following ablation. Interestingly, regression analysis revealed relative gains in bone structure in pressure-loaded limbs were correlated with reductions in bone structure in unpressurized control limbs, suggesting that adaptation to ImP-driven IFF was potentiated by increases in osteoclastic activity and/or reductions in osteoblastic activity incurred independently of pressure loading. Collectively, these studies indicate that structural adaptation to ImP-driven IFF can proceed unimpeded following a significant depletion in osteocytes, consistent with the potential existence of a non-osteocytic bone cell population that senses ImP-driven IFF independently and potentially parallel to osteocytic sensation of poroelasticity-derived IFF.

Structure and Activity Changes of Phytohemagglutinin from Red Kidney Bean (Phaseolus vulgaris) Affected by Ultrahigh-Pressure Treatments.

PubMed

Lu, Yunjun; Liu, Cencen; Zhao, Mouming; Cui, Chun; Ren, Jiaoyan

2015-11-04

Phytohemagglutin (PHA), purified from red kidney beans (Phaseolus vulgaris) by Affi-Gel blue affinity chromatography, was subjected to ultrahigh-pressure (UHP) treatment (150, 250, 350, and 450 MPa). The purified PHA lost its hemagglutination activity after 450 MPa treatment and showed less pressure tolerance than crude PHA. However, the saccharide specificity and α-glucosidase inhibition activity of the purified PHA did not change much after UHP treatment. Electrophoresis staining by periodic acid-Schiff (PAS) manifested that the glycone structure of purified PHA remained stable even after 450 MPa pressure treatment. However, electrophoresis staining by Coomassie Blue as well as circular dichroism (CD) and differential scanning calorimetry (DSC) assay proved that the protein unit structure of purified PHA unfolded when treated at 0-250 MPa but reaggregates at 250-450 MPa. Therefore, the hemagglutination activity tends to be affected by the protein unit structure, while the stability of the glycone structure contributed to the remaining α-glucosidase inhibition activity.

High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene

DOE PAGES

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi -Gang; ...

2015-12-03

Understanding the insensitivity/stability of insensitive high explosive crystals requires detailed structural information at high pressures and high temperatures of interest. Synchrotron single crystal x-ray diffraction experiments were used to determine the high-pressure structures of 1,1-diamino-2,2-dinitroethene (FOX-7), a prototypical insensitive high explosive. The phase transition around 4.5 GPa was investigated and the structures were determined at 4.27 GPa (α’-phase) and 5.9 GPa (ε-phase). The α’-phase (monoclinic, P2 1/ n), structurally indistinguishable from the ambient α-phase, transforms to the new ε-phase (triclinic, P1). The most notable features of the ε-phase, compared to the α’-phase, are: formation of planar layers and flattening ofmore » molecules. Density functional theory (DFT-D2) calculations complemented the experimental results. Furthermore, the results presented here are important for understanding the molecular and crystalline attributes governing the high-pressure insensitivity/stability of insensitive high explosive crystals.« less

High-pressure crystal structures of an insensitive energetic crystal: 1,1-diamino-2,2-dinitroethene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi -Gang

Understanding the insensitivity/stability of insensitive high explosive crystals requires detailed structural information at high pressures and high temperatures of interest. Synchrotron single crystal x-ray diffraction experiments were used to determine the high-pressure structures of 1,1-diamino-2,2-dinitroethene (FOX-7), a prototypical insensitive high explosive. The phase transition around 4.5 GPa was investigated and the structures were determined at 4.27 GPa (α’-phase) and 5.9 GPa (ε-phase). The α’-phase (monoclinic, P2 1/ n), structurally indistinguishable from the ambient α-phase, transforms to the new ε-phase (triclinic, P1). The most notable features of the ε-phase, compared to the α’-phase, are: formation of planar layers and flattening ofmore » molecules. Density functional theory (DFT-D2) calculations complemented the experimental results. Furthermore, the results presented here are important for understanding the molecular and crystalline attributes governing the high-pressure insensitivity/stability of insensitive high explosive crystals.« less

Effect of pressure on the superconducting {ital T}{sub {ital c}} of lanthanum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tissen, V.G.; Ponyatovskii, E.G.; Nefedova, M.V.

1996-04-01

The effect of pressure on the superconducting transition temperature {ital T}{sub {ital c}} of La was studied up to 50 GPa. {ital T}{sub {ital c}}({ital P}) shows a rather complicated variation with a discontinuous increase in {ital T}{sub {ital c}} at about 2.2 GPa due to the first-order phase transition from dhcp to fcc structure. At about 5.4 GPa a sharp peak is observed due to the soft-mode phase transition from fcc to the distorted fcc structure and two broad maxima are found within the stability region of the distorted fcc structure around 12 and 39 GPa. Some differences betweenmore » these and previous low-pressure data for metastable fcc La are noticed. The results are discussed in connection with pressure-induced structural phase transitions found in earlier x-ray-diffraction experiments and band-structure calculations giving evidences for van Hove singularities in the density of states. {copyright} {ital 1996 The American Physical Society.}« less

Crystal structures and infrared spectra of two Fe-bearing hydrous magnesium silicates synthesized at high temperature and pressure

NASA Technical Reports Server (NTRS)

Yang, H.; Prewitt, C. T.; Liu, Z.

2002-01-01

The synthesis and characterization of Fe-bearing phase E and phase E' demonstrate that the phase E-type structures can be rather compliant and complex, and that as we further explore the temperature-pressure-composition space, other types of structures that are similar to or related to the structure of phase E may be discovered.

Unibody Composite Pressurized Structure (UCPS) for In-Space Propulsion

NASA Technical Reports Server (NTRS)

Rufer, Markus

2015-01-01

Microcosm, Inc., in conjunction with the Scorpius Space Launch Company, is developing a UCPS (Unibody Composite Pressurized Structure )for in-space propulsion. This innovative approach constitutes a clean break from traditional spacecraft design by combining what were traditionally separate primary and secondary support structures and metal propellant tanks into a single unit.

Non-Axisymmetric Inflatable Pressure Structure (NAIPS) Full-Scale Pressure Test

NASA Technical Reports Server (NTRS)

Jones, Thomas C.; Doggett, William R.; Warren, Jerry E.; Watson, Judith J.; Shariff, Khadijah; Makino, Alberto; Yount, Bryan C.

2017-01-01

Inflatable space structures have the potential to significantly reduce the required launch volume for large pressure vessels required for exploration applications including habitats, airlocks and tankage. In addition, mass savings can be achieved via the use of high specific strength softgoods materials, and the reduced design penalty from launching the structure in a densely packaged state. Large inclusions however, such as hatches, induce a high mass penalty at the interfaces with the softgoods and in the added rigid structure while reducing the packaging efficiency. A novel, Non-Axisymmetric Inflatable Pressure Structure (NAIPS) was designed and recently tested at NASA Langley Research Center to demonstrate an elongated inflatable architecture that could provide areas of low stress along a principal axis in the surface. These low stress zones will allow the integration of a flexible linear seal that substantially reduces the added mass and volume of a heritage rigid hatch structure. This paper describes the test of the first full-scale engineering demonstration unit (EDU) of the NAIPS geometry and a comparison of the results to finite element analysis.

High-Pressure-Induced Comminution and Recrystallization of CH3 NH3 PbBr3 Nanocrystals as Large Thin Nanoplates.

PubMed

Yin, Tingting; Fang, Yanan; Chong, Wee Kiang; Ming, Koh Teck; Jiang, Shaojie; Li, Xianglin; Kuo, Jer-Lai; Fang, Jiye; Sum, Tze Chien; White, Timothy J; Yan, Jiaxu; Shen, Ze Xiang

2018-01-01

High pressure (HP) can drive the direct sintering of nanoparticle assemblies for Ag/Au, CdSe/PbS nanocrystals (NCs). Instead of direct sintering for the conventional nanocrystals, this study experimentally observes for the first time high-pressure-induced comminution and recrystallization of organic-inorganic hybrid perovskite nanocrystals into highly luminescent nanoplates with a shorter carrier lifetime. Such novel pressure response is attributed to the unique structural nature of hybrid perovskites under high pressure: during the drastic cubic-orthorhombic structural transformation at ≈2 GPa, (301) the crystal plane fully occupied by organic molecules possesses a higher surface energy, triggering the comminution of nanocrystals into nanoslices along such crystal plane. Beyond bulk perovskites, in which pressure-induced modifications on crystal structures and functional properties will disappear after pressure release, the pressure-formed variants, i.e., large (≈100 nm) and thin (<10 nm) perovskite nanoplates, are retained and these exhibit simultaneous photoluminescence emission enhancing (a 15-fold enhancement in the photoluminescence) and carrier lifetime shortening (from ≈18.3 ± 0.8 to ≈7.6 ± 0.5 ns) after releasing of pressure from 11 GPa. This pressure-induced comminution of hybrid perovskite NCs and a subsequent amorphization-recrystallization treatment offer the possibilities of engineering the advanced hybrid perovskites with specific properties. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The VCU Pressure Ulcer Summit-Developing Centers of Pressure Ulcer Prevention Excellence: A Framework for Sustainability.

PubMed

Creehan, Sue; Cuddigan, Janet; Gonzales, Dana; Nix, Denise; Padula, William; Pittman, Joyce; Pontieri-Lewis, Vicky; Walden, Christine; Wells, Belinda; Wheeler, Robinetta

2016-01-01

Hospital-acquired pressure ulcer occurrences have declined over the past decade as reimbursement policies have changed, evidence-based practice guidelines have been implemented, and quality improvement initiatives have been launched. However, the 2006-2008 Institute for Healthcare Improvement goal of zero pressure ulcers remains difficult to achieve and even more challenging to sustain. Magnet hospitals tend to have lower hospital-acquired pressure ulcer rates than non-Magnet hospitals, yet many non-Magnet hospitals also have robust pressure ulcer prevention programs. Successful programs share commonalities in structure, processes, and outcomes. A national summit of 55 pressure ulcer experts was convened at the Virginia Commonwealth University Medical Center in March 2014. The group was divided into 3 focus groups; each was assigned a task to develop a framework describing components of a proposed Magnet-designated Center of Pressure Ulcer Prevention Excellence. Systematic literature reviews, analysis of exemplars, and nominal group process techniques were used to create the framework. This article presents a framework describing the proposed Magnet-designated Centers of Pressure Ulcer Prevention Excellence. Critical attributes of Centers of Excellence are identified and organized according to the 4 domains of the ANCC model for the Magnet Recognition Program: transformational leadership; structural empowerment; exemplary professional practice; and new knowledge innovation and improvements. The structures, processes, and outcome measures necessary to become a proposed Center of Pressure Ulcer Prevention Excellence are discussed.

Pressurizer tank upper support

DOEpatents

Baker, T.H.; Ott, H.L.

1994-01-11

A pressurizer tank in a pressurized water nuclear reactor is mounted between structural walls of the reactor on a substructure of the reactor, the tank extending upwardly from the substructure. For bearing lateral loads such as seismic shocks, a girder substantially encircles the pressurizer tank at a space above the substructure and is coupled to the structural walls via opposed sway struts. Each sway strut is attached at one end to the girder and at an opposite end to one of the structural walls, and the sway struts are oriented substantially horizontally in pairs aligned substantially along tangents to the wall of the circular tank. Preferably, eight sway struts attach to the girder at 90[degree] intervals. A compartment encloses the pressurizer tank and forms the structural wall. The sway struts attach to corners of the compartment for maximum stiffness and load bearing capacity. A valve support frame carrying the relief/discharge piping and valves of an automatic depressurization arrangement is fixed to the girder, whereby lateral loads on the relief/discharge piping are coupled directly to the compartment rather than through any portion of the pressurizer tank. Thermal insulation for the valve support frame prevents thermal loading of the piping and valves. The girder is shimmed to define a gap for reducing thermal transfer, and the girder is free to move vertically relative to the compartment walls, for accommodating dimensional variation of the pressurizer tank with changes in temperature and pressure. 10 figures.

Pressure Testing of a Minimum Gauge PRSEUS Panel

NASA Technical Reports Server (NTRS)

Lovejoy, Andrew J.; Rouse, Marshall; Linton, Kim A.; Li, Victor P.

2011-01-01

Advanced aircraft configurations that have been developed to increase fuel efficiency require advanced, novel structural concepts capable of handling the unique load conditions that arise. One such concept is the Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS) developed by the Boeing Company. The PRSEUS concept is being investigated by NASA s Environmentally Responsible Aviation (ERA) Program for use in a hybrid-wing body (HWB) aircraft. This paper summarizes the analysis and test of a PRSEUS panel subjected to internal pressure, the first such pressure test for this structural concept. The pressure panel used minimum gauge skin, with stringer and frame configurations consistent with previous PRSEUS tests. Analysis indicated that for the minimum gauge skin panel, the stringer locations exhibit fairly linear response, but the skin bays between the stringers exhibit nonlinear response. Excellent agreement was seen between nonlinear analysis and test results in the critical portion at the center of the panel. The pristine panel was capable of withstanding the required 18.4 psi pressure load condition without exhibiting any damage. The impacted panel was capable of withstanding a pressure load in excess of 28 psi before initial failure occurred at the center stringer, and the panel was capable of sustaining increased pressure load after the initial failure. This successful PRSEUS panel pressure panel test was a critical step in the building block approach for enabling the use of this advanced structural concept on future aircraft, such as the HWB.

Single-crystal diffraction at megabar conditions by synchrotron radiation

NASA Astrophysics Data System (ADS)

Merlini, Marco; Hanfland, Michael

2013-08-01

Crystal structure determination at extreme pressures is currently possible at synchrotron beamlines optimized for such a purpose. We report the description of the experimental setup available at European Synchrotron Radiation Facility ID09 beamline (Grenoble, France) and, with two examples, we illustrate the state-of-the-art experiments currently performed at third-generation synchrotrons. The first example concerns the determination of the equation of state and the structural behavior of low-spin Fe-bearing siderite in the megabar pressure range. Siderite, in fact, undergoes a first-order isosymmetric transition at 45 GPa, and, above this pressure, it features Fe2+ in electronic low-spin configuration. The local configuration of Fe coordination polyhedra, determined by structural refinements, significantly deviates from a regular octahedron. Nevertheless, no further structural transition is detected up to the maximum pressure reached in our experiments, 135 GPa. The analysis of the Fe-O bond length extrapolated to ambient pressure, which indicates that the difference in ionic radii between the high- and the low-spin state of Fe2+ is 0.172 Å, in excellent agreement with the tabulated data by Shannon and Prewitt [Effective ionic radii in oxides and fluorides. Acta Crystallogr. 1969;B25:925-946]. The second example concerns the determination and refinement of the oP8 structure adopted by sodium in the pressure interval 118-125 GPa, using an experimental dataset collected at 118 GPa. The orthorhombic [a=4.7687(15) Å, b=3.0150(6) Å, c=5.2423(7) Å, V=75.4(3) Å3] oP8 structure is topologically related to the MnP structure, with two non-equivalent atoms in the unit cell. Despite the weak scattering factor of Na atoms, the quality of the data also allows meaningful displacement parameters refinements (R1=4.6%, 14 parameters, 190 diffractions, and 105 unique) demonstrating that the current accuracy of diffraction data at extreme pressures can be comparable with ambient condition measurements.

High-pressure structures of yttrium hydrides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Lu -Lu; Sun, Hui -Juan; Wang, C. Z.

2017-07-14

In this study, the crystal structures of YH 3 and YH 4 at high pressure (100–250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH 3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH 3 and YH 4 structures at different temperatures and pressures were investigated. Among YH 3 phases, the P21/m structure of YH 3 was found to have a relatively high superconducting transformation temperature T c of 19 K at 120 GPa, which is reduced to 9 Kmore » at 200 GPa. Other YH 3 structures have much lower T cs. Compared with YH 3, the T c of the YH 4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.« less

Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

NASA Astrophysics Data System (ADS)

Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

2016-12-01

We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

Structural stability of methane hydrate at high pressures

USGS Publications Warehouse

Shu, J.; Chen, X.; Chou, I-Ming; Yang, W.; Hu, Jiawen; Hemley, R.J.; Mao, Ho-kwang

2011-01-01

The structural stability of methane hydrate under pressure at room temperature was examined by both in-situ single-crystal and powder X-ray diffraction techniques on samples with structure types I, II, and H in diamond-anvil cells. The diffraction data for types II (sII) and H (sH) were refined to the known structures with space groups Fd3m and P63/mmc, respectively. Upon compression, sI methane hydrate transforms to the sII phase at 120 MPa, and then to the sH phase at 600 MPa. The sII methane hydrate was found to coexist locally with sI phase up to 500 MPa and with sH phase up to 600 MPa. The pure sH structure was found to be stable between 600 and 900 MPa. Methane hydrate decomposes at pressures above 3 GPa to form methane with the orientationally disordered Fm3m structure and ice VII (Pn3m). The results highlight the role of guest (CH4)-host (H2O) interactions in the stabilization of the hydrate structures under pressure.

Phase Transition and Physical Properties of InS

NASA Astrophysics Data System (ADS)

Wang, Hai-Yan; Li, Xiao-Feng; Xu, Lei; Li, Xu-Sheng; Hu, Qian-Ku

2018-02-01

Using the crystal structure prediction method based on particle swarm optimization algorithm, three phases (Pnnm, C2/m and Pm-3m) for InS are predicted. The new phase Pm-3m of InS under high pressure is firstly reported in the work. The structural features and electronic structure under high pressure of InS are fully investigated. We predicted the stable ground-state structure of InS was the Pnnm phase and phase transformation of InS from Pnnm phase to Pm-3m phase is firstly found at the pressure of about 29.5 GPa. According to the calculated enthalpies of InS with four structures in the pressure range from 20 GPa to 45 GPa, we find the C2/m phase is a metastable phase. The calculated band gap value of about 2.08 eV for InS with Pnnm structure at 0 GPa agrees well with the experimental value. Moreover, the electronic structure suggests that the C2/m and Pm-3m phase are metallic phases. Supported by the National Natural Science Foundation of China under Grant Nos. 11404099, 11304140, 11147167 and Funds of Outstanding Youth of Henan Polytechnic University, China under Grant No. J2014-05

X-ray Emission Spectroscopy in Magnetic 3d-Transition Metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iota, V; Park, J; Baer, B

2003-11-18

The application of high pressure affects the band structure and magnetic interactions in solids by modifying nearest-neighbor distances and interatomic potentials. While all materials experience electronic changes with increasing pressure, spin polarized, strongly electron correlated materials are expected to undergo the most dramatic transformations. In such materials, (d and f-electron metals and compounds), applied pressure reduces the strength of on-site correlations, leading to increased electron delocalization and, eventually, to loss of its magnetism. In this ongoing project, we study the electronic and magnetic properties of Group VIII, 3d (Fe, Co and Ni) magnetic transition metals and their compounds at highmore » pressures. The high-pressure properties of magnetic 3d-transition metals and compounds have been studied extensively over the years, because of iron being a major constituent of the Earth's core and its relevance to the planetary modeling to understand the chemical composition, internal structure, and geomagnetism. However, the fundamental scientific interest in the high-pressure properties of magnetic 3d-electron systems extends well beyond the geophysical applications to include the electron correlation-driven physics. The role of magnetic interactions in the stabilization of the ''non-standard'' ambient pressure structures of Fe, Co and Ni is still incompletely understood. Theoretical studies have predicted (and high pressure experiments are beginning to show) strong correlations between the electronic structure and phase stability in these materials. The phase diagrams of magnetic 3d systems reflect a delicate balance between spin interactions and structural configuration. At ambient conditions, the crystal structures of {alpha}-Fe(bcc) and {var_epsilon}-Co(hcp) phases depart from the standard sequence (hcp {yields} bcc{yields} hcp {yields} fcc), as observed in all other non-magnetic transition metals with increasing the d-band occupancy, and are different from those of their 4d- and 5d-counter parts. This anomalous behavior has been interpreted in terms of the spin-polarized d-band altering the d-band occupancy [1]. At high pressures, however, the d-valence band is expected to broaden resulting in a suppression or even a complete loss of magnetism. Experimentally, ferromagnetic {alpha}(bcc)-Fe has been confirmed to transform to non-magnetic {var_epsilon}-Fe (hcp) at 10 GPa [2,3]. Recently, we have also observed a similar transition in Co from ferromagnetic {alpha}(hcp)-Co to likely nonmagnetic {beta}(fcc)-Co at 105 GPa[4]. A similar structural phase transition is expected in Ni, probably in the second-order fcc-fcc transition. However, there has been no directly measured change in magnetism associated with the structural phase transition in Co, nor has yet been confirmed such an iso-structural phase transition in Ni. Similar electronic transitions have been proposed in these 3d-transition metal oxides (FeO, CoO and NiO) from high spin (magnetic) to low spin (nonmagnetic) states [5]. In each of these systems, the magnetic transition is accompanied by a first-order structural transition involving large volume collapse (10% in FeO, for example). So far, there have been no electronic measurements under pressure confirming these significant theoretical predictions, although the predicted pressures for the volume collapse transitions are within the experimental pressure range (80-200GPa).« less

Influence of ambient pressure on surface structures generated by ultrashort laser pulse irradiation

NASA Astrophysics Data System (ADS)

JJ Nivas, J.; Allahyari, E.; Gesuele, F.; Maddalena, P.; Fittipaldi, R.; Vecchione, A.; Bruzzese, R.; Amoruso, S.

2018-02-01

We report an experimental investigation on the surface structures induced by linearly polarized ≈ 900 fs laser pulses, at λ = 1055 nm, on silicon at different values of the ambient pressure, from 10-4 mbar to one atmosphere. Our experimental findings address interesting influences of the surrounding pressure on: (1) the spatial period of ripples; (2) the formation of micro-grooves; (3) the shape of the structured area. Moreover, the effects of various states of polarization in vacuum as well as of circularly polarized pulses in air vs vacuum are also addressed. We identify as one possible key element of such experimental observations: the fact that as the pressure raises the ablated nanoparticles produced during the femtosecond ablation process of the target get deposited more and more on the sample surface covering the irradiated spot area and influencing the structuring process.

CePt2In7: Shubnikov-de Haas measurements on micro-structured samples under high pressures

NASA Astrophysics Data System (ADS)

Kanter, J.; Moll, P.; Friedemann, S.; Alireza, P.; Sutherland, M.; Goh, S.; Ronning, F.; Bauer, E. D.; Batlogg, B.

2014-03-01

CePt2In7 belongs to the CemMnIn3 m + 2 n heavy fermion family, but compared to the Ce MIn5 members of this group, exhibits a more two dimensional electronic structure. At zero pressure the ground state is antiferromagnetically ordered. Under pressure the antiferromagnetic order is suppressed and a superconducting phase is induced, with a maximum Tc above a quantum critical point around 31 kbar. To investigate the changes in the Fermi Surface and effective electron masses around the quantum critical point, Shubnikov-de Haas measurements were conducted under high pressures in an anvil cell. The samples were micro-structured and contacted using a Focused Ion Beam (FIB). The Focused Ion Beam enables sample contacting and structuring down to a sub-micrometer scale, making the measurement of several samples with complex shapes and multiple contacts on a single anvil feasible.

Visualization and Analyses of Jet Structures from a Cluster-Type Linear Aerospike Nozzle

NASA Astrophysics Data System (ADS)

Niimi, Tomohide; Mori, Hideo; Okabe, Kazuki; Masai, Yusuke; Taniguchi, Mashio

Aerospike nozzles have been expected as a candidate for an engine of reusable space shuttles to respond to growing demand for rocket-launching and its cost reduction. In this study, the flow field structure in any cross sections around the linear-type aerospike nozzle are visualized and analyzed, using laser induced fluorescence (LIF) of NO seeded in the carrier gas N2. Since the flow field structure is affected mainly by the pressure ratio (P/P), the linear-type aerospike nozzle is set inside the vacuum chamber to carry out the experiments in the wide range of pressure ratios from 75 to 250. Flow fields are visualized in several cross-sections, demonstrating the complicated three-dimensional flow field structures. Pressure sensitive paint (PSP) of PtTFPP bound by poly(TMSP) is also applied successfully to measurement of the complicated pressure distribution on the spike surface.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

First principles study of structural and magnetic properties of transition metal nitrides TMN (TM = Cr, Mn)

NASA Astrophysics Data System (ADS)

Rajeswarapalanichamy, R.; Amudhavalli, A.; Manikandan, M.; Kavitha, M.; Iyakutti, K.

2017-09-01

The structural stability of chromium nitride (CrN) and manganese nitride (MnN) is investigated among four different structures, namely, NaCl (Fm3m), zinc blende (F4-3m), orthorhombic (Pnma) and tetragonal (I4/mmm). It is found that the most stable phase is the zinc blende phase for CrN and MnN. The structural phase transition from zinc blende to orthorhombic phase is predicted at high pressure. At normal pressure, CrN and MnN are found to be antiferromagnetic. As the pressure is increased, antiferromagnetic-to-nonmagnetic phase transition is observed at the pressures of 169.5 GPa in CrN and 206 GPa in MnN. The elastic constants obey the Born-Huang criteria, suggesting that they are mechanically stable. The calculated B/G values indicate that CrN and MnN are ductile in nature.

Criterion for Identifying Vortices in High-Pressure Flows

NASA Technical Reports Server (NTRS)

Bellan, Josette; Okong'o, Nora

2007-01-01

A study of four previously published computational criteria for identifying vortices in high-pressure flows has led to the selection of one of them as the best. This development can be expected to contribute to understanding of high-pressure flows, which occur in diverse settings, including diesel, gas turbine, and rocket engines and the atmospheres of Jupiter and other large gaseous planets. Information on the atmospheres of gaseous planets consists mainly of visual and thermal images of the flows over the planets. Also, validation of recently proposed computational models of high-pressure flows entails comparison with measurements, which are mainly of visual nature. Heretofore, the interpretation of images of high-pressure flows to identify vortices has been based on experience with low-pressure flows. However, high-pressure flows have features distinct from those of low-pressure flows, particularly in regions of high pressure gradient magnitude caused by dynamic turbulent effects and by thermodynamic mixing of chemical species. Therefore, interpretations based on low-pressure behavior may lead to misidentification of vortices and other flow structures in high-pressure flows. The study reported here was performed in recognition of the need for one or more quantitative criteria for identifying coherent flow structures - especially vortices - from previously generated flow-field data, to complement or supersede the determination of flow structures by visual inspection of instantaneous fields or flow animations. The focus in the study was on correlating visible images of flow features with various quantities computed from flow-field data.

High pressure polymorphs and amorphization of upconversion host material NaY(WO 4) 2

DOE PAGES

Hong, Fang; Yue, Binbin; Cheng, Zhenxiang; ...

2016-07-29

The pressure effect on the structural change of upconversion host material NaY(WO 4) 2 was studied in this paper by using in-situ synchrotron X-ray diffraction. A transition from the initial scheelite phase to the M-fergusonite phase occurs near 10 GPa, and another phase transition is found near 27.5 GPa, which could be an isostructural transition without symmetry change. The sample becomes amorphous when the pressure is fully released from high pressure. Finally, this work demonstrates the possibility of synthesizing various polymorph structures for non-linear optical applications with a high pressure, chemical doping, or strained thin-film nanostructure process.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smedskjaer, Morten M., E-mail: mos@bio.aau.dk; Bauchy, Mathieu; Mauro, John C.

The properties of glass are determined not only by temperature, pressure, and composition, but also by their complete thermal and pressure histories. Here, we show that glasses of identical composition produced through thermal annealing and through quenching from elevated pressure can result in samples with identical density and mean interatomic distances, yet different bond angle distributions, medium-range structures, and, thus, macroscopic properties. We demonstrate that hardness is higher when the density increase is obtained through thermal annealing rather than through pressure-quenching. Molecular dynamics simulations reveal that this arises because pressure-quenching has a larger effect on medium-range order, while annealing hasmore » a larger effect on short-range structures (sharper bond angle distribution), which ultimately determine hardness according to bond constraint theory. Our work could open a new avenue towards industrially useful glasses that are identical in terms of composition and density, but with differences in thermodynamic, mechanical, and rheological properties due to unique structural characteristics.« less

Temperature-independent fiber-Bragg-grating-based atmospheric pressure sensor

NASA Astrophysics Data System (ADS)

Zhang, Zhiguo; Shen, Chunyan; Li, Luming

2018-03-01

Atmospheric pressure is an important way to achieve a high degree of measurement for modern aircrafts, moreover, it is also an indispensable parameter in the meteorological telemetry system. With the development of society, people are increasingly concerned about the weather. Accurate and convenient atmospheric pressure parameters can provide strong support for meteorological analysis. However, electronic atmospheric pressure sensors currently in application suffer from several shortcomings. After an analysis and discussion, we propose an innovative structural design, in which a vacuum membrane box and a temperature-independent strain sensor based on an equal strength cantilever beam structure and fiber Bragg grating (FBG) sensors are used. We provide experimental verification of that the atmospheric pressure sensor device has the characteristics of a simple structure, lack of an external power supply, automatic temperature compensation, and high sensitivity. The sensor system has good sensitivity, which can be up to 100 nm/MPa, and repeatability. In addition, the device exhibits desired hysteresis.

Effects of Temperature and Pressure of Hot Isostatic Pressing on the Grain Structure of Powder Metallurgy Superalloy

PubMed Central

Tan, Liming; He, Guoai; Liu, Feng; Li, Yunping; Jiang, Liang

2018-01-01

The microstructure with homogeneously distributed grains and less prior particle boundary (PPB) precipitates is always desired for powder metallurgy superalloys after hot isostatic pressing (HIPping). In this work, we studied the effects of HIPping parameters, temperature and pressure on the grain structure in PM superalloy FGH96, by means of scanning electron microscope (SEM), electron backscatter diffraction (EBSD), transmission electron microscope (TEM) and Time-of-flight secondary ion spectrometry (ToF-SIMS). It was found that temperature and pressure played different roles in controlling PPB precipitation and grain structure during HIPping, the tendency of grain coarsening under high temperature could be inhibited by increasing HIPping pressure which facilitates the recrystallization. In general, relatively high temperature and pressure of HIPping were preferred to obtain an as-HIPped superalloy FGH96 with diminished PPB precipitation and homogeneously refined grains. PMID:29495312

Effects of Temperature and Pressure of Hot Isostatic Pressing on the Grain Structure of Powder Metallurgy Superalloy.

PubMed

Tan, Liming; He, Guoai; Liu, Feng; Li, Yunping; Jiang, Liang

2018-02-24

The microstructure with homogeneously distributed grains and less prior particle boundary (PPB) precipitates is always desired for powder metallurgy superalloys after hot isostatic pressing (HIPping). In this work, we studied the effects of HIPping parameters, temperature and pressure on the grain structure in PM superalloy FGH96, by means of scanning electron microscope (SEM), electron backscatter diffraction (EBSD), transmission electron microscope (TEM) and Time-of-flight secondary ion spectrometry (ToF-SIMS). It was found that temperature and pressure played different roles in controlling PPB precipitation and grain structure during HIPping, the tendency of grain coarsening under high temperature could be inhibited by increasing HIPping pressure which facilitates the recrystallization. In general, relatively high temperature and pressure of HIPping were preferred to obtain an as-HIPped superalloy FGH96 with diminished PPB precipitation and homogeneously refined grains.

Structural stability and phase transition of Bi 2 Te 3 under high pressure and low temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, J. L.; Zhang, S. J.; Zhu, J. L.

2017-09-01

Structural stability and phase transition of topological insulator Bi2Te3 were studied via angle-dispersive synchrotron radiation X-ray diffraction under high pressure and low temperature condition. The results manifest that the R-3m phase (phase I) is stable at 8 K over the pressure range up to 10 GPa and phase transition occurs between 8 K and 45 K at 8 GPa. According to the Birch-Murnaghan equation of state, the bulk modulus at ambient pressure B0 was estimated to be 45 ± 3 GPa with the assumption of B0' = 4. The structural robustness of phase I at 8 K suggests that themore » superconductivity below 10 GPa is related to phase I. Topological properties of superconducting Bi2Te3 phase under pressure were discussed.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hushur, Anwar; Manghnani, Murli H.; Werheit, Helmut

Single-crystal B4.3C boron carbide is investigated concerning the pressure-dependence of optical properties and of Raman-active phonons up to ~70 GPa. The high concentration of structural defects determining the electronic properties of boron carbide at ambient conditions initially decrease and finally vanish with pressure increasing. We obtain this immediately from transparency photos, allowing to estimate the pressure-dependent variation of the absorption edge rapidly increasing around 55 GPa. Glass-like transparency at pressures exceeding 60 GPa indicate that the width of the band exceeds ~3.1 eV thus making boron carbide a wide-gap semiconductor. Furthermore, the spectra of Raman–active phonons indicate a pressure-dependent phasemore » transition in single-crystal natB4.3C boron carbide near 35 GPa., particularly related to structural changes in connection with the C-B-C chains, while the basic icosahedral structure remains largely unaffected.« less

Structural Transitions in Elemental Tin at Ultra High Pressures up to 230 GPa

NASA Astrophysics Data System (ADS)

Gavriliuk, A. G.; Troyan, I. A.; Ivanova, A. G.; Aksenov, S. N.; Starchikov, S. S.; Lyubutin, I. S.; Morgenroth, W.; Glazyrin, K. V.; Mezouar, M.

2017-12-01

The crystal structure of elemental Sn was investigated by synchrotron X-ray diffraction at ultra high pressures up to ˜230 GPa creating in diamond anvil cells. Above 70 GPa, a pure bcc structure of Sn was observed, which is stable up to 160GPa, until an occurrence of the hcp phase was revealed. At the onset of the bcc- hcp transition at pressure of about 160GPa, the drop of the unit cell volume is about 1%. A mixture of the bcc- hcp states was observed at least up to 230GPa, and it seems that this state could exist even up to higher pressures. The fractions of the bcc and hcp phases were evaluated in the pressure range of the phase coexistence 160-230 GPa. The difference between static and dynamic compression and its effect on the V- P phase diagram of Sn are discussed.

First-principles investigation of hydrous post-perovskite

DOE PAGES

Townsend, Joshua P.; Tsuchiya, Jun; Bina, Craig R.; ...

2015-04-11

A stable, hydrogen-defect structure of post-perovskite (hy-ppv, Mg 1–xSiH 2xO 3) has been determined by first-principles calculations of the vibrational and elastic properties up to 150 GPa. Among three potential hy-ppv structures analyzed, one was found to be stable at pressures relevant to the lower-mantle D" region. Hydrogen has a pronounced effect on the elastic properties of post-perovskite due to magnesium defects associated with hydration, including a reduction of the zero-pressure bulk (K 0) and shear (G 0) moduli by 5% and 8%, respectively, for a structure containing ~1 wt.% H 2O. However, with increasing pressure the moduli of hy-ppvmore » increase significantly relative to ppv, resulting in a structure that is only 1% slower in bulk compressional velocity and 2.5% slower in shear-wave velocity than ppv at 120 GPa. In contrast, the reduction of certain anisotropic elastic constants (C ij) in hy-ppv increases with pressure (notably, C 55, C 66, and C 23), indicating that hydration generally increases elastic anisotropy in hy-ppv at D" pressures. Calculated infrared absorption spectra show two O–H stretching bands at ~3500 cm –1 that shift with pressure to lower wavenumber by about 2 cm –1/GPa. At 120 GPa the hydrogen bonds in hy-ppv are still asymmetric. Furthermore, the stability of a hy-ppv structure containing 1–2 wt.% H 2O at D" pressures implies that post-perovskite may be a host for recycled or primordial hydrogen near the Earth’s core-mantle boundary.« less

On the structure of pressure fluctuations in simulated turbulent channel flow

NASA Technical Reports Server (NTRS)

Kim, John

1989-01-01

Pressure fluctuations in a turbulent channel flow are investigated by analyzing a database obtained from a direct numerical simulation. Detailed statistics associated with the pressure fluctuations are presented. Characteristics associated with the rapid (linear) and slow (nonlinear) pressure are discussed. It is found that the slow pressure fluctuations are larger than the rapid pressure fluctuations throughout the channel except very near the wall, where they are about the same magnitude. This is contrary to the common belief that the nonlinear source terms are negligible compared to the linear source terms. Probability density distributions, power spectra, and two-point correlations are examined to reveal the characteristics of the pressure fluctuations. The global dependence of the pressure fluctuations and pressure-strain correlations are also examined by evaluating the integral associated with Green's function representations of them. In the wall region where the pressure-strain terms are large, most contributions to the pressure-strain terms are from the wall region (i.e., local), whereas away from the wall where the pressure-strain terms are small, contributions are global. Structures of instantaneous pressure and pressure gradients at the wall and the corresponding vorticity field are examined.

High-pressure-induced water penetration into 3-­isopropylmalate dehydrogenase

PubMed Central

Nagae, Takayuki; Kawamura, Takashi; Chavas, Leonard M. G.; Niwa, Ken; Hasegawa, Masashi; Kato, Chiaki; Watanabe, Nobuhisa

2012-01-01

Hydrostatic pressure induces structural changes in proteins, including denaturation, the mechanism of which has been attributed to water penetration into the protein interior. In this study, structures of 3-isopropylmalate dehydrogenase (IPMDH) from Shewanella oneidensis MR-1 were determined at about 2 Å resolution under pressures ranging from 0.1 to 650 MPa using a diamond anvil cell (DAC). Although most of the protein cavities are monotonically compressed as the pressure increases, the volume of one particular cavity at the dimer interface increases at pressures over 340 MPa. In parallel with this volume increase, water penetration into the cavity could be observed at pressures over 410 MPa. In addition, the generation of a new cleft on the molecular surface accompanied by water penetration could also be observed at pressures over 580 MPa. These water-penetration phenomena are considered to be initial steps in the pressure-denaturation process of IPMDH. PMID:22349232

Competition of superconductivity with the structural transition in M o 3 S b 7

DOE PAGES

Ye, G. Z.; Cheng, J. -G.; Yan, Jiaqiang; ...

2016-12-14

Prior to the superconducting transition at T c ≈ 2.3 K, Mo 3Sb 7 undergoes a symmetry-lowering, cubic-to-tetragonal structural transition at T s = 53 K. In this paper, we have monitored the pressure dependence of these two transitions by measuring the resistivity of Mo 3Sb 7 single crystals under various hydrostatic pressures up to 15 GPa. The application of external pressure enhances T c but suppresses T s until P c ≈ 10 GPa, above which a pressure-induced first order structural transition takes place and is manifested by the phase coexistence in the pressure range 8 ≤ P ≤more » 12 GPa. The cubic phase above 12 GPa is also found to be superconducting with a higher T c ≈ 6 K that decreases slightly with further increasing pressure. The variations with pressure of T c and T s satisfy the Bilbro-McMillan equation, i.e. T c nT s 1-n = constant, thus suggesting the competition of superconductivity with the structural transition that has been proposed to be accompanied with a spin-gap formation at T s. Finally, this scenario is supported by our first-principles calculations which imply the plausible importance of magnetism that competes with the superconductivity in Mo 3Sb 7.« less

Pressure-induced phase transitions and correlation between structure and superconductivity in iron-based superconductor Ce(O(0.84)F(0.16))FeAs.

PubMed

Zhao, Jinggeng; Liu, Haozhe; Ehm, Lars; Dong, Dawei; Chen, Zhiqiang; Liu, Qingqing; Hu, Wanzheng; Wang, Nanlin; Jin, Changqing

2013-07-15

High-pressure angle-dispersive X-ray diffraction experiments on iron-based superconductor Ce(O(0.84)F(0.16))FeAs were performed up to 54.9 GPa at room temperature. A tetragonal to tetragonal isostructural phase transition starts at about 13.9 GPa, and a new high-pressure phase has been found above 33.8 GPa. At pressures above 19.9 GPa, Ce(O(0.84)F(0.16))FeAs completely transforms to a high-pressure tetragonal phase, which remains in the same tetragonal structure with a larger a-axis and smaller c-axis than those of the low-pressure tetragonal phase. The structure analysis shows a discontinuity in the pressure dependences of the Fe-As and Ce-(O, F) bond distances, as well as the As-Fe-As and Ce-(O, F)-Ce bond angles in the transition region, which correlates with the change in T(c) of this compound upon compression. The isostructural phase transition in Ce(O(0.84)F(0.16))FeAs leads to a drastic drop in the superconducting transition temperature T(c) and restricts the superconductivity at low temperature. For the 1111-type iron-based superconductors, the structure evolution and following superconductivity changes under compression are related to the radius of lanthanide cations in the charge reservoir layer.

Explosion-Induced Implosions of Cylindrical Shell Structures

NASA Astrophysics Data System (ADS)

Ikeda, C. M.; Duncan, J. H.

2010-11-01

An experimental study of the explosion-induced implosion of cylindrical shell structures in a high-pressure water environment was performed. The shell structures are filled with air at atmospheric pressure and are placed in a large water-filled pressure vessel. The vessel is then pressurized to various levels P∞=αPc, where Pc is the natural implosion pressure of the model and α is a factor that ranges from 0.1 to 0.9. An explosive is then set off at various standoff distances, d, from the model center line, where d varies from R to 10R and R is the maximum radius of the explosion bubble. High-speed photography (27,000 fps) was used to observe the explosion and resulting shell structure implosion. High-frequency underwater blast sensors recorded dynamic pressure waves at 6 positions. The cylindrical models were made from aluminum (diameter D = 39.1 mm, wall thickness t = 0.89 mm, length L = 240 mm) and brass (D = 16.7 mm, t = 0.36 mm, L=152 mm) tubes. The pressure records are interpreted in light of the high-speed movies. It is found that the implosion is induced by two mechanisms: the shockwave generated by the explosion and the jet formed during the explosion-bubble collapse. Whether an implosion is caused by the shockwave or the jet depends on the maximum bubble diameter and the standoff distance.

Local structure of solid Rb at megabar pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Panfilis, S.; Gorelli, F.; Santoro, M.

2015-06-07

We have investigated the local and electronic structure of solid rubidium by means of x-ray absorption spectroscopy up to 101.0 GPa, thus doubling the maximum investigated experimental pressure. This study confirms the predicted stability of phase VI and was completed by the combination of two pivotal instrumental solutions. On one side, we made use of nanocrystalline diamond anvils, which, contrary to the more commonly used single crystal diamond anvils, do not generate sharp Bragg peaks (glitches) at specific energies that spoil the weak fine structure oscillations in the x-ray absorption cross section. Second, we exploited the performance of a state-of-the-artmore » x-ray focussing device yielding a beam spot size of 5 × 5 μm{sup 2}, spatially stable over the entire energy scan. An advanced data analysis protocol was implemented to extract the pressure dependence of the structural parameters in phase VI of solid Rb from 51.2 GPa up to the highest pressure. A continuous reduction of the nearest neighbour distances was observed, reaching about 6% over the probed pressure range. We also discuss a phenomenological model based on the Einstein approximation to describe the pressure behaviour of the mean-square relative displacement. Within this simplified scheme, we estimate the Grüneisen parameter for this high pressure Rb phase to be in the 1.3–1.5 interval.« less

High-pressure Raman study on the superconducting pyrochlore oxide Cd2Re2O7

NASA Astrophysics Data System (ADS)

Matsubayashi, Yasuhito; Hasegawa, Takumi; Ogita, Norio; Yamaura, Jun-ichi; Hiroi, Zenji

2018-05-01

The superconducting pyrochlore oxide Cd2Re2O7 (Tc = 1 K), which is now considered as a candidate of the spin-orbit-coupled metal, shows an inversion-symmetry-breaking structural transition at Ts1 = 200 K . Ts1 decreases with increasing pressure and disappears at around Pc = 4.2 GPa , where at least four high-pressure phases with tiny structural distortions are suggested by means of powder X-ray diffraction [Yamaura PRB 2017]. We have carried out Raman scattering experiments to investigate changes in the crystal symmetry under high pressures up to 4.8 GPa. A structural transition at 1.9-3.0 GPa and the recovery of inversion symmetry above Pc are observed at 12 K.

Porous matrix structures for alkaline electrolyte fuel cells

NASA Technical Reports Server (NTRS)

Vine, R. W.; Narsavage, S. T.

1975-01-01

A number of advancements have been realized by a continuing research program to develop higher chemically stable porous matrix structures with high bubble pressure (crossover resistance) for use as separators in potassium hydroxide electrolyte fuel cells. More uniform, higher-bubble-pressure asbestos matrices were produced by reconstituting Johns-Manville asbestos paper; Fybex potassium titanate which was found compatible with 42% KOH at 250 F for up to 3000 hr; good agreement was found between bubble pressures predicted by an analytical study and those measured with filtered structures; Teflon-bonded Fybex matrices with bubble pressures greater than 30 psi were obtained by filtering a water slurry of the mixture directly onto fuel cell electrodes; and PBI fibers have satisfactory compatibility with 42% KOH at 250 F.

Analysis of Dependence of the Properties of Alloy V95 on the Pressure Applied to Crystallizing Metal

NASA Astrophysics Data System (ADS)

Korostelev, V. F.; Khromova, L. P.; Denisov, M. S.

2017-05-01

Results of a study aimed at formation of a single-phase fine-grained structure in pistons from aluminum alloy V95 in the process of their fabrication, which involves isostatic pressing of liquid metal before the start of crystallization, application of pressure to the crystallizing metal, and holding under pressure in the process of cooling to the shop temperature, are presented. The ultimate strength and the structure of alloy V95 after casting with imposition of pressure are determined. An example of application of the method suggested for fabricating cast billets ∅ 82 × 70 mm in size with a uniform dense structure without gas shrinkage defects, volume and dendritic segregation is considered.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dmowski, W.; Gierlotka, S.; Wang, Z.

Through high-energy x-ray diffraction and atomic pair density function analysis we find that Zr-based metallic alloy, heated to the supercooled liquid state under hydrostatic pressure and then quenched to room temperature, exhibits a distinct glassy structure. The PDF indicates that the Zr-Zr distances in this glass are significantly reduced compared to those quenched without pressure. Annealing at the glass transition temperature at ambient pressure reverses structural changes and the initial glassy state is recovered. This result suggests that pressure causes a liquid-to-liquid phase transition in this metallic alloy supercooled melt. Such a pressure induced transition is known for covalent liquids,more » but has not been observed for metallic liquids. The High Pressure Quenched glasses are stable in ambient conditions after decompression.« less

Simulation of Surface Pressure Induced by Vortex/Body Interaction

NASA Astrophysics Data System (ADS)

He, M.; Islam, M.; Veitch, B.; Bose, N.; Colbourne, M. B.; Liu, P.

When a strong vortical wake impacts a structure, the pressure on the impacted surface sees large variations in its amplitude. This pressure fluctuation is one of the main sources causing severe structural vibration and hydrodynamic noise. Economical and effective prediction methods of the fluctuating pressure are required by engineers in many fields. This paper presents a wake impingement model (WIM) that has been incorporated into a panel method code, Propella, and its applications in simulations of a podded propeller wake impacting on a strut. Simulated strut surface pressure distributions and variations are compared with experimental data in terms of time-averaged components and phase-averaged components. The pressure comparisons show that the calculated results are in a good agreement with experimental data.

Interrelationship of Nondestructive Evaluation Methodologies Applied to Testing of Composite Overwrapped Pressure Vessels

NASA Technical Reports Server (NTRS)

Leifeste, Mark R.

2007-01-01

Composite Overwrapped Pressure Vessels (COPVs) are commonly used in spacecraft for containment of pressurized gases and fluids, incorporating strength and weight savings. The energy stored is capable of extensive spacecraft damage and personal injury in the event of sudden failure. These apparently simple structures, composed of a metallic media impermeable liner and fiber/resin composite overwrap are really complex structures with numerous material and structural phenomena interacting during pressurized use which requires multiple, interrelated monitoring methodologies to monitor and understand subtle changes critical to safe use. Testing of COPVs at NASA Johnson Space Center White Sands T est Facility (WSTF) has employed multiple in-situ, real-time nondestructive evaluation (NDE) methodologies as well as pre- and post-test comparative techniques to monitor changes in material and structural parameters during advanced pressurized testing. The use of NDE methodologies and their relationship to monitoring changes is discussed based on testing of real-world spacecraft COPVs. Lessons learned are used to present recommendations for use in testing, as well as a discussion of potential applications to vessel health monitoring in future applications.

Effect of spin-orbit interactions on the structural stability, thermodynamic properties, and transport properties of lead under pressure

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2018-03-01

The paper investigates the role of spin-orbit interaction in the prediction of structural stability, lattice dynamics, elasticity, thermodynamic and transport properties (electrical resistivity and thermal conductivity) of lead under pressure with the FP-LMTO (full-potential linear-muffin-tin orbital) method for the first-principles band structure calculations. Our calculations were carried out for three polymorphous lead modifications (fcc, hcp, and bcc) in generalized gradient approximation with the exchange-correlation functional PBEsol. They suggest that compared to the scalar-relativistic calculation, the account for the SO effects insignificantly influences the compressibility of Pb. At the same time, in the calculation of phonon spectra and transport properties, the role of SO interaction is important, at least, for P ≲150 GPa. At higher pressures, the contribution from SO interaction reduces but not vanishes. As for the relative structural stability, our studies show that SO effects influence weakly the pressure of the fcc →hcp transition and much higher the pressure of the hcp →bcc transition.

XRD and XAS structural study of CuAlO2 under high pressure.

PubMed

Pellicer-Porres, J; Segura, A; Ferrer-Roca, Ch; Polian, A; Munsch, P; Kim, D

2013-03-20

We present the results of x-ray diffraction and x-ray absorption spectroscopy experiments in CuAlO(2) under high pressure. We discuss the polarization dependence of the x-ray absorption near-edge structure at the Cu K-edge. XRD under high pressure evidences anisotropic compression, the a-axis being more compressible than the c-axis. EXAFS yields the copper-oxygen bond length, from which the only internal parameter of the delafossite structure is deduced. The combination of anisotropic compression and the internal parameter decrease results in a regularization of the AlO(6) octahedra. The anisotropic compression is related to the chemical trends observed in the lattice parameters when Al is substituted by other trivalent cations. Both experiments evidence the existence of an irreversible phase transition that clearly manifests at 35 ± 2 GPa. The structure of the high-pressure polymorph could not be determined, but it implies a change of the Cu environment, which remains anisotropic. Precursor effects are observed from the lowest pressures, which are possibly related to crystal breaking at a submicroscopic scale with partial reorientation of the crystallites.

XRD and XAS structural study of CuAlO2 under high pressure

NASA Astrophysics Data System (ADS)

Pellicer-Porres, J.; Segura, A.; Ferrer-Roca, Ch; Polian, A.; Munsch, P.; Kim, D.

2013-03-01

We present the results of x-ray diffraction and x-ray absorption spectroscopy experiments in CuAlO2 under high pressure. We discuss the polarization dependence of the x-ray absorption near-edge structure at the Cu K-edge. XRD under high pressure evidences anisotropic compression, the a-axis being more compressible than the c-axis. EXAFS yields the copper-oxygen bond length, from which the only internal parameter of the delafossite structure is deduced. The combination of anisotropic compression and the internal parameter decrease results in a regularization of the AlO6 octahedra. The anisotropic compression is related to the chemical trends observed in the lattice parameters when Al is substituted by other trivalent cations. Both experiments evidence the existence of an irreversible phase transition that clearly manifests at 35 ± 2 GPa. The structure of the high-pressure polymorph could not be determined, but it implies a change of the Cu environment, which remains anisotropic. Precursor effects are observed from the lowest pressures, which are possibly related to crystal breaking at a submicroscopic scale with partial reorientation of the crystallites.

A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB

NASA Astrophysics Data System (ADS)

Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang

2018-04-01

The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.

The effect of char structure on burnout during pulverized coal combustion at pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, G.; Wu, H.; Benfell, K.E.

An Australian bituminous coal sample was burnt in a drop tube furnace (DTF) at 1 atm and a pressurized drop tube furnace (PDTF) at 15 atm. The char samples were collected at different burnout levels, and a scanning electron microscope was used to examine the structures of chars. A model was developed to predict the burnout of char particles with different structures. The model accounts for combustion of the thin-walled structure of cenospheric char and its fragmentation during burnout. The effect of pressure on reaction rate was also considered in the model. As a result, approximately 40% and 70% cenosphericmore » char particles were observed in the char samples collected after coal pyrolysis in the DTF and PDTF respectively. A large number of fine particles (< 30 mm) were observed in the 1 atm char samples at burnout levels between 30% and 50%, which suggests that significant fragmentation occurred during early combustion. Ash particle size distributions show that a large number of small ash particles formed during burnout at high pressure. The time needed for 70% char burnout at 15 atm is approximately 1.6 times that at 1 atm under the same temperature and gas environment conditions, which is attributed to the different pressures as well as char structures. The overall reaction rate for cenospheric char was predicted to be approximately 2 times that of the dense chars, which is consistent with previous experimental results. The predicted char burnout including char structures agrees reasonably well with the experimental measurements that were obtained at 1 atm and 15 atm pressures.« less

Radiation-induced disorder in compressed lanthanide zirconates.

PubMed

Park, Sulgiye; Tracy, Cameron L; Zhang, Fuxiang; Park, Changyong; Trautmann, Christina; Tkachev, Sergey N; Lang, Maik; Mao, Wendy L; Ewing, Rodney C

2018-02-28

The effects of swift heavy ion irradiation-induced disordering on the behavior of lanthanide zirconate compounds (Ln 2 Zr 2 O 7 where Ln = Sm, Er, or Nd) at high pressures are investigated. After irradiation with 2.2 GeV 197 Au ions, the initial ordered pyrochlore structure (Fd3[combining macron]m) transformed to a defect-fluorite structure (Fm3[combining macron]m) in Sm 2 Zr 2 O 7 and Nd 2 Zr 2 O 7 . For irradiated Er 2 Zr 2 O 7 , which has a defect-fluorite structure, ion irradiation induces local disordering by introducing Frenkel defects despite retention of the initial structure. When subjected to high pressures (>29 GPa) in the absence of irradiation, all of these compounds transform to a cotunnite-like (Pnma) phase, followed by sluggish amorphization with further compression. However, if these compounds are irradiated prior to compression, the high pressure cotunnite-like phase is not formed. Rather, they transform directly from their post-irradiation defect-fluorite structure to an amorphous structure upon compression (>25 GPa). Defects and disordering induced by swift heavy ion irradiation alter the transformation pathways by raising the energetic barriers for the transformation to the high pressure cotunnite-like phase, rendering it inaccessible. As a result, the high pressure stability field of the amorphous phase is expanded to lower pressures when irradiation is coupled with compression. The responses of materials in the lanthanide zirconate system to irradiation and compression, both individually and in tandem, are strongly influenced by the specific lanthanide composition, which governs the defect energetics at extreme conditions.

X-ray and neutron scattering studies of liquid formic acid DCOOD at various temperatures and under pressure

NASA Astrophysics Data System (ADS)

Nasr, Salah; Bellissent-Funel, Marie-Claire; Cortès, Robert

1999-06-01

A structural investigation of fully deuterated liquid formic acid was performed by neutron scattering at pressure up to 3 kbar. The molecular pair correlation function was also deduced from x-ray study of DCOOD at ambient pressure and at 294 K. The results could be explained in terms of an open-chain structure with only two H bonds per molecule. The mean O⋯O distance is about 2.72 Å. The effect of both temperature and pressure on the hydrogen bond network is examined.

Recent advances in lightweight, filament-wound composite pressure vessel technology

NASA Technical Reports Server (NTRS)

Lark, R. F.

1977-01-01

A review of recent advances is presented for lightweight, high performance composite pressure vessel technology that covers the areas of design concepts, fabrication procedures, applications, and performance of vessels subjected to single cycle burst and cyclic fatigue loading. Filament wound fiber/epoxy composite vessels were made from S glass, graphite, and Kevlar 49 fibers and were equipped with both structural and nonstructural liners. Pressure vessels structural efficiencies were attained which represented weight savings, using different liners, of 40 to 60 percent over all titanium pressure vessels. Significant findings in each area are summarized.

An organic cosmo-barometer: Distinct pressure and temperature effects for methyl substituted polycyclic aromatic hydrocarbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montgomery, Wren; Watson, Jonathan S.; Sephton, Mark A., E-mail: w.montgomery@imperial.ac.uk

2014-04-01

There are a number of key structures that can be used to reveal the formation and modification history of organic matter in the cosmos. For instance, the susceptibility of organic matter to heat is well documented and the relative thermal stabilities of different isomers can be used as cosmothermometers. Yet despite being an important variable, no previously recognized organic marker of pressure exists. The absence of a pressure marker is unfortunate considering our ability to effectively recognize extraterrestrial organic structures both remotely and in the laboratory. There are a wide variety of pressures in cosmic settings that could potentially bemore » reflected by organic structures. Therefore, to develop an organic cosmic pressure marker, we have used state-of-the-art diamond anvil cell (DAC) and synchrotron-source Fourier transform infrared (FTIR) spectroscopy to reveal the effects of pressure on the substitution patterns for representatives of the commonly encountered methyl substituted naphthalenes, specifically the dimethylnaphthalenes. Interestingly, although temperature and pressure effects are concordant for many isomers, pressure appears to have the opposite effect to heat on the final molecular architecture of the 1,5-dimethylnaphthalene isomer. Our data suggest the possibility of the first pressure parameter or 'cosmo-barometer' (1,5-dimethylnaphthalene/total dimethylnaphthalenes) that can distinguish pressure from thermal effects. Information can be obtained from the new pressure marker either remotely by instrumentation on landers or rovers or directly by laboratory measurement, and its use has relevance for all cases where organic matter, temperature, and pressure interplay in the cosmos.« less

Velocity dependence of biphasic flow structuration: steady-state and oscillating flow effects

NASA Astrophysics Data System (ADS)

Tore Tallakstad, Ken; Jankov, Mihailo; Løvoll, Grunde; Toussaint, Renaud; Jørgen Mâløy, Knut; Grude Flekkøy, Eirik; Schmittbuhl, Jean; Schäfer, Gerhard; Méheust, Yves; Arendt Knudsen, Henning

2010-05-01

We study various types of biphasic flows in quasi-two-dimensional transparent porous models. These flows imply a viscous wetting fluid, and a lowly viscous one. The models are transparent, allowing the displacement process and structure to be monitored in space and time. Three different aspects will be presented: 1. In stationary biphasic flows, we study the relationship between the macroscopic pressure drop (related to relative permeability) and the average flow rate, and how this arises from the cluster size distribution of the lowly viscous fluid [1]. 2. In drainage situations, we study how the geometry of the invader can be explained, and how it gives rise to apparent dynamic capillary effects. We show how these can be explained by viscous effects on evolving geometries of invading fluid [2]. 3. We study the impact of oscillating pressure fields superimposed to a background flow over the flow regimes patterns [3]. Steady-State Two-Phase Flow in Porous Media: Statistics and Transport Properties. First, in stationary flow with a control of the flux of both fluids, we show how the pressure drop depends on the flow rate. We will show that the dynamics is dominated by the interplay between a viscous pressure field from the wetting fluid and bubble transport of a less viscous, nonwetting phase. In contrast with more studied displacement front systems, steady-state flow is in equilibrium, statistically speaking. The corresponding theoretical simplicity allows us to explain a data collapse in the cluster size distribution of lowly viscous fluid in the system, as well as the relation |?P|∞√Ca--. This allows to explain so called relative permeability effects by the morphological changes of the cluster size distribution. Influence of viscous fingering on dynamic saturation-pressure curves in porous media. Next, we study drainage in such models, and investigate the relationship between the pressure field and the morphology of the invading fluid. This allows to model the impact of the saturation changes in the system over the pressure difference between the wetting and non wetting phase. We show that the so-called dynamic effects referred in the hydrology literature of experimentally measured capillary pressure curves might be explained by the combined effect of capillary pressure along the invasion front of the gaseous phase and pressure changes caused by viscous effects. A detailed study of the structure optically followed shows that the geometry of the invader is self-similar with two different behaviors at small and large scales: the structure corresponds to the ones of invasion percolation models at small scales (capillary fingering structures with fractal dimension D=1.83), whereas at large scales, viscous pressure drops dominate over the capillary threshold variations, and the structures are self-similar fingering structures with a fractal dimension corresponding to Dielectric Breakdown Models (variants of the DLA model), with D ≠ƒ 1.5. The cross-over scale is set by the scale at which capillary fluctuations are of the order of the viscous pressure drops. This leads physically to the fact that cross-over scale between the two fingering dimensions, goes like the inverse of the capillary number. This study utilizes these geometrical characteristics of the viscous fingers forming in dynamic drainage, to obtain a meaningfull scaling law for the saturation-pressure curve at finite speed, i.e. the so-called dynamic capillary pressure relations. We thus show how the micromechanical interplay between viscous and capillary forces leads to some pattern formation, which results in a general form of dynamic capillary pressure relations. By combining these detailed informations on the displacement structure with global measures of pressure, saturation and controlling the capillary number Ca, a scaling relation relating pressure, saturation, system size and capillary number is developed. By applying this scaling relation, pressure-saturation curves for a wide range of capillary numbers can be collapsed. Effects of pressure oscillations on drainage in an elastic porous medium: The effects of seismic stimulation on the flow of two immiscible fluids in an elastic synthetic porous medium is experimentally investigated. A wetting fluid is slowly evacuated from the medium, while a pressure oscillation is applied on the injected non-wetting fluid. The amplitude and frequency of the pressure oscillations as well as the evacuation speed are kept constant throughout an experiment. The resulting morphology of the invading structure is found to be strongly dependent on the interplay between the amplitude and the frequency of the applied pressure oscillations and the elasticity of the porous medium. Different combinations of these properties yield morphologically similar structures, allowing a classification of structures that is found to depend on a proposed dimensionless number. [1] Tallakstad, K.T., H.A. Knudsen, T. Ramstad, G. Løvoll, K.J. Maløy, R. Toussaint and E.G. Flekkøy , Steady-state two-phase flow in porous media: statistics and transport properties, Phys. Rev. Lett. 102, 074502 (2009). doi:10.1103/PhysRevLett.102.074502 [2] Løvoll, G., M. Jankov, K.J. Maløy, R. Toussaint, J. Schmittbuhl, G. Schaefer and Y. Ḿ eheust, Influence of viscous fingering on dynamic saturation-pressure curves in porous media, submitted to Transport In Porous Media, (2010) [3] Jankov, M., G. Løvoll, H.A. Knudsen, K.J. Maløy, R. Planet, R. Toussaint and E.G. Flekkøy; Effects of pressure oscillations on drainage in an elastic porous medium, Transport In Porous Media, in press (2010).

Structural phase transitions in SrTiO 3 nanoparticles

DOE PAGES

Zhang, Han; Liu, Sizhan; Scofield, Megan E.; ...

2017-08-04

We present that pressure dependent structural measurements on monodispersed nanoscale SrTiO 3 samples with average diameters of 10 to ~80 nm were conducted to enhance the understanding of the structural phase diagram of nanoscale SrTiO 3. A robust pressure independent polar structure was found in the 10 nm sample for pressures up to 13 GPa, while a size dependent cubic to tetragonal transition occurs (at P = P c) for larger particle sizes. In conclusion, the results suggest that the growth of ~10 nm STO particles on substrates with significant lattice mismatch may maintain a polar state for a largemore » range of strain values, possibly enabling device use.« less

Structures of two intermediate phases between the B1 and B2 phases of PbS under high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yanchun, E-mail: liyc@ihep.ac.cn, E-mail: liuj@ihep.ac.cn; Lin, Chuanlong; Li, Xiaodong

2014-12-15

The structural transitions of PbS were investigated at pressures up to 50 GPa using synchrotron powder and single crystal X-ray diffraction (XRD) methods in diamond anvil cells. We found two intermediate phases between the B1 phase under atmospheric pressure and the B2 phase at 21.1 GPa, which is different to previous reports. The structures of these two intermediate phases were indexed as B27 and B33, respectively. Their structural parameters were investigated using density functional theory (DFT) calculations. Our results provide a new insight into understanding the transition pathway between the B1 and B2 phases in PbS.

Automatic procedure for stable tetragonal or hexagonal structures: application to tetragonal Y and Cd

NASA Astrophysics Data System (ADS)

Marcus, P. M.; Jona, F.

2005-05-01

A simple effective procedure (MNP) for finding equilibrium tetragonal and hexagonal states under pressure is described and applied. The MNP procedure finds a path to minima of the Gibbs free energy G at T=0 K (G=E+pV, E=energy per atom, p=pressure, V=volume per atom) for tetragonal and hexagonal structures by using the approximate expansion of G in linear and quadratic strains at an arbitrary initial structure to find a change in the strains which moves toward a minimum of G. Iteration automatically proceeds to a minimum within preset convergence criteria on the calculation of the minimum. Comparison is made with experimental results for the ground states of seven metallic elements in hexagonal close-packed (hcp), face- and body-centered cubic structures, and with a previous procedure for finding minima based on tracing G along the epitaxial Bain path (EBP) to a minimum; the MNP is more easily generalized than the EBP procedure to lower symmetry and more atoms in the unit cell. Comparison is also made with a molecular-dynamics program for crystal equilibrium structures under pressure and with CRYSTAL, a program for crystal equilibrium structures at zero pressure. Application of MNP to the elements Y and Cd, which have hcp ground states at zero pressure, finds minima of E at face-centered cubic (fcc) structure for both Y and Cd. Evaluation of all the elastic constants shows that fcc Y is stable, hence a metastable phase, but fcc Cd is unstable.

Improved Zirconia Oxygen-Separation Cell

NASA Technical Reports Server (NTRS)

Walsh, John V.; Zwissler, James G.

1988-01-01

Cell structure distributes feed gas more evenly for more efficent oxygen production. Multilayer cell structure containing passages, channels, tubes, and pores help distribute pressure evenly over zirconia electrolytic membrane. Resulting more uniform pressure distribution expected to improve efficiency of oxygen production.

Fully wireless pressure sensor based on endoscopy images

NASA Astrophysics Data System (ADS)

Maeda, Yusaku; Mori, Hirohito; Nakagawa, Tomoaki; Takao, Hidekuni

2018-04-01

In this paper, the result of developing a fully wireless pressure sensor based on endoscopy images for an endoscopic surgery is reported for the first time. The sensor device has structural color with a nm-scale narrow gap, and the gap is changed by air pressure. The structural color of the sensor is acquired from camera images. Pressure detection can be realized with existing endoscope configurations only. The inner air pressure of the human body should be measured under flexible-endoscope operation using the sensor. Air pressure monitoring, has two important purposes. The first is to quantitatively measure tumor size under a constant air pressure for treatment selection. The second purpose is to prevent the endangerment of a patient due to over transmission of air. The developed sensor was evaluated, and the detection principle based on only endoscopy images has been successfully demonstrated.

Zinc-blende to rocksalt transition in SiC in a laser-heated diamond-anvil cell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daviau, Kierstin; Lee, Kanani K. M.

2017-04-18

We explore the stability of the ambient pressure zinc-blende polymorph (B3) structure of silicon carbide (SiC) at high pressures and temperatures where it transforms to the rocksalt (B1) structure. We find that the transition occurs ~40 GPa lower than previously measured when heated to moderately high temperatures. A lower transition pressure is consistent with the transition pressures predicted in numerous ab initio computations. We find a large volume decrease across the transition of ~17%, with the volume drop increasing at higher formation pressures, suggesting this transition is volume driven yielding a nearly pressure-independent Clapeyron slope. Such a dramatic density increasemore » occurring at pressure is important to consider in applications where SiC is exposed to extreme conditions, such as in industrial applications or planetary interiors.« less

Towards band structure and band offset engineering of monolayer Mo(1-x)W(x)S2 via Strain

NASA Astrophysics Data System (ADS)

Kim, Joon-Seok; Ahmad, Rafia; Pandey, Tribhuwan; Rai, Amritesh; Feng, Simin; Yang, Jing; Lin, Zhong; Terrones, Mauricio; Banerjee, Sanjay K.; Singh, Abhishek K.; Akinwande, Deji; Lin, Jung-Fu

2018-01-01

Semiconducting transition metal dichalcogenides (TMDs) demonstrate a wide range of optoelectronic properties due to their diverse elemental compositions, and are promising candidates for next-generation optoelectronics and energy harvesting devices. However, effective band offset engineering is required to implement practical structures with desirable functionalities. Here, we explore the pressure-induced band structure evolution of monolayer WS2 and Mo0.5W0.5S2 using hydrostatic compressive strain applied in a diamond anvil cell (DAC) apparatus and theoretical calculations, in order to study the modulation of band structure and explore the possibility of band alignment engineering through different compositions. Higher W composition in Mo(1-x)W(x)S2 contributes to a greater pressure-sensitivity of direct band gap opening, with a maximum value of 54 meV GPa-1 in WS2. Interestingly, while the conduction band minima (CBMs) remains largely unchanged after the rapid gap increase, valence band maxima (VBMs) significantly rise above the initial values. It is suggested that the pressure- and composition-engineering could introduce a wide variety of band alignments including type I, type II, and type III heterojunctions, and allow to construct precise structures with desirable functionalities. No structural transition is observed during the pressure experiments, implying the pressure could provide selective modulation of band offset.

Phase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study

PubMed Central

Fan, Changzeng; Li, Jian; Wang, Limin

2014-01-01

We have explored the mechanical properties, electronic structures and phase transition behaviors of three designed new phases for element boron from ambient condition to high-pressure of 120 GPa including (1) a C2/c symmetric structure (m-B16); (2) a symmetric structure (c-B56) and (3) a Pmna symmetric structure (o-B24). The calculation of the elastic constants and phonon dispersions shows that the phases are of mechanical and dynamic stability. The m-B16 phase is found to transform into another new phase (the o-B16 phase) when pressure exceeds 68 GPa. This might offer a new synthesis strategy for o-B16 from the metastable m-B16 at low temperature under high pressure, bypassing the thermodynamically stable γ-B28. The enthalpies of the c-B56 and o-B24 phases are observed to increase with pressure. The hardness of m-B16 and o-B16 is calculated to be about 56 GPa and 61 GPa, approaching to the highest value of 61 GPa recorded for α-Ga-B among all available Boron phases. The electronic structures and bonding characters are analyzed according to the difference charge-density and crystal orbital Hamilton population (COHP), revealing the metallic nature of the three phases. PMID:25345910

Raman spectroscopy of triolein under high pressures

NASA Astrophysics Data System (ADS)

Tefelski, D. B.; Jastrzębski, C.; Wierzbicki, M.; Siegoczyński, R. M.; Rostocki, A. J.; Wieja, K.; Kościesza, R.

2010-03-01

This article presents results of the high pressure Raman spectroscopy of triolein. Triolein, a triacylglyceride (TAG) of oleic acid, is an unsaturated fat, present in natural oils such as olive oil. As a basic food component and an energy storage molecule, it has considerable importance for food and fuel industries. To generate pressure in the experiment, we used a high-pressure cylindrical chamber with sapphire windows, presented in (R.M. Siegoczyński, R. Kościesza, D.B. Tefelski, and A. Kos, Molecular collapse - modification of the liquid structure induced by pressure in oleic acid, High Press. Res. 29 (2009), pp. 61-66). Pressure up to 750 MPa was applied. A Raman spectrometer in "macro"-configuration was employed. Raman spectroscopy provides information on changes of vibrational modes related to structural changes of triolein under pressure. Interesting changes in the triglyceride C‒H stretching region at 2650-3100 cm-1 were observed under high-pressures. Changes were also observed in the ester carbonyl (C˭ O) stretching region 1700-1780 cm-1 and the C‒C stretching region at 1050-1150 cm-1. The overall luminescence of the sample decreased under pressure, making it possible to set longer spectrum acquisition time and obtain more details of the spectrum. The registered changes suggest that the high-pressure solid phase of triolein is organized as β-polymorphic, as was reported in (C. Akita, T. Kawaguchi, and F. Kaneko, Structural study on polymorphism of cis-unsaturated triacylglycerol: Triolein, J. Phys. Chem. B 110 (2006), pp. 4346-4353; E. Da Silva and D. Rousseau, Molecular order and thermodynamics of the solid-liquid transition in triglycerides via Raman spectroscopy, Phys. Chem. Chem. Phys. 10 (2008), pp. 4606-4613) (with temperature-induced phase transitions). The research has shown that Raman spectroscopy in TAGs under pressure reveals useful information about its structural changes.

ORION - Crew Module Side Hatch: Proof Pressure Test Anomaly Investigation

NASA Technical Reports Server (NTRS)

Evernden, Brent A.; Guzman, Oscar J.

2018-01-01

The Orion Multi-Purpose Crew Vehicle program was performing a proof pressure test on an engineering development unit (EDU) of the Orion Crew Module Side Hatch (CMSH) assembly. The purpose of the proof test was to demonstrate structural capability, with margin, at 1.5 times the maximum design pressure, before integrating the CMSH to the Orion Crew Module structural test article for subsequent pressure testing. The pressure test was performed at lower pressures of 3 psig, 10 psig and 15.75 psig with no apparent abnormal behavior or leaking. During pressurization to proof pressure of 23.32 psig, a loud 'pop' was heard at 21.3 psig. Upon review into the test cell, it was noted that the hatch had prematurely separated from the proof test fixture, thus immediately ending the test. The proof pressure test was expected be a simple verification but has since evolved into a significant joint failure investigation from both Lockheed Martin and NASA.

Monazite-type SrCr O 4 under compression

DOE PAGES

Gleissner, J.; Errandonea, Daniel; Segura, A.; ...

2016-10-20

We report a high-pressure study of monoclinic monazite-type SrCrO 4 up to 26 GPa. Therein we combined x-ray diffraction, Raman, and optical-absorption measurements with ab initio calculations, to find a pressure-induced structural phase transition of SrCrO 4 near 8-9 GPa. Evidence of a second phase transition was observed at 10-13 GPa. The crystal structures of the high-pressure phases were assigned to the tetragonal scheelite-type and monoclinic AgMnO 4-type structures. Both transitions produce drastic changes in the electronic band gap and phonon spectrum of SrCrO 4. We determined the pressure evolution of the band gap for the low- and high-pressure phasesmore » as well as the frequencies and pressure dependencies of the Raman-active modes. In all three phases most Raman modes harden under compression, however the presence of low-frequency modes which gradually soften is also detected. In monazite-type SrCrO 4, the band gap blueshifts under compression, but the transition to the scheelite phase causes an abrupt decrease of the band gap in SrCrO 4. Calculations showed good agreement with experiments and were used to better understand the experimental results. From x-ray-diffraction studies and calculations we determined the pressure dependence of the unit-cell parameters of the different phases and their ambient-temperature equations of state. The results are compared with the high-pressure behavior of other monazites, in particular PbCrO 4. A comparison of the high-pressure behavior of the electronic properties of SrCrO 4 (SrWO 4) and PbCrO 4 (PbWO 4) will also be made. Lastly, the possible occurrence of a third structural phase transition is discussed.« less

Structural properties of Sb 2S 3 under pressure: Evidence of an electronic topological transition

DOE PAGES

Efthimiopoulos, Ilias; Buchan, Cienna; Wang, Yuejian

2016-04-06

High-pressure Raman spectroscopy and x-ray diffraction of Sb 2S 3 up to 53 GPa reveals two phase transitions at 5 GPa and 15 GPa. The first transition is evidenced by noticeable compressibility changes in distinct Raman-active modes, in the lattice parameter axial ratios, the unit cell volume, as well as in specific interatomic bond lengths and bond angles. By taking into account relevant results from the literature, we assign these effects to a second-order isostructural transition arising from an electronic topological transition in Sb 2S 3 near 5 GPa. Close comparison between Sb 2S 3 and Sb 2S 3 upmore » to 10 GPa reveals a slightly diverse structural behavior for these two compounds after the isostructural transition pressure. This structural diversity appears to account for the different pressure-induced electronic behavior of Sb 2S 3 and Sb 2S 3 up to 10 GPa, i.e. the absence of an insulator-metal transition in Sb 2S 3 up to that pressure. Lastly, the second high-pressure modification appearing above 15 GPa appears to trigger a structural disorder at ~20 GPa; full decompression from 53 GPa leads to the recovery of an amorphous state.« less

Development of a hybrid wave based-transfer matrix model for sound transmission analysis.

PubMed

Dijckmans, A; Vermeir, G

2013-04-01

In this paper, a hybrid wave based-transfer matrix model is presented that allows for the investigation of the sound transmission through finite multilayered structures placed between two reverberant rooms. The multilayered structure may consist of an arbitrary configuration of fluid, elastic, or poro-elastic layers. The field variables (structural displacements and sound pressures) are expanded in terms of structural and acoustic wave functions. The boundary and continuity conditions in the rooms determine the participation factors in the pressure expansions. The displacement of the multilayered structure is determined by the mechanical impedance matrix, which gives a relation between the pressures and transverse displacements at both sides of the structure. The elements of this matrix are calculated with the transfer matrix method. First, the hybrid model is numerically validated. Next a comparison is made with sound transmission loss measurements of a hollow brick wall and a sandwich panel. Finally, numerical simulations show the influence of structural damping, room dimensions and plate dimensions on the sound transmission loss of multilayered structures.

Analysis and Design of the NASA Langley Cryogenic Pressure Box

NASA Technical Reports Server (NTRS)

Glass, David E.; Stevens, Jonathan C.; Vause, R. Frank; Winn, Peter M.; Maguire, James F.; Driscoll, Glenn C.; Blackburn, Charles L.; Mason, Brian H.

1999-01-01

A cryogenic pressure box was designed and fabricated for use at NASA Langley Research Center (LaRC) to subject 72 in. x 60 in. curved panels to cryogenic temperatures and biaxial tensile loads. The cryogenic pressure box is capable of testing curved panels down to -423 F (20K) with 54 psig maximum pressure on the concave side, and elevated temperatures and atmospheric pressure on the convex surface. The internal surface of the panel is cooled by high pressure helium as that is cooled to -423 F by liquid helium heat exchangers. An array of twelve independently controlled fans circulate the high pressure gaseous helium to provide uniform cooling on the panel surface. The load introduction structure, consisting of four stainless steel load plates and numerous fingers attaching the load plates to the test panel, is designed to introduce loads into the test panel that represent stresses that will he observed in the actual tank structure. The load plates are trace cooled with liquid nitrogen to reduce thermal gradients that may result in bending the load plates, and thus additional stresses in the test panel. The design of the cryogenic systems, load introduction structure, and control system are discussed in this report.

Pressure-induced dramatic changes in organic–inorganic halide perovskites

PubMed Central

Yang, Wenge

2017-01-01

Organic–inorganic halide perovskites have emerged as a promising family of functional materials for advanced photovoltaic and optoelectronic applications with high performances and low costs. Various chemical methods and processing approaches have been employed to modify the compositions, structures, morphologies, and electronic properties of hybrid perovskites. However, challenges still remain in terms of their stability, the use of environmentally unfriendly chemicals, and the lack of an insightful understanding into structure–property relationships. Alternatively, pressure, a fundamental thermodynamic parameter that can significantly alter the atomic and electronic structures of functional materials, has been widely utilized to further our understanding of structure–property relationships, and also to enable emergent or enhanced properties of given materials. In this perspective, we describe the recent progress of high-pressure research on hybrid perovskites, particularly regarding pressure-induced novel phenomena and pressure-enhanced properties. We discuss the effect of pressure on structures and properties, their relationships and the underlying mechanisms. Finally, we give an outlook on future research avenues in which high pressure and related alternative methods such as chemical tailoring and interfacial engineering may lead to novel hybrid perovskites uniquely suited for high-performance energy applications. PMID:29147500

Fabrication of Artificial Leaf to Develop Fluid Pump Driven by Surface Tension and Evaporation

NASA Astrophysics Data System (ADS)

Lee, Minki; Lim, Hosub; Lee, Jinkee

2017-11-01

Plants transport water from roots to leaves via xylem through transpiration, which is an evaporation process that occurs at the leaves. During transpiration, negative pressure can be generated by the porous structure of mesophyll cells in the leaves. Here, an artificial leaf mimicking structure using hydrogel, which has a nanoporous structure is fabricated. The cryogel method is used to develop a hierarchy structure on the nano- and microscale in the hydrogel media that is similar to the mesophyll cells and veins of a leaf, respectively. The theoretical model is analyzed to calculate the flow resistance in the artificial leaf, and compare the model with the experimental results. The experiment involves connecting a glass capillary tube at the bottom of the artificial leaf to observe the fluid velocity in the glass capillary tube generated by the negative pressure. The use of silicone oil as fluid instead of water to increase the flow resistance enables the measurement of negative pressure. The negative pressure of the artificial leaf is affected by several variables (e.g., pore size, wettability of the structure). Finally, by decreasing the pore size and increasing the wettability, the maximum negative pressure of the artificial leaf, -7.9 kPa is obtained.

P-T phase diagram and structural transformations of molten P2O5 under pressure

NASA Astrophysics Data System (ADS)

Brazhkin, V. V.; Katayama, Y.; Lyapin, A. G.; Saitoh, H.

2014-03-01

The P2O5 compound is an archetypical glass-forming oxide with a record high hygroscopicity, which makes its study extremely difficult. We present the in situ x-ray diffraction study of the pressure-temperature phase diagram of P2O5 and, particularly, of the liquid P2O5 structure under high pressure up to 10 GPa. Additionally, quenching from the melt has been used to extend the melting curve up to 15 GPa. We found that structural transformation in the liquid P2O5 under pressure is unique and includes three stages: first, the disappearance of the intermediate range order of the melt together with a slow increase in the average first-coordination number (P-O and O-P neighbors) up to 4 GPa; second, the "normal" compression almost without structural modification at higher pressures up to 8-9 GPa; and, finally, the abrupt change of the short-range order structure of the liquid with the jumplike increase at 9-10 GPa. The last stage correlates with the melting curve maximum (≈1250 °C) at ≈10 GPa and can be interpreted as a transformation to the liquid phase with entirely fivefold-coordinated phosphorus and twofold-coordinated oxygen atoms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leskovar, Matjaz; Koncar, Bostjan

An ex-vessel steam explosion may occur when during a severe reactor accident the reactor vessel fails and the molten core pours into the water in the reactor cavity. A steam explosion is a fuel coolant interaction process where the heat transfer from the melt to water is so intense and rapid that the timescale for heat transfer is shorter than the timescale for pressure relief. This can lead to the formation of shock waves and production of missiles at later times, during the expansion of the highly pressurized water vapor, that may endanger surrounding structures. In contrast to specialized steammore » explosion CFD codes, where the steam explosion is modeled on micro-scale using fundamental averaged multiphase flow conservation equations, in the presented approach the steam explosion is modeled in a simplified manner as an expanding high-pressure pre-mixture of dispersed molten fuel, liquid water and vapor. Applying the developed steam explosion model, a comprehensive analysis of the ex-vessel steam explosion in a typical PWR reactor cavity was done using the CFD code CFX-10. At four selected locations, which are of importance for the assessment of the vulnerability of cavity structures, the pressure histories were recorded and the corresponding pressure impulses calculated. The pressure impulses determine the destructive potential of the steam explosion and represent the input for the structural mechanical analysis of the cavity structures. The simulation results show that the pressure impulses depend mainly on the steam explosion energy conversion ratio, whereas the influence of the pre-mixture vapor volume fraction, which is a parameter in our model and determines the maximum steam explosion pressure, is not significant. (authors)« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jaffe, Adam; Lin, Yu; Beavers, Christine M.

Here, we report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX 3 (MA = CH 3NH 3 +, X = Br – or I –) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites’ precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaquemore » black with compression. Indeed, electronic conductivity measurements of (MA)PbI 3 obtained within a diamond-anvil cell show that the material’s resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(Br xI 1–x) 3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors.« less

High-pressure studies on Ba-doped cobalt perovskites by neutron diffraction

NASA Astrophysics Data System (ADS)

Cao, Huibo; Garlea, Vasile; Wang, Fangwei; Dos Santos, Antonio; Cheng, Zhaohua

2012-02-01

Cobalt perovskite possess rich structural, magnetic and electrical properties depending on the subtle balance of the interactions among the spin, charge, and orbital degrees of freedom. Divalent hole-doped cobalt perovskites LaA^2+CoO3 exhibit structural phase transitions, metal-insulator transitions, and multi-magnetic phase transitions. High-pressure measurement is believed to mimic the size effects of the doped ions. We performed neutron diffraction experiments on selected Ba-doped LaCoO3 under pressures up to 6.3 GPa at SNAP at Spallation Neutron Source of ORNL. This work focuses on the high-pressure effects of the selected Ba-doped samples and the change of the phase diagram with pressure.

High pressure polymorphs and amorphization of upconversion host material NaY(WO{sub 4}){sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Fang; Yue, Binbin, E-mail: yuebb@hpstar.ac.cn, E-mail: chenbin@hpstar.ac.cn; The Advanced Light Source, Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, California 94720

2016-07-25

The pressure effect on the structural change of upconversion host material NaY(WO{sub 4}){sub 2} was studied by using in-situ synchrotron X-ray diffraction. A transition from the initial scheelite phase to the M-fergusonite phase occurs near 10 GPa, and another phase transition is found near 27.5 GPa, which could be an isostructural transition without symmetry change. The sample becomes amorphous when the pressure is fully released from high pressure. This work demonstrates the possibility of synthesizing various polymorph structures for non-linear optical applications with a high pressure, chemical doping, or strained thin-film nanostructure process.

High-pressure x-ray diffraction study on lithium borohydride using a synchrotron radiation

NASA Astrophysics Data System (ADS)

Nakano, S.; Nakayama, A.; Kikegawa, T.

2008-07-01

Lithium borohydride (LiBH4) was compressed up to 10 GPa using a diamond-anvil-cell to investigate its high-pressure structure. In-situ x-ray diffraction profiles indicated a pressure-induced transformation at 1.1 GPa, which was consistent with the previous experimental observation such as Raman scattering spectroscopy. The high-pressure phase was indexed on a tetragonal symmetry of P42/mmc, which was not corresponding some structural models proposed by previous calculation studies. An unknown substance (presumably another Li-B-H compound), which was contained in the starting material, also transformed into its high-pressure phase at 0.6 GPa without any relation to the transformation of LiBH4.

Putting the Squeeze on Biology: Biomolecules Under Pressure

ScienceCinema

Sol Gruner

2017-12-09

Modest pressures encountered in the biosphere (i.e., below a few kbar) have extraordinary effects on biomembranes and proteins. These include pressure denaturation of proteins, dramatic changes in protein-protein association, substrate binding, membrane ion transport, DNA transcription, virus infectivity, and enzyme kinetics. Yet all of the biomaterials involved are highly incompressible. The challenge to the physicist is to understand the structural coupling between these effects and pressure to elucidate the relevant mechanisms. X-ray diffraction studies of membranes and proteins under pressure will be described. It is seen that it is not so much the magnitude of the changes, but rather the differential compressibilities of different parts of the structure that are responsible for effects.

Suppression of Magnetic Order before the Superconducting Dome in MnP

NASA Astrophysics Data System (ADS)

Yano, Shin-ichiro; Lançon, Diane; Rønnow, Henrik M.; Hansen, Thomas C.; Ressouche, Eric; Qureshi, Navid; Ouladdiaf, Bachir; Gardner, Jason S.

2018-02-01

We have performed neutron diffraction experiments on the manganese superconductor, MnP, under applied pressure. Higher harmonics of the previously reported double helix (2δ and 3δ) at ambient pressure were observed and a new magnetic phases was discovered as hydrostatic pressure was applied to a polycrystalline sample below the pressure required to induce superconductivity. The double helix magnetic structure is suppressed by 0.7 GPa. A new incommensurate magnetic structure with propagation vector ˜ (0.25,0.25,0.125) was found at 1.5 GPa. The application of higher pressures results in the quenching of the incommensurate phase and broad, diffuse magnetic scattering develops before the superconducting phase. Single crystal studies complement the polycrystalline data confirming the magnetic propagation vector in the low pressure phase.

An investigation on the effect of impurity position on the binding energy of quantum box under electric field with pressure and temperature

NASA Astrophysics Data System (ADS)

Yilmaz, S.; Kirak, M.

2018-05-01

In the present study, we have studied theoretically the influences of donor impurity position on the binding energy of a GaAs cubic quantum box structure. The binding energy is calculated as functions of the position of impurity, electric field, temperature and hydrostatic pressure. The variational method is employed to obtain the energy eigenvalues of the structure in the framework of the effective mass approximation. It has been found that the impurity positions with electric field, pressure and temperature have an important effect on the binding energy of structure considered. The results can be used to manufacture semiconductor device application by manipulating the binding energy with the impurity positions, electric field, pressure and temperature.

First-principles investigation of structural, elastic, lattice dynamical and thermodynamic properties of lithium sulfur under pressure

NASA Astrophysics Data System (ADS)

Saib, S.; Bouarissa, N.

2017-10-01

In this study we report on the influence of hydrostatic pressure on structural, elastic, lattice dynamical and thermal properties of Li2S in the anti-fluorite structure using ab initio pseudopotential approach based on the density functional perturbation theory. Our results are found to be in good agreement with those existing in the literature. The present phonon dispersion spectra, dielectric constants and Born effective charges may be seen as the first investigation for the material under load. The pressure dependence of all features of interest has been examined and discussed. Besides, the temperature dependence of the lattice parameter and bulk modulus is predicted. The generalized elastic stability criteria showed that the material of interest is mechanically unstable for pressures beyond 55 GPa.

Correlated topographic and structural modification on Si surface during multi-shot femtosecond laser exposures: Si nanopolymorphs as potential local structural nanomarkers

NASA Astrophysics Data System (ADS)

Ionin, A. A.; Kudryashov, S. I.; Levchenko, A. O.; Nguyen, L. V.; Saraeva, I. N.; Rudenko, A. A.; Ageev, E. I.; Potorochin, D. V.; Veiko, V. P.; Borisov, E. V.; Pankin, D. V.; Kirilenko, D. A.; Brunkov, P. N.

2017-09-01

High-pressure Si-XII and Si-III nanocrystalline polymorphs, as well as amorphous Si phase, appear consequently during multi-shot femtosecond-laser exposure of crystalline Si wafer surface above its spallation threshold along with permanently developing quasi-regular surface texture (ripples, microcones), residual hydrostatic stresses and subsurface damage, which are characterized by scanning and transmission electron microscopy, as well as by Raman micro-spectroscopy. The consequent yields of these structural Si phases indicate not only their spatially different appearance, but also potentially enable to track nanoscale, transient laser-induced high-pressure, high-temperature physical processes - local variation of ablation mechanism and rate, pressurization/pressure release, melting/resolidification, amorphization, annealing - versus cumulative laser exposure and the related development of the surface topography.