Phase Equilibria Diagrams Database
National Institute of Standards and Technology Data Gateway
SRD 31 NIST/ACerS Phase Equilibria Diagrams Database (PC database for purchase) The Phase Equilibria Diagrams Database contains commentaries and more than 21,000 diagrams for non-organic systems, including those published in all 21 hard-copy volumes produced as part of the ACerS-NIST Phase Equilibria Diagrams Program (formerly titled Phase Diagrams for Ceramists): Volumes I through XIV (blue books); Annuals 91, 92, 93; High Tc Superconductors I & II; Zirconium & Zirconia Systems; and Electronic Ceramics I. Materials covered include oxides as well as non-oxide systems such as chalcogenides and pnictides, phosphates, salt systems, and mixed systems of these classes.
Phase Coexistence in a Dynamic Phase Diagram.
Gentile, Luigi; Coppola, Luigi; Balog, Sandor; Mortensen, Kell; Ranieri, Giuseppe A; Olsson, Ulf
2015-08-01
Metastability and phase coexistence are important concepts in colloidal science. Typically, the phase diagram of colloidal systems is considered at the equilibrium without the presence of an external field. However, several studies have reported phase transition under mechanical deformation. The reason behind phase coexistence under shear flow is not fully understood. Here, multilamellar vesicle (MLV)-to-sponge (L3 ) and MLV-to-Lα transitions upon increasing temperature are detected using flow small-angle neutron scattering techniques. Coexistence of Lα and MLV phases at 40 °C under shear flow is detected by using flow NMR spectroscopy. The unusual rheological behavior observed by studying the lamellar phase of a non-ionic surfactant is explained using (2) H NMR and diffusion flow NMR spectroscopy with the coexistence of planar lamellar-multilamellar vesicles. Moreover, a dynamic phase diagram over a wide range of temperatures is proposed. PMID:26083451
Phase Diagrams of Nuclear Pasta
NASA Astrophysics Data System (ADS)
Caplan, Matthew; Horowitz, Chuck; Berry, Don; da Silva Schneider, Andre
2016-03-01
In the inner crust of neutrons stars, where matter is near the saturation density, protons and neutrons arrange themselves into complex structures called nuclear pasta. Early theoretical work predicted a simple graduated hierarchy of pasta phases, consisting of spheres, cylinders, slabs, and uniform matter with voids. Previous work has simulated these phases with a simple classical model and has shown that the formation of these structures is dependent on the temperature, density, and proton fraction. However, previous work only studied a limited range of these parameters due to computational limitations. Thanks to recent advances in computing it is now possible to survey the structure of nuclear pasta for a larger range of parameters. By simulating nuclear pasta with constant temperature and proton fraction in an expanding simulation volume we are able to study the phase transitions in nuclear pasta, and thus produce a set of phase diagrams. We report on these phase diagrams as well as newly identified phases of nuclear pasta and discuss their implications for neutron star observables.
Phase diagram of ammonium nitrate
NASA Astrophysics Data System (ADS)
Dunuwille, M.; Yoo, C. S.
2014-05-01
Ammonium Nitrate (AN) has often subjected to uses in improvised explosive devices, due to its wide availability as a fertilizer and its capability of becoming explosive with slight additions of organic and inorganic compounds. Yet, the origin of enhanced energetic properties of impure AN (or AN mixtures) is neither chemically unique nor well understood -resulting in rather catastrophic disasters in the past1 and thereby a significant burden on safety in using ammonium nitrates even today. To remedy this situation, we have carried out an extensive study to investigate the phase stability of AN at high pressure and temperature, using diamond anvil cells and micro-Raman spectroscopy. The present results confirm the recently proposed phase IV-to-IV' transition above 17 GPa2 and provide new constraints for the melting and phase diagram of AN to 40 GPa and 400 °C.
Non-equilibrium phases and phase diagrams
Massalski, T.B.; Rizzo, H.F.
1988-03-01
In this paper we consider the degree of usefulness of the phase diagram and the related thermodynamics in predicting and understanding the formation of metastable phases during quenching, or during low-temperature solid-state interdiffusion, or during co-deposition. Recent research has demonstrated that many of such metastable phases are formed because the more stable intermediate phases that are favored thermodynamically are nevertheless bypassed kinetically. The kinetic elimination of intermediate phases provides conditions where a metastable equilibrium can be established at low temperatures between the supercooled liquid and the terminal solid solutions, leading to metastable partitioned two-phase regions. Alternatively, the range of the metastable phases may be governed by the T/sub 0/ principle related to the crossover of the respective free energy curves, or may be controlled mainly by kinetic considerations. Which particular thermodynamic conditions apply appears to depend on the initial form of the phase diagram and the specific technique used. The occurrence of massive transformations also is discussed. 34 refs., 10 figs.
Phase diagram of ammonium nitrate
Dunuwille, Mihindra; Yoo, Choong-Shik
2013-12-07
Ammonium Nitrate (AN) is a fertilizer, yet becomes an explosive upon a small addition of chemical impurities. The origin of enhanced chemical sensitivity in impure AN (or AN mixtures) is not well understood, posing significant safety issues in using AN even today. To remedy the situation, we have carried out an extensive study to investigate the phase stability of AN and its mixtures with hexane (ANFO–AN mixed with fuel oil) and Aluminum (Ammonal) at high pressures and temperatures, using diamond anvil cells (DAC) and micro-Raman spectroscopy. The results indicate that pure AN decomposes to N{sub 2}, N{sub 2}O, and H{sub 2}O at the onset of the melt, whereas the mixtures, ANFO and Ammonal, decompose at substantially lower temperatures. The present results also confirm the recently proposed phase IV-IV{sup ′} transition above 17 GPa and provide new constraints for the melting and phase diagram of AN to 40 GPa and 400°C.
Phase Diagram of Ammonium Nitrate
NASA Astrophysics Data System (ADS)
Dunuwille, Mihindra; Yoo, Choong-Shik
2013-06-01
Ammonium Nitrate (AN) has often been subjected to uses in improvised explosive devices, due to its wide availability as a fertilizer and its capability of becoming explosive with slight additions of organic and inorganic compounds. Yet, the origin of enhanced energetic properties of impure AN (or AN mixtures) is neither chemically unique nor well understood - resulting in rather catastrophic disasters in the past1 and thereby a significant burden on safety, in using ammonium nitrates even today. To remedy this situation, we have carried out an extensive study to investigate the phase stability of AN, in different chemical environments, at high pressure and temperature, using diamond anvil cells and micro-Raman spectroscopy. The present results confirm the recently proposed phase IV-to-IV' transition above 15 GPa2 and provide new constraints for the melting and phase diagram of AN to 40 GPa and 673 K. The present study has been supported by the U.S. DHS under Award Number 2008-ST-061-ED0001.
The neptunium-iron phase diagram
NASA Astrophysics Data System (ADS)
Gibson, J. K.; Haire, R. G.; Beahm, E. C.; Gensini, M. M.; Maeda, A.; Ogawa, T.
1994-08-01
The phase relations in the Np-Fe alloy system have been elucidated using differential thermal analysis. A phase diagram for this system is postulated based upon the experimental results, regular-solution model calculations, and an expected correspondence to the U-Fe and Pu-Fe diagrams. The postulated Np-Fe diagram is characterized by limited terminal solid solubilities, two intermetallic solid phases, NpFe 2 and Np 6Fe, and two eutectics.
Lattice and Phase Diagram in QCD
Lombardo, Maria Paola
2008-10-13
Model calculations have produced a number of very interesting expectations for the QCD Phase Diagram, and the task of a lattice calculations is to put these studies on a quantitative grounds. I will give an overview of the current status of the lattice analysis of the QCD phase diagram, from the quantitative results of mature calculations at zero and small baryochemical potential, to the exploratory studies of the colder, denser phase.
Fluctuations and the QCD phase diagram
Schaefer, B.-J.
2012-06-15
In this contribution the role of quantum fluctuations for the QCD phase diagram is discussed. This concerns in particular the importance of the matter back-reaction to the gluonic sector. The impact of these fluctuations on the location of the confinement/deconfinement and the chiral transition lines as well as their interrelation are investigated. Consequences of our findings for the size of a possible quarkyonic phase and location of a critical endpoint in the phase diagram are drawn.
Phase diagram for passive electromagnetic scatterers.
Lee, Jeng Yi; Lee, Ray-Kuang
2016-03-21
With the conservation of power, a phase diagram defined by amplitude square and phase of scattering coefficients for each spherical harmonic channel is introduced as a universal map for any passive electromagnetic scatterers. Physically allowable solutions for scattering coefficients in this diagram clearly show power competitions among scattering and absorption. It also illustrates a variety of exotic scattering or absorption phenomena, from resonant scattering, invisible cloaking, to coherent perfect absorber. With electrically small core-shell scatterers as an example, we demonstrate a systematic method to design field-controllable structures based on the allowed trajectories in this diagram. The proposed phase diagram and inverse design can provide tools to design functional electromagnetic devices. PMID:27136839
Phase diagram of a truncated tetrahedral model.
Krcmar, Roman; Gendiar, Andrej; Nishino, Tomotoshi
2016-08-01
Phase diagram of a discrete counterpart of the classical Heisenberg model, the truncated tetrahedral model, is analyzed on the square lattice, when the interaction is ferromagnetic. Each spin is represented by a unit vector that can point to one of the 12 vertices of the truncated tetrahedron, which is a continuous interpolation between the tetrahedron and the octahedron. Phase diagram of the model is determined by means of the statistical analog of the entanglement entropy, which is numerically calculated by the corner transfer matrix renormalization group method. The obtained phase diagram consists of four different phases, which are separated by five transition lines. In the parameter region, where the octahedral anisotropy is dominant, a weak first-order phase transition is observed. PMID:27627273
Shock dynamics of phase diagrams
Moro, Antonio
2014-04-15
A thermodynamic phase transition denotes a drastic change of state of a physical system due to a continuous change of thermodynamic variables, as for instance pressure and temperature. The classical van der Waals equation of state is the simplest model that predicts the occurrence of a critical point associated with the gas–liquid phase transition. Nevertheless, below the critical temperature theoretical predictions of the van der Waals theory significantly depart from the observed physical behaviour. We develop a novel approach to classical thermodynamics based on the solution of Maxwell relations for a generalised family of nonlocal entropy functions. This theory provides an exact mathematical description of discontinuities of the order parameter within the phase transition region, it explains the universal form of the equations of state and the occurrence of triple points in terms of the dynamics of nonlinear shock wave fronts. -- Highlights: •A new generalisation of van der Waals equation of state. •Description of phase transitions in terms of shock dynamics of state curves. •Proof of the universality of equations of state for a general class of models. •Interpretation of triple points as confluence of classical shock waves. •Correspondence table between thermodynamics and nonlinear conservation laws.
Phase diagram of a single lane roundabout
NASA Astrophysics Data System (ADS)
Echab, H.; Lakouari, N.; Ez-Zahraouy, H.; Benyoussef, A.
2016-03-01
Using the cellular automata model, we numerically study the traffic dynamic in a single lane roundabout system of four entry/exit points. The boundaries are controlled by the injecting rates α1, α2 and the extracting rate β. Both the system with and without Splitter Islands of width Lsp are considered. The phase diagram in the (α1 , β) space and its variation with the roundabout size, Pagg (i.e. the probability of aggressive entry), and Pexit (i.e. the probability of preferential exit) are constructed. The results show that the phase diagram in both cases consists of three phases: free flow, congested and jammed. However, as Lsp increases the free flow phase enlarges while the congested and jammed ones shrink. On the other hand, the short sized roundabout shows better performance in the free flow phase while the large one is more optimal in the congested phase. The density profiles are also investigated.
NASA Astrophysics Data System (ADS)
Dias, Marta; Carvalho, Patrícia Almeida; Mardolcar, Umesh Vinaica; Tougait, Olivier; Noël, Henri; Gonçalves, António Pereira
2014-04-01
The liquidus projection of the U-rich corner of the B-Fe-U phase diagram is proposed based on X-ray powder diffraction measurements, differential thermal analysis, and scanning electron microscopy observations complemented with energy- and wavelength-dispersive X-ray spectroscopies. Two ternary reactions in this U-rich region were observed and their approximate temperatures were established. In addition, an overview of the complete phase diagram is given, including the liquidus projection; isothermal sections at 1053 K, 1223 K, and 1373 K (780 °C, 950 °C, and 1100 °C); and a U:(Fe,B) = 1:5 isopleth.
Prediction of boron carbon nitrogen phase diagram
NASA Astrophysics Data System (ADS)
Yao, Sanxi; Zhang, Hantao; Widom, Michael
We studied the phase diagram of boron, carbon and nitrogen, including the boron-carbon and boron-nitrogen binaries and the boron-carbon-nitrogen ternary. Based on the idea of electron counting and using a technique of mixing similar primitive cells, we constructed many ''electron precise'' structures. First principles calculation is performed on these structures, with either zero or high pressures. For the BN binary, our calculation confirms that a rhmobohedral phase can be stablized at high pressure, consistent with some experimental results. For the BCN ternary, a new ground state structure is discovered and an Ising-like phase transition is suggested. Moreover, we modeled BCN ternary phase diagram and show continuous solubility from boron carbide to the boron subnitride phase.
Phase diagram and dynamics of Yukawa systems
NASA Astrophysics Data System (ADS)
Robbins, Mark. O.; Kremer, Kurt; Grest, Gary S.
1988-03-01
The phase diagram and dynamical properties of systems of particles interacting through a repulsive screened Coulomb (Yukawa) potential have been calculated using molecular and lattice dynamics techniques. The phase diagram contains both a melting transition and a transition from fcc to bcc crystalline phases. These phase transitions have been studied as a function of potential shape (screening length) and compared to phenomenological criteria for transition temperatures such as those of Lindemann and of Hansen and Verlet. The transition from fcc to bcc with increasing temperature is shown to result from a higher entropy in the bcc phase because of its softer shear modes. Even when the stable solid phase below the melting temperature is fcc, bcc-like local order is found in the liquid phase. This may substantially slow crystallization. The calculated phase diagram and shear modulus are in good agreement with experiments on colloidal suspensions of polystyrene spheres. The single particle dynamics of Yukawa systems show several unusual features. There is a pronounced subdiffusive regime in liquids near and below the melting temperature. This regime reflects the existence of two time scales: a typical phonon period, and the time for a particle to feel a new environment. The second time scale becomes longer as the temperature is lowered or the range of interaction (screening length) increases.
On phase diagrams of magnetic reconnection
Cassak, P. A.; Drake, J. F.
2013-06-15
Recently, “phase diagrams” of magnetic reconnection were developed to graphically organize the present knowledge of what type, or phase, of reconnection is dominant in systems with given characteristic plasma parameters. Here, a number of considerations that require caution in using the diagrams are pointed out. First, two known properties of reconnection are omitted from the diagrams: the history dependence of reconnection and the absence of reconnection for small Lundquist number. Second, the phase diagrams mask a number of features. For one, the predicted transition to Hall reconnection should be thought of as an upper bound on the Lundquist number, and it may happen for considerably smaller values. Second, reconnection is never “slow,” it is always “fast” in the sense that the normalized reconnection rate is always at least 0.01. This has important implications for reconnection onset models. Finally, the definition of the relevant Lundquist number is nuanced and may differ greatly from the value based on characteristic scales. These considerations are important for applications of the phase diagrams. This is demonstrated by example for solar flares, where it is argued that it is unlikely that collisional reconnection can occur in the corona.
Fog Machines, Vapors, and Phase Diagrams
ERIC Educational Resources Information Center
Vitz, Ed
2008-01-01
A series of demonstrations is described that elucidate the operation of commercial fog machines by using common laboratory equipment and supplies. The formation of fogs, or "mixing clouds", is discussed in terms of the phase diagram for water and other chemical principles. The demonstrations can be adapted for presentation suitable for elementary…
The Binary Temperature-Composition Phase Diagram
ERIC Educational Resources Information Center
Sanders, Philip C.; Reeves, James H.; Messina, Michael
2006-01-01
The equations for the liquid and gas lines in the binary temperature-composition phase diagram are derived by approximating that delta(H)[subscript vap] of the two liquids are equal. It is shown that within this approximation, the resulting equations are not too difficult to present in an undergraduate physical chemistry lecture.
Phase diagram of spiking neural networks
Seyed-allaei, Hamed
2015-01-01
In computer simulations of spiking neural networks, often it is assumed that every two neurons of the network are connected by a probability of 2%, 20% of neurons are inhibitory and 80% are excitatory. These common values are based on experiments, observations, and trials and errors, but here, I take a different perspective, inspired by evolution, I systematically simulate many networks, each with a different set of parameters, and then I try to figure out what makes the common values desirable. I stimulate networks with pulses and then measure their: dynamic range, dominant frequency of population activities, total duration of activities, maximum rate of population and the occurrence time of maximum rate. The results are organized in phase diagram. This phase diagram gives an insight into the space of parameters – excitatory to inhibitory ratio, sparseness of connections and synaptic weights. This phase diagram can be used to decide the parameters of a model. The phase diagrams show that networks which are configured according to the common values, have a good dynamic range in response to an impulse and their dynamic range is robust in respect to synaptic weights, and for some synaptic weights they oscillates in α or β frequencies, independent of external stimuli. PMID:25788885
Complexities of One-Component Phase Diagrams
ERIC Educational Resources Information Center
Ciccioli, Andrea; Glasser, Leslie
2011-01-01
For most materials, the solid at and near the triple-point temperature is denser than the liquid with which it is in equilibrium. However, for water and certain other materials, the densities of the phases are reversed, with the solid being less dense. The profound consequences for the appearance of the "pVT" diagram of one-component materials…
Direct Measurement of the Fluid Phase Diagram.
Bao, Bo; Riordon, Jason; Xu, Yi; Li, Huawei; Sinton, David
2016-07-19
The thermodynamic phase of a fluid (liquid, vapor or supercritical) is fundamental to all chemical processes, and the critical point is particularly important for supercritical chemical extraction. Conventional phase measurement methods require hours to obtain a single datum on the pressure and temperature diagram. Here, we present the direct measurement of the full pressure-temperature phase diagram, with 10 000 microwells. Orthogonal, linear, pressure and temperature gradients are obtained with 100 parallel microchannels (spanning the pressure range), each with 100 microwells (spanning the temperature range). The phase-mapping approach is demonstrated with both a pure substance (CO2) and a mixture (95% CO2 + 5% N2). Liquid, vapor, and supercritical regions are clearly differentiated, and the critical pressure is measured at 1.2% error with respect to the NIST standard. This approach provides over 100-fold improvement in measurement speed over conventional methods. PMID:27331613
Phase diagram of superconductor-ferromagnet superlattices
Radovic, Z.; Dobrosavljevic-Grujic, L.
1994-12-31
Recent progress in the proximity effect theory of superconductor-ferromagnet superlattices is reviewed. The phase diagram calculations, transition temperature {Tc} and upper critical fields H{sub c2}, are presented. Characteristic features in {Tc} and H{sub c2}(T) dependence on layers thicknesses, including the predicted unusual oscillatory variations and new inhomogeneous superconducting state with nontrivial phase difference between neighboring superconducting layers, are discussed and compared with experimental data for V/Fe and Nb/Gd superlattices.
Phase diagrams of bosonic ABn chains
NASA Astrophysics Data System (ADS)
Cruz, G. J.; Franco, R.; Silva-Valencia, J.
2016-04-01
The A B N - 1 chain is a system that consists of repeating a unit cell with N sites where between the A and B sites there is an energy difference of λ. We considered bosons in these special lattices and took into account the kinetic energy, the local two-body interaction, and the inhomogenous local energy in the Hamiltonian. We found the charge density wave (CDW) and superfluid and Mott insulator phases, and constructed the phase diagram for N = 2 and 3 at the thermodynamic limit. The system exhibited insulator phases for densities ρ = α/ N, with α being an integer. We obtained that superfluid regions separate the insulator phases for densities larger than one. For any N value, we found that for integer densities ρ, the system exhibits ρ + 1 insulator phases, a Mott insulator phase, and ρ CDW phases. For non-integer densities larger than one, several CDW phases appear.
Toward a phase diagram for stocks
NASA Astrophysics Data System (ADS)
Ivanova, K.
1999-08-01
A display of the tentatively basic parameters of stocks, i.e. the daily closing price and the daily transaction volume is presented eliminating the time variable between them. The “phase diagram” looks like a triangular region similar to the two-phase region of traffic diagrams. The data is taken for two companies (SGP and OXHP) which present different long-range correlations in the closing price value as examined by the linearly Detrended Fluctuation Analysis (DFA) statistical method. Substructures are observed in the “phase diagram” as due to changes in management policy, e.g. stock splits.
Generic Phase Diagram of Binary Superlattices
NASA Astrophysics Data System (ADS)
Tkachenko, Alexei
Emergence of a large variety of self-assembled superlattices is a dramatic recent trend in the fields of nanoparticle and colloidal sciences. Motivated by this development, we propose a model that combines simplicity with a remarkably rich phase behavior, applicable to a wide range of such self-assembled systems. Those include nanoparticle and colloidal assemblies driven by DNA-mediated interactions, electrostatics, and possibly, by controlled drying. In our model, a binary system of Large and Small hard sphere (L and S)interact via selective short-range (''sticky'') attraction. In its simplest version, this Binary Sticky Sphere model features attraction only between 'S' and 'L' particles, respectively. We demonstrate that in the limit when this attraction is sufficiently strong compared to kT, the problem becomes purely geometrical: the thermodynamically preferred state should maximize the number of S-L contacts. A general procedure for constructing the phase diagram as a function of system composition f, and particle size ratio r, is outlined. In this way, the global phase behavior can be calculated very efficiently, for a given set of plausible candidate phases. Furthermore, the geometric nature of the problem enables us to generate those candidate phases through a well defined and intuitive construction. We calculate the phase diagrams both for 2D and 3D systems, and compare the results with existing experiments. Most of the 3D superlattices observed to date are featured in our phase diagram, while several more are yet to be discovered. The research was carried out at the CFN, DOE Office of Science Facility, at BNL, under Contract No. DE-SC0012704.
Phase diagrams of disordered Weyl semimetals
NASA Astrophysics Data System (ADS)
Shapourian, Hassan; Hughes, Taylor L.
2016-02-01
Weyl semimetals are gapless quasitopological materials with a set of isolated nodal points forming their Fermi surface. They manifest their quasitopological character in a series of topological electromagnetic responses including the anomalous Hall effect. Here, we study the effect of disorder on Weyl semimetals while monitoring both their nodal/semimetallic and topological properties through computations of the localization length and the Hall conductivity. We examine three different lattice tight-binding models which realize the Weyl semimetal in part of their phase diagram and look for universal features that are common to all of the models, and interesting distinguishing features of each model. We present detailed phase diagrams of these models for large system sizes and we find that weak disorder preserves the nodal points up to the diffusive limit, but does affect the Hall conductivity. We show that the trend of the Hall conductivity is consistent with an effective picture in which disorder causes the Weyl nodes move within the Brillouin zone along a specific direction that depends deterministically on the properties of the model and the neighboring phases to the Weyl semimetal phase. We also uncover an unusual (nonquantized) anomalous Hall insulator phase which can only exist in the presence of disorder.
Critical point analysis of phase envelope diagram
Soetikno, Darmadi; Siagian, Ucok W. R.; Kusdiantara, Rudy Puspita, Dila Sidarto, Kuntjoro A. Soewono, Edy; Gunawan, Agus Y.
2014-03-24
Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile, dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.
Critical point analysis of phase envelope diagram
NASA Astrophysics Data System (ADS)
Soetikno, Darmadi; Kusdiantara, Rudy; Puspita, Dila; Sidarto, Kuntjoro A.; Siagian, Ucok W. R.; Soewono, Edy; Gunawan, Agus Y.
2014-03-01
Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile, dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.
Revisiting the phase diagram of hard ellipsoids
NASA Astrophysics Data System (ADS)
Odriozola, Gerardo
2012-04-01
In this work, the well-known Frenkel-Mulder phase diagram of hard ellipsoids of revolution [D. Frenkel and B. M. Mulder, Mol. Phys. 55, 1171 (1985), 10.1080/00268978500101971] is revisited by means of replica exchange Monte Carlo simulations. The method provides good sampling of dense systems and so, solid phases can be accessed without the need of imposing a given structure. At high densities, we found plastic solids and fcc-like crystals for semi-spherical ellipsoids (prolates and oblates), and SM2 structures [P. Pfleiderer and T. Schilling, Phys. Rev. E 75, 020402 (2007)] for x : 1-prolates and 1 : x-oblates with x ≥ 3. The revised fluid-crystal and isotropic-nematic transitions reasonably agree with those presented in the Frenkel-Mulder diagram. An interesting result is that, for small system sizes (100 particles), we obtained 2:1- and 1.5:1-prolate equations of state without transitions, while some order is developed at large densities. Furthermore, the symmetric oblate cases are also reluctant to form ordered phases.
Revisiting the phase diagram of hard ellipsoids.
Odriozola, Gerardo
2012-04-01
In this work, the well-known Frenkel-Mulder phase diagram of hard ellipsoids of revolution [D. Frenkel and B. M. Mulder, Mol. Phys. 55, 1171 (1985)] is revisited by means of replica exchange Monte Carlo simulations. The method provides good sampling of dense systems and so, solid phases can be accessed without the need of imposing a given structure. At high densities, we found plastic solids and fcc-like crystals for semi-spherical ellipsoids (prolates and oblates), and SM2 structures [P. Pfleiderer and T. Schilling, Phys. Rev. E 75, 020402 (2007)] for x : 1-prolates and 1 : x-oblates with x ≥ 3. The revised fluid-crystal and isotropic-nematic transitions reasonably agree with those presented in the Frenkel-Mulder diagram. An interesting result is that, for small system sizes (100 particles), we obtained 2:1- and 1.5:1-prolate equations of state without transitions, while some order is developed at large densities. Furthermore, the symmetric oblate cases are also reluctant to form ordered phases. PMID:22482570
Phase diagram of quantum square ice
NASA Astrophysics Data System (ADS)
Henry, Louis-Paul; Holdsworth, Peter; Mila, Frederic; Roscilde, Tommaso
2013-03-01
We have investigated the ground-state and finite-temperature phase diagram of quantum square ice - realized by the transverse-field Ising model on a checkerboard lattice - using both linear spin-wave (LSW) theory and quantum Monte Carlo (QMC). We generalize the model with different couplings between nearest (J1) and next-to-nearest (J2) neighbors on the checkerboard lattice. Our QMC approach generalizes the loop algorithm - very efficient in the study of constrained classical systems - to a ``brane algorithm'' for quantum systems. At the LSW level the vast degeneracy of the ground-state for J1 =J2 and J2 >J1 remains intact; moreover LSW theory breaks down in extended regions of the phase diagram, pointing at non-classical states. Our QMC study goes beyond perturbative schemes and addresses directly the nature of the low-temperature phases. We have critically examined the possibility of a resonating-plaquette state for J1 =J2 , suggested by degenerate perturbation theory on the ice-rule manifold for weak fields. Our QMC results for finite fields confirm the absence of Néel or collinear order, but they do not confirm the presence of resonating-plaquette order, pointing at a possibly more complex non-classical state.
Reentrant Phase Diagram of Network Fluids
NASA Astrophysics Data System (ADS)
Russo, J.; Tavares, J. M.; Teixeira, P. I. C.; Telo da Gama, M. M.; Sciortino, F.
2011-02-01
We introduce a microscopic model for particles with dissimilar patches which displays an unconventional “pinched” phase diagram, similar to the one predicted by Tlusty and Safran in the context of dipolar fluids [Science 290, 1328 (2000)SCIEAS0036-807510.1126/science.290.5495.1328]. The model—based on two types of patch interactions, which account, respectively, for chaining and branching of the self-assembled networks—is studied both numerically via Monte Carlo simulations and theoretically via first-order perturbation theory. The dense phase is rich in junctions, while the less-dense phase is rich in chain ends. The model provides a reference system for a deep understanding of the competition between condensation and self-assembly into equilibrium-polymer chains.
The Phase Diagram of Superionic Ice
NASA Astrophysics Data System (ADS)
Sun, Jiming; Clark, Bryan; Car, Roberto
2014-03-01
Using the variable cell Car-Parrinello molecular dynamics method, we study the phase diagram of superionic ice from 200GPa to 2.5TPa. We present evidence that at very high pressure the FCC structure of the oxygen sublattice may become unstable allowing for a new superionic ice phase, in which the oxygen sublattice takes the P21 structure found in zero-temperature total energy calculations. We also report on how the melting temperature of the hydrogen sublattice is affected by this new crystalline structure of the oxygen sublattice. This work was supported by the NSF under grant DMS-1065894(J.S. and R.C.) and PHY11-25915(B.C.).
Phase diagram in the entanglement PNJL model
NASA Astrophysics Data System (ADS)
Friesen, A.; Kalinovsky, Y.; Toneev, V.
2016-01-01
Effects of the vector interaction in the Nambu-Jona-Lasinio model with Polyakov loop are studied in combination with the entanglement interaction between the quark and pure gauge sectors. We investigate the QCD phase diagram and find that the first order chiral phase transition at finite baryon chemical potentials and its critical endpoint disappear for sufficiently large values of the vector interaction constant Gv. The presence of an entanglement interaction between quark and pure gauge sectors leads to an increase of the value Gv for which the first order transition disappears. The influence of a nonzero Gv on the curvature of the crossover boundary in the T - μ plane nearby μ= 0 is also examined for both cases.
Global Phase Diagram in Layered Organic Conductors
NASA Astrophysics Data System (ADS)
Chen, Yan; Guo, Yaowu
2014-03-01
Layered organic superconductors serve as model systems for Mott physics with geometrical frustration. The global phase diagram of such system is obtained by using Gutzwiller variational method to study a Hubbard model including a spin exchange coupling term. Five possible candidates of ground state are obtained respectively, including a spin liquid insulating state at large on-site Coulomb repulsion U and large lattice frustration t'/t, an antiferromagnetic state at large U and small t'/t , two Gossamer superconducting states at medium U with either gapless dx 2 - y 2-wave (small t'/t) or gapped d +id-wave symmetry (large t'/t) , and a metallic Fermi liquid state at small U. Moreover, we study the evolution of double occupancy number d in terms of different U and t'/t parameters mimicking the pressure effect. Our results are qualitatively consistent with main experimental results in organic superconductors. -/abstract- Billing ID: 814549 Member I
Phase diagram of a Schelling segregation model
NASA Astrophysics Data System (ADS)
Gauvin, L.; Vannimenus, J.; Nadal, J.-P.
2009-07-01
The collective behavior in a variant of Schelling’s segregation model is characterized with methods borrowed from statistical physics, in a context where their relevance was not conspicuous. A measure of segregation based on cluster geometry is defined and several quantities analogous to those used to describe physical lattice models at equilibrium are introduced. This physical approach allows to distinguish quantitatively several regimes and to characterize the transitions between them, leading to the building of a phase diagram. Some of the transitions evoke empirical sudden ethnic turnovers. We also establish links with ‘spin-1’ models in physics. Our approach provides generic tools to analyze the dynamics of other socio-economic systems.
Phase diagram for inertial granular flows.
DeGiuli, E; McElwaine, J N; Wyart, M
2016-07-01
Flows of hard granular materials depend strongly on the interparticle friction coefficient μ_{p} and on the inertial number I, which characterizes proximity to the jamming transition where flow stops. Guided by numerical simulations, we derive the phase diagram of dense inertial flow of spherical particles, finding three regimes for 10^{-4}≲I≲10^{-1}: frictionless, frictional sliding, and rolling. These are distinguished by the dominant means of energy dissipation, changing from collisional to sliding friction, and back to collisional, as μ_{p} increases from zero at constant I. The three regimes differ in their kinetics and rheology; in particular, the velocity fluctuations and the stress ratio both display nonmonotonic behavior with μ_{p}, corresponding to transitions between the three regimes of flow. We rationalize the phase boundaries between these regimes, show that energy balance yields scaling relations between microscopic properties in each of them, and derive the strain scale at which particles lose memory of their velocity. For the frictional sliding regime most relevant experimentally, we find for I≥10^{-2.5} that the growth of the macroscopic friction μ(I) with I is induced by an increase of collisional dissipation. This implies in that range that μ(I)-μ(0)∼I^{1-2b}, where b≈0.2 is an exponent that characterizes both the dimensionless velocity fluctuations L∼I^{-b} and the density of sliding contacts χ∼I^{b}. PMID:27575203
Phase diagram for inertial granular flows
NASA Astrophysics Data System (ADS)
DeGiuli, E.; McElwaine, J. N.; Wyart, M.
2016-07-01
Flows of hard granular materials depend strongly on the interparticle friction coefficient μp and on the inertial number I , which characterizes proximity to the jamming transition where flow stops. Guided by numerical simulations, we derive the phase diagram of dense inertial flow of spherical particles, finding three regimes for 10-4≲I ≲10-1 : frictionless, frictional sliding, and rolling. These are distinguished by the dominant means of energy dissipation, changing from collisional to sliding friction, and back to collisional, as μp increases from zero at constant I . The three regimes differ in their kinetics and rheology; in particular, the velocity fluctuations and the stress ratio both display nonmonotonic behavior with μp, corresponding to transitions between the three regimes of flow. We rationalize the phase boundaries between these regimes, show that energy balance yields scaling relations between microscopic properties in each of them, and derive the strain scale at which particles lose memory of their velocity. For the frictional sliding regime most relevant experimentally, we find for I ≥10-2.5 that the growth of the macroscopic friction μ (I ) with I is induced by an increase of collisional dissipation. This implies in that range that μ (I ) -μ (0 ) ˜I1 -2 b , where b ≈0.2 is an exponent that characterizes both the dimensionless velocity fluctuations L ˜I-b and the density of sliding contacts χ ˜Ib .
Characterization of the (Ag,Cu)(In,Ga)Se2 thin film alloy system for solar cells
NASA Astrophysics Data System (ADS)
Boyle, Jonathan
Energy is the underlying factor to human economic activity, and more energy is projected to be needed in the near future and photovoltaics provide a means to supply that energy. Results presented in this dissertation detail material properties of the (Ag,Cu)(In,Ga)Se2 thin film alloy system for use as a solar cell material. Structural and optical properties were determined via X-ray diffraction and UV/Vis/NIR spectrophotometry, respectively. Structural data was analyzed using JADE 2010 software and optical data was analyzed via two different methods. Results of Ag substitution into Cu(In,Ga)Se2 alloy were reconciled with the Jaffe-Wei-Zunger (JWZ) theoretical model, which relates structural and chemical properties of Cu-based ternary chalcopyrite alloys to their optical properties. Dominant phase of the alloy system was identified as chalcopyrite I-42d, Space group 122, with minor secondary phases and order defect phases. No chalcopyrite-chalcopyrite miscibility gap was present in the alloy compositional space, counter to prior literature on bulk polycrystalline materials and thermodynamic calculations performed here, indicating that Ag was successfully substituted into the chalcopyrite lattice. Lattice constant results were consistent with JWZ model, where a O lattice constant closely follows Vegard's rule, cO lattice constant changes at different rates than aO does with composition, and anion displacement is affected by cation radii. Optical results showed bandgap widening with Ag and Ga substitution across the full compositional space, with bowing parameters shown overall to be invariant with cation substitution, counter to expectations. (Ag+Cu)/(In+Ga) ratio effect on bandgap for a limited set of samples is consistent with p-d hybridization effects from JWZ model.
Water, Water Everywhere: Phase Diagrams of Ordinary Water Substance
ERIC Educational Resources Information Center
Glasser, L.
2004-01-01
The full phase diagram of water in the form of a graphical representation of the three-dimensional (3D) PVT diagram using authentic data is presented. An interesting controversy regarding the phase behavior of water was the much-touted proposal of a solid phase of water, polywater, supposedly stable under atmospheric conditions.
Cu-Zn binary phase diagram and diffusion couples
NASA Technical Reports Server (NTRS)
Mccoy, Robert A.
1992-01-01
The objectives of this paper are to learn: (1) what information a binary phase diagram can yield; (2) how to construct and heat treat a simple diffusion couple; (3) how to prepare a metallographic sample; (4) how to operate a metallograph; (5) how to correlate phases found in the diffusion couple with phases predicted by the phase diagram; (6) how diffusion couples held at various temperatures could be used to construct a phase diagram; (7) the relation between the thickness of an intermetallic phase layer and the diffusion time; and (8) the effect of one species of atoms diffusing faster than another species in a diffusion couple.
Superconducting phase diagram of itinerant antiferromagnets
NASA Astrophysics Data System (ADS)
Rømer, A. T.; Eremin, I.; Hirschfeld, P. J.; Andersen, B. M.
2016-05-01
We study the phase diagram of the Hubbard model in the weak-coupling limit for coexisting spin-density-wave order and spin-fluctuation-mediated superconductivity. Both longitudinal and transverse spin fluctuations contribute significantly to the effective interaction potential, which creates Cooper pairs of the quasiparticles of the antiferromagnetic metallic state. We find a dominant dx2-y2-wave solution in both electron- and hole-doped cases. In the quasi-spin-triplet channel, the longitudinal fluctuations give rise to an effective attraction supporting a p -wave gap, but are overcome by repulsive contributions from the transverse fluctuations which disfavor p -wave pairing compared to dx2-y2. The subleading pair instability is found to be in the g -wave channel, but complex admixtures of d and g are not energetically favored since their nodal structures coincide. Inclusion of interband pairing, in which each fermion in the Cooper pair belongs to a different spin-density-wave band, is considered for a range of electron dopings in the regime of well-developed magnetic order. We demonstrate that these interband pairing gaps, which are nonzero in the magnetic state, must have the same parity under inversion as the normal intraband gaps. The self-consistent solution to the full system of five coupled gap equations gives intraband and interband pairing gaps of dx2-y2 structure and similar gap magnitude. In conclusion, the dx2-y2 gap dominates for both hole and electron doping inside the spin-density-wave phase.
An Introductory Idea for Teaching Two-Component Phase Diagrams
ERIC Educational Resources Information Center
Peckham, Gavin D.; McNaught, Ian J.
2011-01-01
The teaching of two-component phase diagrams has attracted little attention in this "Journal," and it is hoped that this article will make a useful contribution. Current physical chemistry textbooks describe two-component phase diagrams adequately, but do so in a piecemeal fashion one section at a time; first solid-liquid equilibria, then…
Calculation of Gallium-metal-Arsenic phase diagrams
NASA Technical Reports Server (NTRS)
Scofield, J. D.; Davison, J. E.; Ray, A. E.; Smith, S. R.
1991-01-01
Electrical contacts and metallization to GaAs solar cells must survive at high temperatures for several minutes under specific mission scenarios. The determination of which metallizations or alloy systems that are able to withstand extreme thermal excursions with minimum degradation to solar cell performance can be predicted by properly calculated temperature constitution phase diagrams. A method for calculating a ternary diagram and its three constituent binary phase diagrams is briefly outlined and ternary phase diagrams for three Ga-As-X alloy systems are presented. Free energy functions of the liquid and solid phase are approximated by the regular solution theory. Phase diagrams calculated using this method are presented for the Ga-As-Ge and Ga-As-Ag systems.
Dynamic phase diagram of soft nanocolloids.
Gupta, Sudipta; Camargo, Manuel; Stellbrink, Jörg; Allgaier, Jürgen; Radulescu, Aurel; Lindner, Peter; Zaccarelli, Emanuela; Likos, Christos N; Richter, Dieter
2015-09-01
We present a comprehensive experimental and theoretical study covering micro-, meso- and macroscopic length and time scales, which enables us to establish a generalized view in terms of structure-property relationship and equilibrium dynamics of soft colloids. We introduce a new, tunable block copolymer model system, which allows us to vary the aggregation number, and consequently its softness, by changing the solvophobic-to-solvophilic block ratio (m : n) over two orders of magnitude. Based on a simple and general coarse-grained model of the colloidal interaction potential, we verify the significance of interaction length σint governing both structural and dynamic properties. We put forward a quantitative comparison between theory and experiment without adjustable parameters, covering a broad range of experimental polymer volume fractions (0.001 ≤ϕ≤ 0.5) and regimes from ultra-soft star-like to hard sphere-like particles, that finally results in the dynamic phase diagram of soft colloids. In particular, we find throughout the concentration domain a strong correlation between mesoscopic diffusion and macroscopic viscosity, irrespective of softness, manifested in data collapse on master curves using the interaction length σint as the only relevant parameter. A clear reentrance in the glass transition at high aggregation numbers is found, recovering the predicted hard-sphere (HS) value in the hard-sphere like limit. Finally, the excellent agreement between our new experimental systems with different but already established model systems shows the relevance of block copolymer micelles as a versatile realization of soft colloids and the general validity of a coarse-grained approach for the description of the structure and dynamics of soft colloids. PMID:26219628
Octahedral tilting, monoclinic phase and the phase diagram of PZT
NASA Astrophysics Data System (ADS)
Cordero, F.; Trequattrini, F.; Craciun, F.; Galassi, C.
2011-10-01
Anelastic and dielectric spectroscopy measurements on PbZr1-xTixO3 (PZT) close to the morphotropic (MPB) and antiferroelectric boundaries provide new insight into some controversial aspects of its phase diagram. No evidence is found of a border separating monoclinic (M) from rhombohedral (R) phases, in agreement with recent structural studies supporting a coexistence of the two phases over a broad composition range x < 0.5, with the fraction of M increasing toward the MPB. It is also discussed why the observed maximum of elastic compliance appears to be due to a rotational instability of the polarization linearly coupled to shear strain. Therefore it cannot be explained by extrinsic softening from finely twinned R phase alone, but indicates the presence also of M phase, not necessarily homogeneous. A new diffuse transition is found within the ferroelectric phase near x ˜ 0.1, at a temperature TIT higher than the well established boundary TT to the phase with tilted octahedra. It is proposed that around TIT the octahedra start rotating in a disordered manner and finally become ordered below TT. In this interpretation, the onset temperature for octahedral tilting monotonically increases up to the antiferroelectric transition of PbZrO3, and the depression of TT(x) below x = 0.18 would be a consequence of the partial relief of the mismatch between the average cation radii with the initial stage of tilting below TIT.
Using a Spreadsheet To Explore Melting, Dissolving and Phase Diagrams.
ERIC Educational Resources Information Center
Goodwin, Alan
2002-01-01
Compares phase diagrams relating to the solubilities and melting points of various substances in textbooks with those generated by a spreadsheet using data from the literature. Argues that differences between the diagrams give rise to new chemical insights. (Author/MM)
Equations of State and Phase Diagrams of Ammonia
ERIC Educational Resources Information Center
Glasser, Leslie
2009-01-01
We present equations of state relating the phases and a three-dimensional phase diagram for ammonia with its solid, liquid, and vapor phases, based on fitted authentic experimental data and including recent information on the high-pressure solid phases. This presentation follows similar articles on carbon dioxide and water published in this…
Phase diagram studies on the Na-Mo-O system
NASA Astrophysics Data System (ADS)
Gnanasekaran, T.; Mahendran, K. H.; Kutty, K. V. G.; Mathews, C. K.
1989-06-01
The phase diagram of the Na-Mo-O ternary system is of interest in interpreting the behaviour of structural materials in the sodium circuits of fast breeder reactors and sodium-filled heat pipes. Experiments involving heating of sodium oxide with molybdenum metal under vacuum, selective removal of oxygen from polymolybdates by reducing them under hydrogen and confirmation of the coexistence of various phase mixtures were conducted in the temperature range of 673 to 923 K. Phase fields involving molybdenum metal, dioxide of molybdenum and ternary compounds were derived from these results. The ternary phase diagram of the Na-Mo-O system was constructed and isothermal cross sections of the phase diagram are presented.
Phase diagrams for the blue phases of highly chiral liquid crystals
NASA Astrophysics Data System (ADS)
Bowling, Miriam B.; Collings, Peter J.; Booth, Christopher J.; Goodby, John W.
1993-11-01
Polarizing microscopy and optical-activity measurements are used to determine the phase diagram for the blue phases of chiral-racemic mixtures of terephthaloyloxy-bis-4-(2'-methylbutyl) benzoate. Contrary to an earlier report, it is the second blue phase (BP II) rather than the first blue phase (BP I) that is not stable relative to the other blue phases at high chirality. With this development, all phase diagrams for the blue phases reported to date have the same topology. Using similar data for two other highly chiral systems, it is found that a simple scaling of the temperature and chiral-fraction axes produces phase diagrams in quantitative agreement with the present results. Thus, in spite of differences in molecular structure, the number of chiral centers, and phase-transition temperatures, these three systems possess remarkably similar phase diagrams and lend evidence for a universal phase diagram for the blue phases.
Bi-phase transition diagrams of metallic thin multilayers
Li, J.C.; Liu, W.; Jiang, Q. . E-mail: jiangq@jlu.edu.cn
2005-02-01
Phase transitions of metallic multilayers induced by differences in interface energy are considered thermodynamically, based on a thermodynamic model for interface energy and the Goldschmidt premise for lattice contraction. Bi-phase transition diagrams of Co/Cr, Zr/Nb, Ti/Nb and Ti/Al multilayers are constructed, which are in agreement with experimental results.
Phase diagram of the disordered Bose-Hubbard model
Gurarie, V.; Pollet, L.; Prokof'ev, N. V.; Svistunov, B. V.; Troyer, M.
2009-12-01
We establish the phase diagram of the disordered three-dimensional Bose-Hubbard model at unity filling which has been controversial for many years. The theorem of inclusions, proven by Pollet et al. [Phys. Rev. Lett. 103, 140402 (2009)] states that the Bose-glass phase always intervenes between the Mott insulating and superfluid phases. Here, we note that assumptions on which the theorem is based exclude phase transitions between gapped (Mott insulator) and gapless phases (Bose glass). The apparent paradox is resolved through a unique mechanism: such transitions have to be of the Griffiths type when the vanishing of the gap at the critical point is due to a zero concentration of rare regions where extreme fluctuations of disorder mimic a regular gapless system. An exactly solvable random transverse field Ising model in one dimension is used to illustrate the point. A highly nontrivial overall shape of the phase diagram is revealed with the worm algorithm. The phase diagram features a long superfluid finger at strong disorder and on-site interaction. Moreover, bosonic superfluidity is extremely robust against disorder in a broad range of interaction parameters; it persists in random potentials nearly 50 ({exclamation_point}) times larger than the particle half-bandwidth. Finally, we comment on the feasibility of obtaining this phase diagram in cold-atom experiments, which work with trapped systems at finite temperature.
On the phase diagram of 2d Lorentzian Quantum Gravity
NASA Astrophysics Data System (ADS)
Ambjørn, Jan; Anagnostopoulos, K. N.; Loll, R.
The phase diagram of 2d Lorentzian quantum gravity (LQG) coupled to conformal matter is studied. A phase transition is observed at c = c crit ( {1}/{2} < c crit < 4) which can be thought of as the analogue of the c = 1 barrier of Euclidean quantum gravity (EQG). The non-trivial properties of the quantum geometry are discussed.
NASA Astrophysics Data System (ADS)
Panov, G. A.; Zakharov, M. A.
2015-11-01
The present work is devoted to the phase diagrams calculation of AIIIBV systems within the framework of the generalized lattice model taking account of volume effects. The theoretically calculated phase diagram is compared with the corresponding experimental diagrams.
Characterization and device performance of (AgCu)(InGa)Se2 absorber layers
Hanket, Gregory; Boyle, Jonathan H.; Shafarman, William N.
2009-06-08
The study of (AgCu)(InGa)Se2 absorber layers is of interest in that Ag-chalcopyrites exhibit both wider bandgaps and lower melting points than their Cu counterparts. (AgCu)(InGa)Se2 absorber layers were deposited over the composition range 0 < Ag/(Ag+Cu) < 1 and 0.3 < Ga/(In+Ga) < 1.0 using a variety of elemental co-evaporation processes. Films were found to be singlephase over the entire composition range, in contrast to prior studies. Devices with Ga content 0.3 < Ga/(In+Ga) <0.5 tolerated Ag incorporation up to Ag/(Ag+Cu) = 0.5 without appreciable performance loss. Ag-containing films with Ga/(In+Ga) = 0.8 showed improved device characteristics over Cu-only control samples, in particular a 30-40% increase in short-circuit current. An absorber layer with composition Ag/(Ag+Cu) = 0.75 and Ga/(In+Ga) = 0.8 yielded a device with VOC = 890 mV, JSC = 20.5mA/cm2, fill factor = 71.3%, and η = 13.0%.
Phase diagram of the lattice superconductor
Shenoy, S.R.; Gupte, N.
1988-08-01
In a mean-field approximation the phase transition of a lattice superconductor is understood in terms of an orientation of its topological excitations (vortex loops and magnetic field loops). The loops are obtained through a duality transformation of the original variables. The phase boundary T/sub c/(e/sup 2/,b/sup -1/) is found as a function of the charge e and a Ginzburg-Landau quartic term coefficient b. Second-order behavior is found for a region b>b/sub c/(e/sup 2/) and a tricritical point with first-order behavior appears for bphase boundary T/sub HLM/(e/sup 2/,b/sup -1/)>T/sub c/(e/sup 2/, b/sup -1/) is also found, consistent with the early continuum results of Halperin, Lubensky, and Ma (HLM). T/sub HLM/(e/sup 2/,b/sup -1/) is associated with ordering within a superconducting grain, while T/sub c/(e/sup 2/,b/sup -1/) involves phase locking between grains.
Phase diagrams: a graphical representation of linkage relations.
Rösgen, Jörg; Hinz, Hans-Jürgen
2003-04-18
It is shown here that phase diagrams of ligand-binding biological macromolecules provide a powerful tool for the analysis of reaction mechanisms. The present study provides simple rules for the construction and interpretation of such phase diagrams. We give examples for the derivation of reaction schemes for macromolecules that can bind two different kinds of ligands. By sampling one dimension of a phase diagram it is possible to reconstruct the second dimension, including the correct stoichiometry, positive and negative linkage between the ligands and equilibrium binding constants for the complete series of reactions. The discussion is generalised to temperature and pressure-dependent phase diagrams. To exemplify the new diagram method we analyse the pH-dependent binding of trans-beta-indole acrylic acid to apo-Trp repressor, the pH-dependent thermal denaturation of alpha-chymotrypsinogen A, calcium binding and denaturation of annexin I, high affinity zinc binding to a metallo-beta-lactamase and high-pressure and temperature denaturation of RNase A and staphylococcal nuclease. PMID:12684012
A redetermination of the succinonitrile-water phase diagram
NASA Technical Reports Server (NTRS)
Smith, J. E., Jr.; Frazier, D. O.; Kaukler, W. F.
1984-01-01
The phase diagram of the water/succinonitrile system often used in modeling binary metallic alloys is determined experimentally using a laser scattering method. Triply distilled and zone-refined succinonitrile is placed in a jacketed water-cooled vessel with a magnetic mixer and a copper-constantan thermocouple, and the melting point is determined under vacuum and under Ar by observing the response of a photodiode placed opposite a laser source as the chamber is cooled and reheated. Then water is added, and the eutectic and monotectic temperatures and the entire phase diagram are determined under Ar. The results are presented in a table and graph and compared to those of Schreinemakers (1897): significant discrepancies are noted and attributed to impurities in the succinonitrile used by Schreinemakers. The importance of accurate phase diagrams for modeling binary alloys is stressed.
Structural and optical properties of (Ag,Cu)(In,Ga)Se{sub 2} polycrystalline thin film alloys
Boyle, J. H.; Shafarman, W. N.; Birkmire, R. W.; McCandless, B. E.
2014-06-14
The structural and optical properties of pentenary alloy (Ag,Cu)(In,Ga)Se{sub 2} polycrystalline thin films were characterized over the entire compositional range at a fixed (Cu + Ag)/(In + Ga) ratio. Films deposited at 550 °C on bare and molybdenum coated soda-lime glass by elemental co-evaporation in a single-stage process with constant incident fluxes exhibit single phase chalcopyrite structure, corresponding to 122 spacegroup (I-42d) over the entire compositional space. Unit cell refinement of the diffraction patterns show that increasing Ag substitution for Cu, the refined a{sub o} lattice constant, (Ag,Cu)-Se bond length, and anion displacement increase in accordance with the theoretical model proposed by Jaffe, Wei, and Zunger. However, the refined c{sub o} lattice constant and (In,Ga)-Se bond length deviated from theoretical expectations for films with mid-range Ag and Ga compositions and are attributed to influences from crystallographic bond chain ordering or cation electronegativity. The optical band gap, derived from transmission and reflection measurements, widened with increasing Ag and Ga content, due to influences from anion displacement and cation electronegativity, as expected from theoretical considerations for pseudo-binary chalcopyrite compounds.
The Phase Diagram of Crystalline Surfaces
NASA Astrophysics Data System (ADS)
Anagnostopoulos, K.; Bowick, M. J.; Catterall, S. M.; Falcioni, M.; Thorleifsson, G.
1996-03-01
We report the status of a high-statistics Monte Carlo simulation of non-self-avoiding crystalline surfaces with extrinsic curvature on lattices of size up to 128 2 nodes. We impose free boundary conditions. The free energy is a gaussian spring tethering potential together with a normal-normal bending energy. Particular emphasis is given to the behavior of the model in the cold phase where we measure the decay of the normal-normal correlation function.
Phase diagram of two interacting helical states
NASA Astrophysics Data System (ADS)
Santos, Raul A.; Gutman, D. B.; Carr, Sam T.
2016-06-01
We consider two coupled time-reversal-invariant helical edge modes of the same helicity, such as would occur on two stacked quantum spin Hall insulators. In the presence of interaction, the low-energy physics is described by two collective modes, one corresponding to the total current flowing around the edge and the other one describing relative fluctuations between the two edges. We find that quite generically, the relative mode becomes gapped at low temperatures, but only when tunneling between the two helical modes is nonzero. There are two distinct possibilities for the gapped state depending on the relative size of different interactions. If the intraedge interaction is stronger than the interedge interaction, the state is characterized as a spin-nematic phase. However, in the opposite limit, when the interaction between the helical edge modes is strong compared to the interaction within each mode, a spin-density wave forms, with emergent topological properties. First, the gap protects the conducting phase against localization by weak nonmagnetic impurities; second, the protected phase hosts localized zero modes on the ends of the edge that may be created by sufficiently strong nonmagnetic impurities.
Equilibrium phase diagrams of alloys using nested sampling
NASA Astrophysics Data System (ADS)
Bernstein, Noam; Baldock, Robert J. N.; Bartók-Partáy, Livia; Csányi, Gábor
Temperature-pressure-composition phase diagrams describe the structures of materials in thermal equilibrium, and are an essential tool in understanding material properties. Predicting phase diagrams is challenging, even given a description of the interatomic interactions, because of the need to sample a very large configuration space. Nested sampling (NS) has been shown to be an efficient tool for calculating the partition function, and therefore all thermodynamic properties and ensemble averages, by systematically sampling the configuration space of isolated and periodic systems. Its effectiveness comes from sampling starting from high energy, where barriers are relatively low and equilibration is relatively fast, and iteratively eliminating a fixed fraction of the remaining configuration space. We present an application of NS at constant pressure to the phase diagram of a model binary alloy, CuAu, using an embedded atom method potential. We identify phase transitions indicated by peaks in the calculated specific heat, and the dominant phase at each temperature from ensemble-averaged structural ordering, as represented by quantities such as the radial distribution function. These results demonstrate the power of NS as a method for calculating complete phase diagrams.
Size Dependent Phase Diagrams of Nickel-Carbon Nanoparticles
NASA Astrophysics Data System (ADS)
Magnin, Y.; Zappelli, A.; Amara, H.; Ducastelle, F.; Bichara, C.
2015-11-01
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nm (807 Ni atoms). A tight binding model for interatomic interactions drives the grand canonical Monte Carlo simulations used to locate solid, core shell and liquid stability domains, as a function of size, temperature, and carbon chemical potential or concentration. Melting is favored by carbon incorporation from the nanoparticle surface, resulting in a strong relative lowering of the eutectic temperature and a phase diagram topology different from the bulk one. This should lead to a better understanding of the nanotube growth mechanisms.
Phase diagram of compressively strained nickelate thin films
Disa, Ankit S; Kumah, D.; Ngai, J H; Specht, Eliot D; Arena, D.A.; Walker, Frederick J.; Ahn, Charles H.
2013-01-01
The complex phase diagrams of strongly correlated oxides arise from the coupling between physical and electronic structure. This can lead to a renormalization of the phase boundaries when considering thin films rather than bulk crystals due to reduced dimensionality and epitaxial strain. The well-established bulk RNiO3 phase diagram shows a systematic dependence between the metal-insulator transition and the perovskite A-site rare-earth ion, R. Here, we explore the equivalent phase diagram for nickelate thin films under compressive epitaxial strain. We determine the metalinsulator phase diagram for the solid solution of Nd1-yLayNiO3 thin films within the range 0 y 1. We find qualitative similarity between the films and their bulk analogs, but with an overall renormalization in the metal-insulator transition to lower temperature. A combination of x-ray diffraction measurements and soft x-ray absorption spectroscopy indicates that the renormalization is due to increased Ni O bond hybridization for coherently strained thin films.
Phase stabilities at a glance: Stability diagrams of nickel dipnictides
Bachhuber, F.; Rothballer, J.; Weihrich, R.; Söhnel, T.
2013-12-07
In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn{sub 2} (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the generalized gradient approximation to treat exchange and correlation. These dipnictides show remarkable polymorphism that is not yet understood systematically and offers room for the discovery of new phases. Relationships between the concerned structures including the marcasite, the pyrite, the arsenopyrite/CoSb{sub 2}, and the NiAs{sub 2} types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB{sub 2} structure types are presented graphically in so-called stability diagrams. Additionally, competing binary phases are taken into consideration in the diagrams to evaluate the stabilities of the title compounds with respect to decomposition. The main purpose of the stability diagrams is the introduction of an image that enables the estimation of phase stabilities at a single glance. Beyond that, some of the energetically favored structure types can be identified as potential new phases.
Phase stabilities at a glance: Stability diagrams of nickel dipnictides
NASA Astrophysics Data System (ADS)
Bachhuber, F.; Rothballer, J.; Söhnel, T.; Weihrich, R.
2013-12-01
In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn2 (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the generalized gradient approximation to treat exchange and correlation. These dipnictides show remarkable polymorphism that is not yet understood systematically and offers room for the discovery of new phases. Relationships between the concerned structures including the marcasite, the pyrite, the arsenopyrite/CoSb2, and the NiAs2 types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB2 structure types are presented graphically in so-called stability diagrams. Additionally, competing binary phases are taken into consideration in the diagrams to evaluate the stabilities of the title compounds with respect to decomposition. The main purpose of the stability diagrams is the introduction of an image that enables the estimation of phase stabilities at a single glance. Beyond that, some of the energetically favored structure types can be identified as potential new phases.
Phase stabilities at a glance: stability diagrams of nickel dipnictides.
Bachhuber, F; Rothballer, J; Söhnel, T; Weihrich, R
2013-12-01
In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn2 (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the generalized gradient approximation to treat exchange and correlation. These dipnictides show remarkable polymorphism that is not yet understood systematically and offers room for the discovery of new phases. Relationships between the concerned structures including the marcasite, the pyrite, the arsenopyrite/CoSb2, and the NiAs2 types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB2 structure types are presented graphically in so-called stability diagrams. Additionally, competing binary phases are taken into consideration in the diagrams to evaluate the stabilities of the title compounds with respect to decomposition. The main purpose of the stability diagrams is the introduction of an image that enables the estimation of phase stabilities at a single glance. Beyond that, some of the energetically favored structure types can be identified as potential new phases. PMID:24320392
Phase diagram of a model of the protein amelogenin.
Haaga, Jason; Pemberton, Elizabeth; Gunton, J D; Rickman, J M
2016-08-28
There has been considerable recent interest in the self-assembly and phase behavior of models of colloidal and protein particles with anisotropic interactions. One example of particular interest is amelogenin, an important protein involved in the formation of dental enamel. Amelogenin is primarily hydrophobic with a 25-residue charged C-terminus tail. This protein undergoes a hierarchical assembly process that is crucial to mineral deposition, and experimental work has demonstrated that the deletion of the C-terminus tail prevents this self-assembly. A simplified model of amelogenin has been proposed in which the protein is treated as a hydrophobic sphere, interacting via the Asakura-Oosawa (AO) potential, with a tethered point charge on its surface. In this paper, we examine the effect of the Coulomb interaction between the point charges in altering the phase diagram of the AO model. For the parameter case specific to amelogenin, we find that the previous in vitro experimental and model conditions correspond to the system being near the low-density edge of the metastable region of the phase diagram. Our study illustrates more generally the importance of understanding the phase diagram for proteins, in that the kinetic pathway for self-assembly and the resulting aggregate morphology depends on the location of the initial state in the phase diagram. PMID:27586954
Phase shifts of the paired wings of butterfly diagrams
NASA Astrophysics Data System (ADS)
Li, Ke-Jun; Liang, Hong-Fei; Feng, Wen
2010-11-01
Sunspot groups observed by the Royal Greenwich Observatory/US Air Force/NOAA from 1874 May to 2008 November and the Carte Synoptique solar filaments from 1919 March to 1989 December are used to investigate the relative phase shift of the paired wings of butterfly diagrams of sunspot and filament activities. Latitudinal migration of sunspot groups (or filaments) does asynchronously occur in the northern and southern hemispheres, and there is a relative phase shift between the paired wings of their butterfly diagrams in a cycle, making the paired wings spatially asymmetrical on the solar equator. It is inferred that hemispherical solar activity strength should evolve in a similar way within the paired wings of a butterfly diagram in a cycle, demonstrating the paired wings phenomenon and showing the phase relationship between the northern and southern hemispherical solar activity strengths, as well as a relative phase shift between the paired wings of a butterfly diagram, which should bring about almost the same relative phase shift of hemispheric solar activity strength.
Phase diagram of the two-dimensional extended Hubbard model
NASA Astrophysics Data System (ADS)
Onari, Seiichiro; Arita, Ryotaro; Aoki, Hideo; Kuroki, Kazuhiko
2004-03-01
In order to explore how superconductivity arises when charge fluctuations and spin fluctuations coexist, we have obtained a phase diagram against the off-site repulsion V and charge density n for the extended, repulsive Hubbard model on the square lattice with the fluctuation exchange approximation. We have found the existence of (i) a quantum phase transition between d_xy and d_x^2-y^2 pairing symmetries, (ii) f-pairing phase in between the d_x^2-y^2 and CDW phases for intermediate 0.5
Phase Diagram of the Bose Hubbard Model with Weak Links
NASA Astrophysics Data System (ADS)
Hettiarachchilage, Kalani; Rousseau, Valy; Tam, Ka-Ming; Moreno, Juana; Jarrell, Mark; Sheehy, Daniel
2012-02-01
We study the ground state phase diagram of strongly interacting ultracold Bose gas in a one-dimensional optical lattice with a tunable weak link, by means of Quantum Monte Carlo simulation. This model contains an on-site repulsive interaction (U) and two different near-neighbor hopping terms, J and t, for the weak link and the remainder of the chain, respectively. We show that by reducing the strength of J, a novel intermediate phase develops which is compressible and non-superfluid. This novel phase is identified as a Normal Bose Liquid (NBL) which does not appear in the phase diagram of the homogeneous bosonic Hubbard model. Further, we find a linear variation of the phase boundary of Normal Bose Liquid (NBL) to SuperFluid (SF) as a function of the strength of the weak link. These results may provide a new path to design advanced atomtronic devices in the future.
Electrochemical phase diagrams for Ti oxides from density functional calculations
NASA Astrophysics Data System (ADS)
Huang, Liang-Feng; Rondinelli, James M.
2015-12-01
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the stability of new materials in aqueous environments. Herein we propose a workflow for the accurate calculation of first-principles electrochemical phase (Pourbaix) diagrams. With this scheme, we study the electrochemical stabilities of Ti and Ti oxides using density-functional theory. First, we find the accuracy of an exchange-correlation functional in predicting formation energies and electrochemical stabilities is closely related with the electronic exchange interaction therein. Second, the metaGGA and hybrid functionals with a more precise description of the electronic exchange interaction lead to a systematic improvement in the accuracy of the Pourbaix diagrams. Furthermore, we show that accurate Ti Pourbaix diagrams also require that thermal effects are included through vibrational contributions to the free energy. We then use these diagrams to explain various experimental electrochemical phenomena for the Ti-O system, and show that if experimental formation energies for Ti oxides, which contain contributions from defects owing to their generation at high (combustion) temperatures, are directly used to predict room temperature Pourbaix diagrams then significant inaccuracies result. In contrast, the formation energies from accurate first-principles calculations, e.g., using metaGGA and hybrid functionals, are found to be more reliable. Finally, to facilitate the future application of our accurate electrochemical phase equilibria diagrams, the variation of the Ti Pourbaix diagrams with aqueous ion concentration is also provided.
Using Nuclear Magnetic Resonance Spectroscopy for Measuring Ternary Phase Diagrams
ERIC Educational Resources Information Center
Woodworth, Jennifer K.; Terrance, Jacob C.; Hoffmann, Markus M.
2006-01-01
A laboratory experiment is presented for the upper-level undergraduate physical chemistry curriculum in which the ternary phase diagram of water, 1-propanol and n-heptane is measured using proton nuclear magnetic resonance (NMR) spectroscopy. The experiment builds upon basic concepts of NMR spectral analysis, typically taught in the undergraduate…
Computer-Generated Phase Diagrams for Binary Mixtures.
ERIC Educational Resources Information Center
Jolls, Kenneth R.; And Others
1983-01-01
Computer programs that generate projections of thermodynamic phase surfaces through computer graphics were used to produce diagrams representing properties of water and steam and the pressure-volume-temperature behavior of most of the common equations of state. The program, program options emphasizing thermodynamic features of interest, and…
Phase diagram and thermal properties of strong-interaction matter
NASA Astrophysics Data System (ADS)
Gao, Fei; Chen, Jing; Liu, Yu-Xin; Qin, Si-Xue; Roberts, Craig D.; Schmidt, Sebastian M.
2016-05-01
We introduce a novel method for computing the (μ , T )-dependent pressure in continuum QCD, from which we obtain a complex phase diagram and predictions for thermal properties of the dressed-quark component of the system, providing the in-medium behavior of the related trace anomaly, speed of sound, latent heat, and heat capacity.
Molecular Complexation and Phase Diagrams of Urea/PEG Mixtures
NASA Astrophysics Data System (ADS)
Fu, Guoepeng; Kyu, Thein
2014-03-01
Polyethylene glycol (PEG) and urea complexation has been known to form a stable crystal due to molecular complexation. The effect of molecular weight of PEG on the phase diagrams of its blends with urea has been explored. In the case of high molecular weight PEG8k/urea, the observed phase diagram is azeotrope, accompanied by eutectoid reactions in the submerged phases such as induced stable ``alpha'' phase crystals and metastable ``beta'' phase crystals. The metastable crystal can transform to stable crystal under a certain thermal annealing condition. However, the phase diagram of PEG1k/urea is of coexistence loop, whereas PEG400/urea exhibits eutectic character. Subsequently, the change of azeotrope to eutectic behavior with PEG molecular weight is analyzed in the context of the combined Flory-Huggins theory of liquid-liquid demixing and phase field theory of crystal solidification. Of particular interest is that only a very small urea amount (2 wt%) is needed to form a stable inclusion crystal via complexation with PEG. Potential application in lithium battery is discussed based on AC impedance spectroscopy and cyclic voltammetry. Supported by NSF-DMR 1161070.
Phase Diagrams of Electrostatically Self-Assembled Amphiplexes
V Stanic; M Mancuso; W Wong; E DiMasi; H Strey
2011-12-31
We present the phase diagrams of electrostatically self-assembled amphiplexes (ESA) comprised of poly(acrylic acid) (PAA), cetyltrimethylammonium chloride (CTACl), dodecane, pentanol, and water at three different NaCl salt concentrations: 100, 300, and 500 mM. This is the first report of phase diagrams for these quinary complexes. Adding a cosurfactant, we were able to swell the unit cell size of all long-range ordered phases (lamellar, hexagonal, Pm3n, Ia3d) by almost a factor of 2. The added advantage of tuning the unit cell size makes such complexes (especially the bicontinuous phases) attractive for applications in bioseparation, drug delivery, and possibly in oil recovery.
Protein phase diagrams: The physics behind their elliptic shape
NASA Astrophysics Data System (ADS)
Lesch, Harald; Hecht, Christoph; Friedrich, Josef
2004-12-01
We relate the condition for the elliptic shape of the phase diagram of proteins to the degree of correlation in the fluctuations of the changes of enthalpy and volume at the denaturing-refolding transition. Since this degree cannot be larger than 1, hyperbolically shaped diagrams are not likely to exist. Experiments show that the correlation factor is actually quite low for proteins implying that one-order parameter is not enough to describe the folding-denaturing transition. These findings seem to be the thermodynamic manifestation of the glasslike properties of proteins despite the fact that the transition itself is of first order.
Equations of state and phase diagrams of hydrogen isotopes
Urlin, V. D.
2013-11-15
A new form of the semiempirical equation of state proposed for the liquid phase of hydrogen isotopes is based on the assumption that its structure is formed by cells some of which contain hydrogen molecules and others contain hydrogen atoms. The values of parameters in the equations of state of the solid (molecular and atomic) phases as well as of the liquid phase of hydrogen isotopes (protium and deuterium) are determined. Phase diagrams, shock adiabats, isentropes, isotherms, and the electrical conductivity of compressed hydrogen are calculated. Comparison of the results of calculations with available experimental data in a wide pressure range demonstrates satisfactory coincidence.
Magnetic phase diagram of ν=2 quantum Hall systems
NASA Astrophysics Data System (ADS)
Yoshizawa, Kanako; Takayanagi, Kazuo
2009-03-01
We present the magnetic phase diagram of the ν=2 quantum Hall system on the whole (rs,EZ) plane. We fix the phase boundaries of the paramagnetic and ferromagnetic states by looking for a softening of spin-density excitations in the time-dependent Hartree-Fock theory. A nontrivial phase is obtained in the self-consistent Hartree-Fock theory for rs˜2 and EZ≲0.06ℏωc , where both the paramagnetic and ferromagnetic states show spin instability. We show that the obtained phase is the spin-density wave (SDW) state, and explain the mechanism how the SDW stabilizes.
First Principles Phase Diagram Calculaions with the Maps Package
NASA Astrophysics Data System (ADS)
Burton, B. P.
2003-12-01
The MAPS, MIT ab initio software package (http://cms.northwestern.edu/Group.html) was used to perform first principles phase diagram calculations (FPPD) for the mineral systems: CaCO3}-MgCO{3; CdCO3}-MgCO{3; CaCO3}-MgCO{3; and NaCl-KCl. General characteristics of FPPD calculations will be reviewed and details of specific calculations will be discussed. Particular attention will be given to: the prediction of new stable ordered phases; metastable ordered phases; and the role of vibrational entropy in phase stability.
Exploring the magnetic phase diagram of dysprosium with neutron diffraction
NASA Astrophysics Data System (ADS)
Yu, J.; LeClair, P. R.; Mankey, G. J.; Robertson, J. L.; Crow, M. L.; Tian, W.
2015-01-01
With one of the highest intrinsic magnetic moments (10.6 μB/atom ) among the heavy rare-earth elements, dysprosium exhibits a rich magnetic phase diagram, including several modulated magnetic phases. Aided by the Ruderman-Kittel-Kasuya-Yosida interaction, the magnetic modulations propagate coherently over a long range. Neutron diffraction experiments were performed to determine the microscopic magnetic origin of the field induced phases in bulk Dy as a function of temperature, covering regions of the well-known ferromagnetic, helical antiferromagnetic, fan phases, and several possible new phases suggested by previous studies. A short-range ordered fan phase was identified as the intermediate state between ferromagnetism and long-range ordered fan. In a field of 1 T applied along the a axis, the temperature range of a coexisting helix/fan phase was determined. The magnetic phase diagram of Dy was thus refined to include the detailed magnetic origin and the associated phase boundaries. Based on the period of the magnetic modulation and the average magnetization, the evolution of the spin arrangement upon heating was derived quantitatively for the modulated magnetic phases.
Phase diagram of Mo at high pressure and temperature
Ross, M
2008-10-01
We report values of the Poisson Ratios for shock compressed Mo, calculated from the sound speed measurements, which provide evidence that the 210 GPa ({approx}4100K) transition cannot be a bcc-hcp transition, as originally proposed. Instead, we find the transition is from the bcc to a noncrystalline phase. For pressures above 210 GPa, the Poisson Ratio increases steadily with increasing temperature, approaching the liquid value of 0.5 at 390 GPa({approx}10,000K), suggesting the presence of a noncrystalline solid-liquid mixture. Free energy model calculations were used to show that the low melting slope of Mo, and the phase diagram, can be explained by the presence of local liquid structures. A new phase diagram is proposed for Mo that is constrained by the experimental evidence.
The phase diagram and Bose metal in superconducting nanowires
NASA Astrophysics Data System (ADS)
Morgan-Wall, Tyler; Hughes, Hannah; Hartman, Nikolaus; Markovic, Nina
We experimentally investigated the transport properties of thin, narrow superconducting aluminum nanowires as a function of magnetic field and temperature. We characterized the full superconducting phase diagram with respect to magnetic field and temperature, and show the onset of a flux-flow phase for certain values of temperature and magnetic field. The flux-flow resistance follows the Bardeen-Stephen model and it is shown that the resistance increases linearly with respect to magnetic field in this region of the phase diagram. In addition, we show the saturation to a non-zero finite resistance state below the normal state resistance for certain magnetic fields as the temperature decreases to zero. This work is supported by NSF DMR-1507782.
Poly(N-isopropylacrylamide) Phase Diagrams: Fifty Years of Research.
Halperin, Avraham; Kröger, Martin; Winnik, Françoise M
2015-12-14
In 1968, Heskins and Guillet published the first systematic study of the phase diagram of poly(N-isopropylacrylamide) (PNIPAM), at the time a "young polymer" first synthesized in 1956. Since then, PNIPAM became the leading member of the growing families of thermoresponsive polymers and of stimuli-responsive, "smart" polymers in general. Its thermal response is unanimously attributed to its phase behavior. Yet, in spite of 50 years of research, a coherent quantitative picture remains elusive. In this Review we survey the reported phase diagrams, discuss the differences and comment on theoretical ideas regarding their possible origins. We aim to alert the PNIPAM community to open questions in this reputably mature domain. PMID:26612195
Global phase diagram and single particle excitations in Kondo insulators
NASA Astrophysics Data System (ADS)
Si, Qimiao; Pixley, Jedediah; Yu, Rong; Paschen, Silke
Motivated by quantum criticality in Kondo insulators tuned by pressure or doping we study the effects of magnetic frustration and the properties of the single particle excitations in a Kondo lattice model. Focusing on the Kondo insulating limit we study the Shastry-Sutherland Kondo lattice and determine the zero temperature phase diagram, which incorporates a valence bond solid, antiferromagnet, and Kondo insulating ground states, with metal-to-insulator quantum phase transitions. We argue that this phase diagram is generic and represents a ``global'' phase diagram of Kondo insulators in terms of quantum fluctuations and the Kondo interaction. We then focus on the momentum distribution of single particle excitations within the Kondo insulating ground state. We show how features of the Fermi-surface of the underlying conduction electrons appear in the Kondo insulating phase. Lastly, we discuss the implications of our results for quantum criticality in Kondo insulators as well as for the recent de Haas-von Alphen measurements in the Kondo insulator SmB6.
Phase Diagrams of Electric-Fduced Aggregation in Conducting Colloids
NASA Technical Reports Server (NTRS)
Khusid, B.; Acrivos, A.
1999-01-01
Under the application of a sufficiently strong electric field, a suspension may undergo reversible phase transitions from a homogeneous random arrangement of particles into a variety of ordered aggregation patterns. The surprising fact about electric-field driven phase transitions is that the aggregation patterns, that are observed in very diverse systems of colloids, display a number of common structural features and modes of evolution thereby implying that a universal mechanism may exist to account for these phenomena. It is now generally believed that this mechanism emanates from the presence of the long-range anisotropic interactions between colloidal particles due to their polarization in an applied field. But, in spite of numerous applications of the electric-field-driven phenomena in biotechnology, separation, materials engineering, chemical analysis, etc. our understanding of these phenomena is far from complete. Thus, it is the purpose of the proposed research to develop a theory and then test experimentally, under normal- and low-gravity conditions, the accuracy of the theoretical predictions regarding the effect of the synergism of the interparticle electric and hydrodynamic interactions on the phase diagram of a suspension. The main results from our theoretical studies performed to-date enable one to trace how the variations of the electrical properties of the constituent materials influence the topology of the suspension phase diagram and then, by using an appropriate phase diagram, to evaluate how the electric-field-induced transformations will depend on the frequency and the strength of the applied field.
The effective QCD phase diagram and the critical end point
NASA Astrophysics Data System (ADS)
Ayala, Alejandro; Bashir, Adnan; Cobos-Martínez, J. J.; Hernández-Ortiz, Saúl; Raya, Alfredo
2015-08-01
We study the QCD phase diagram on the temperature T and quark chemical potential μ plane, modeling the strong interactions with the linear sigma model coupled to quarks. The phase transition line is found from the effective potential at finite T and μ taking into account the plasma screening effects. We find the location of the critical end point (CEP) to be (μCEP /Tc, TCEP /Tc) ∼ (1.2, 0.8), where Tc is the (pseudo)critical temperature for the crossover phase transition at vanishing μ. This location lies within the region found by lattice inspired calculations. The results show that in the linear sigma model, the CEP's location in the phase diagram is expectedly determined solely through chiral symmetry breaking. The same is likely to be true for all other models which do not exhibit confinement, provided the proper treatment of the plasma infrared properties for the description of chiral symmetry restoration is implemented. Similarly, we also expect these corrections to be substantially relevant in the QCD phase diagram.
Phase diagram of a reentrant gel of patchy particles
Roldán-Vargas, Sándalo; Smallenburg, Frank; Sciortino, Francesco; Kob, Walter
2013-12-28
We study the phase diagram of a binary mixture of patchy particles which has been designed to form a reversible gel. For this we perform Monte Carlo and molecular dynamics simulations to investigate the thermodynamics of such a system and compare our numerical results with predictions based on the analytical parameter-free Wertheim theory. We explore a wide range of the temperature-density-composition space that defines the three-dimensional phase diagram of the system. As a result, we delimit the region of thermodynamic stability of the fluid. We find that for a large region of the phase diagram the Wertheim theory is able to give a quantitative description of the system. For higher densities, our simulations show that the system is crystallizing into a BCC structure. Finally, we study the relaxation dynamics of the system by means of the density and temperature dependences of the diffusion coefficient. We show that there exists a density range where the system passes reversibly from a gel to a fluid upon both heating and cooling, encountering neither demixing nor phase separation.
Phase diagram and critical properties of Yukawa bilayers
NASA Astrophysics Data System (ADS)
Travěnec, Igor; Šamaj, Ladislav
2015-08-01
We study the ground-state Wigner bilayers of pointlike particles with Yukawa pairwise interactions, confined to the surface of two parallel hard walls at dimensionless distance η . The model involves as limiting cases the unscreened Coulomb potential and hard spheres. The phase diagram of Yukawa particles, studied numerically by Messina and Löwen [Phys. Rev. Lett. 91, 146101 (2003), 10.1103/PhysRevLett.91.146101], exhibits five different staggered phases as η varies from 0 to intermediate values. We present a lattice summation method using the generalized Misra functions which permits us to calculate the energy per particle of the phases with a precision much higher than usual in computer simulations. This allows us to address some tiny details of the phase diagram. Going from the hexagonal phase I to phase II is shown to occur at η =0 . All second-order phase transitions are proved to be of mean-field type. We also derive the asymptotic shape of critical lines close to the Coulomb and hard-spheres limits. In and close to the hard-spheres limit, the dependence of the internal parameters of the present phases on η is determined exactly.
The stable and metastable Ti-Nb phase diagrams
NASA Astrophysics Data System (ADS)
Moffat, D. L.; Kattner, U. R.
1988-10-01
The phase transformations which occur in the Ti-Nb binary alloy system have been discussed in two recent papers. The phase relationships were investigated by varying alloy composition and thermal history. In this paper, these results are summarized in complete and thermodynamically consistent calculations of the stable and metastable phase diagrams. The calculations of the metastable equilibria are relevant to the Ti-V and Ti-Mo systems, as well as to several other titanium and zirconium-based transition metal alloy systems.
Determining pressure-temperature phase diagrams of materials
NASA Astrophysics Data System (ADS)
Baldock, Robert J. N.; Pártay, Lívia B.; Bartók, Albert P.; Payne, Michael C.; Csányi, Gábor
2016-05-01
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram for a given potential energy function, efficiently and in a highly automated fashion. The only inputs required are the composition and the desired pressure and temperature ranges, in particular, solid-solid phase transitions are recovered without any a priori knowledge about the structure of solid phases. We benchmark and showcase the algorithm on the periodic Lennard-Jones system, aluminum, and NiTi.
Phase diagram of the ground states of DNA condensates.
Hoang, Trinh X; Trinh, Hoa Lan; Giacometti, Achille; Podgornik, Rudolf; Banavar, Jayanth R; Maritan, Amos
2015-12-01
The phase diagram of the ground states of DNA in a bad solvent is studied for a semiflexible polymer model with a generalized local elastic bending potential characterized by a nonlinearity parameter x and effective self-attraction promoting compaction. x=1 corresponds to the wormlike chain model. Surprisingly, the phase diagram as well as the transition lines between the ground states are found to be a function of x. The model provides a simple explanation for the results of prior experimental and computational studies and makes predictions for the specific geometries of the ground states. The results underscore the impact of the form of the microscopic bending energy at macroscopic observable scales. PMID:26764619
Global Phase Diagram of the High-Tc Cuprates
NASA Astrophysics Data System (ADS)
Chen, Han-Dong; Zhang, Shou-Cheng
2006-02-01
We propose a bosonic effective quantum Hamiltonian based on the projected SO(5) model with extended interactions, which can be derived from the microscopic models of the cuprates. The global phase diagram of this model is obtained using mean-field theory and the quantum Monte Carlo simulation. We show that this single quantum model can account for most salient features observed in the high-Tc cuprates, with different families of the cuprates attributed to different traces in the global phase diagram. A particular prediction of this theory is the checkerboard state of the d-wave hole pairs formed at certain magic filling fractions. We shall describe various properties of this state and present evidence that this novel state has been detected in recent STM and transport experiments.
Retrieval phase diagrams of non-monotonic Hopfield networks
NASA Astrophysics Data System (ADS)
Inoue, Jun-ichi
1996-08-01
We investigate the retrieval phase diagrams of an asynchronous fully connected attractor network with non-monotonic transfer function by means of a mean-field approximation. We find for the noiseless zero-temperature case that this non-monotonic Hopfield network can store more patterns than a network with monotonic transfer function investigated by Amit et al. Properties of retrieval phase diagrams of non-monotonic networks agree with the results obtained by Nishimori and Opris who treated synchronous networks. We also investigate the optimal storage capacity of the non-monotonic Hopfield model with state-dependent synaptic couplings introduced by Zertuche et al. We show that the non-monotonic Hopfield model with state-dependent synapses stores more patterns than the conventional Hopfield model. Our formulation can be easily extended to a general transfer function.
Size Dependent Phase Diagrams of Nickel-Carbon Nanoparticles.
Magnin, Y; Zappelli, A; Amara, H; Ducastelle, F; Bichara, C
2015-11-13
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nm (807 Ni atoms). A tight binding model for interatomic interactions drives the grand canonical Monte Carlo simulations used to locate solid, core shell and liquid stability domains, as a function of size, temperature, and carbon chemical potential or concentration. Melting is favored by carbon incorporation from the nanoparticle surface, resulting in a strong relative lowering of the eutectic temperature and a phase diagram topology different from the bulk one. This should lead to a better understanding of the nanotube growth mechanisms. PMID:26613451
Magnetic phase diagrams of barcode-type nanostructures
NASA Astrophysics Data System (ADS)
Leighton, B.; Suarez, O. J.; Landeros, P.; Escrig, J.
2009-09-01
The magnetic configurations of barcode-type magnetic nanostructures consisting of alternate ferromagnetic and nonmagnetic layers arranged within a multilayer nanotube structure are investigated as a function of their geometry. Based on a continuum approach we have obtained analytical expressions for the energy which lead us to obtain phase diagrams giving the relative stability of characteristic internal magnetic configurations of the barcode-type nanostructures.
Crystalline condensates in the chiral symmetry breaking phase diagram
Dunne, Gerald V.
2010-07-27
The existence of crystalline condensates in the temperature and chemcial potential phase diagram of the Gross-Neveu models can be traced to intricate symmetries of the associated inhomogeneous gap equation, which in turn reflect the form of chiral symmetry (discrete or continuous) that is broken. The gap equation based on the Ginzburg-Landau expansion is precisely the mKdV or AKNS hierarchy of integrable nonlinear equations for the Gross-Neveu model with discrete or continuous chiral symmetry, respectively.
Lattice dynamics and phase diagram of aluminum at high temperatures
Kudasov, Yu. B. Surdin, O. M.; Korshunov, A. S.; Pavlov, V. N.; Frolova, N. V.; Kuzin, R. S.
2013-10-15
The dispersion of phonons in the fcc, hcp, and bcc phases of aluminum is calculated at ultrahigh pressures by the method of small displacements in a supercell. The stability of the phonon subsystem is studied. The thermodynamic characteristics are calculated in the quasi-harmonic approximation, and a phase diagram of aluminum is plotted. As compared to the Debye model, the use of a phonon spectrum calculated in the quasi-harmonic approximation significantly broadens the hcp phase field and strongly shifts the phase boundary between the fcc and bcc phases. The normal isentrope is calculated at megabar pressures. It is shown to intersect the fcc-hcp and hcp-bcc phase boundaries. The sound velocity along the normal isentrope is calculated. It is shown to have a nonmonotonic character.
Phase diagram of KHF2 and non-equilibrium effects
NASA Technical Reports Server (NTRS)
Hobson, M. C.; Kellner, J. D.
1978-01-01
The equilibrium diagram for the KHF2-H2O system was constructed from cooling and heating curves for the compositions between 5 wt% and 40 wt% KHF2 and the results are shown. The phase diagrams shown is typical of that of a two component system with miscible liquid phases and whole solid phases consist of pure components. A eutectic point was found at approximately 15% KHF2 which remains completely liquid down to a temperature of -9.0 C. No hydrate formation was observed and no anomalous behavior such as the occurrence of solid transitions or metastable states was observed. The effect of rapid freezing on the equilibrium diagram did not appear, and cooling curves exhibited only one halt. Also, at rapid freezing rates, the supercooling of the solutions was smaller than those observed at the slow cooling rates. The existence of a eutectic composition and the slow rate of dissolution of the salt are used to interpret heat absorption behavior in practical applications of the KHF2-H2O system.
Highly Accurate Calculations of the Phase Diagram of Cold Lithium
NASA Astrophysics Data System (ADS)
Shulenburger, Luke; Baczewski, Andrew
The phase diagram of lithium is particularly complicated, exhibiting many different solid phases under the modest application of pressure. Experimental efforts to identify these phases using diamond anvil cells have been complemented by ab initio theory, primarily using density functional theory (DFT). Due to the multiplicity of crystal structures whose enthalpy is nearly degenerate and the uncertainty introduced by density functional approximations, we apply the highly accurate many-body diffusion Monte Carlo (DMC) method to the study of the solid phases at low temperature. These calculations span many different phases, including several with low symmetry, demonstrating the viability of DMC as a method for calculating phase diagrams for complex solids. Our results can be used as a benchmark to test the accuracy of various density functionals. This can strengthen confidence in DFT based predictions of more complex phenomena such as the anomalous melting behavior predicted for lithium at high pressures. 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. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Ternary Phase Diagrams that Relate to the Plutonium Immobilization Ceramic
Ebbinghaus, B b; Krikorian, O H; Vance, E R; Stewart, M W
2001-01-01
The plutonium immobilization ceramic consists primarily of a pyrochlore titanate phase of the approximate composition Ca{sub 0.97}Hf{sub 0.17}Pu{sub 0.22}U{sub 0.39}Gd{sub 0.24} Ti{sub 2}O{sub 7}. In this study, a series of ternary phase diagrams was constructed to evaluate the relationship of various titanate phases (e.g., brannerite, zirconolite-2M, zirconolite-4M, and perovskite) to pyrochlore titanates, usually in the presence of excess TiO{sub 2} (rutile), and at temperatures in the vicinity of 1350 C. To facilitate the studies, U, Th, and Ce were used as surrogates for Pu in a number of the phase diagrams in addition to the use of Pu itself. The effects of impurity oxides, Al{sub 2}O{sub 3} and MgO, were also studied on pyrochlore (Gd{sub 2}Ti{sub 2}O{sub 7}) and zirconolite (CaHfTi{sub 2}O{sub 7}) mixtures. Either electron microprobe (at Lawrence Livermore National Laboratory) or quantitative SEM-EDS (at Australian Nuclear Science and Technology Organization) were used to evaluate the compositions of the phases.
Phase diagram of the composite fermion Wigner crystals
NASA Astrophysics Data System (ADS)
Archer, Alex; Park, Kwon; Jain, Jainendra
2013-03-01
The energies of the Wigner crystal (WC) phase and the fractional quantum Hall (FQH) liquid have been compared in the past at some special filling factors. We deduce in this work the phase diagram of the WC phase as a function of the general filling factor by considering: (i) the WC of electrons; (ii) WCs of composite fermions (CFs) carrying 2 p vortices; and (iii) FQH states supporting WC of CF quasiparticles or CF quasiholes. In particular, we find that the re-entrant insulating phase between 1/5 and 2/9 is a WC of composite fermions carrying two vortices. To distinguish the CF Wigner crystal from the electron WC, we compute a number of properties, including shear modulus, magnetophonon and magnetoplasmon dispersions, and melting temperatures. The width dependence of the phase diagram is also studied. A technical innovation that makes these comparisons feasible is to model the WC as the thermodynamic limit of the Thomson crystal on the surface of a sphere, which minimizes the Coulomb energy of classical charged particles.
First-principles pressure-temperature phase diagrams in metals
Moriarty, J.A.
1993-07-01
Using interatomic potentials derived from first-principles generalized pseudopotential theory, finite-temperature phase transitions in both simple and transition metals can be studied through a combination of analytic statistical methods and molecular-dynamics simulation. In the prototype simple metal-Mg, where volume and pair forces adequately describe the energetics, a complete and accurate phase diagram has thereby been obtained to 60 GPa. A rapidly temperature-dependent hcp-bcc phase line is predicted which ends in a triple point on the melting curve near 4 GPa. In central transition metals such as Mo or Fe, on the other hand, the energetics are complicated by d-state interactions which give rise to both many-body angular forces and enhanced electron-thermal contributions. We have made a detailed study of these phenomena and their impact on melting in the prototype case of Mo and a full melting curve to 2 Mbar has been obtained. In the case of Fe, we are examining the high-pressure phase diagram and the question of whether or not there exists a high-pressure, high-temperature solid bcc phase, as has been speculated. To date, we have shown that the bcc structure is both thermodynamically and mechanically unstable at high pressure and zero temperature, with a large and increasing bcc-hcp energy difference under compression.
Phase diagram and entanglement of two interacting topological Kitaev chains
NASA Astrophysics Data System (ADS)
Herviou, Loïc; Mora, Christophe; Le Hur, Karyn
2016-04-01
A superconducting wire described by a p -wave pairing and a Kitaev Hamiltonian exhibits Majorana fermions at its edges and is topologically protected by symmetry. We consider two Kitaev wires (chains) coupled by a Coulomb-type interaction and study the complete phase diagram using analytical and numerical techniques. A topological superconducting phase with four Majorana fermions occurs until moderate interactions between chains. For large interactions, both repulsive and attractive, by analogy with the Hubbard model, we identify Mott phases with Ising-type magnetic order. For repulsive interactions, the Ising antiferromagnetic order favors the occurrence of orbital currents spontaneously breaking time-reversal symmetry. By strongly varying the chemical potentials of the two chains, quantum phase transitions towards fully polarized (empty or full) fermionic chains occur. In the Kitaev model, the quantum critical point separating the topological superconducting phase and the polarized phase belongs to the universality class of the critical Ising model in two dimensions. When increasing the Coulomb interaction between chains, then we identify an additional phase corresponding to two critical Ising theories (or two chains of Majorana fermions). We confirm the existence of such a phase from exact mappings and from the concept of bipartite fluctuations. We show the existence of negative logarithmic corrections in the bipartite fluctuations, as a reminiscence of the quantum critical point in the Kitaev model. Other entanglement probes such as bipartite entropy and entanglement spectrum are also used to characterize the phase diagram. The limit of large interactions can be reached in an equivalent setup of ultracold atoms and Josephson junctions.
QCD Phase Diagram According to the Center Group
Delgado Mercado, Ydalia; Gattringer, Christof; Evertz, Hans Gerd
2011-06-03
We study an effective theory for QCD at finite temperature and density which contains the leading center symmetric and center symmetry breaking terms. The effective theory is studied in a flux representation where the complex phase problem is absent and the model becomes accessible to Monte Carlo techniques also at finite chemical potential. We simulate the system by using a generalized Prokof'ev-Svistunov worm algorithm and compare the results to a low temperature expansion. The phase diagram is determined as a function of temperature, chemical potential, and quark mass. The shape and quark mass dependence of the phase boundaries are as expected for QCD. The transition into the deconfined phase is smooth throughout, without any discontinuities or critical points.
Non-ionic surfactant phase diagram prediction by recursive partitioning.
Bell, Gordon
2016-07-28
A model has been designed to predict the phase which forms in water for a non-ionic surfactant, at a given concentration and temperature. The full phase diagram is generated by selecting enough data points to cover the region of interest. The model estimates the probability for each one of 10 possible phases and selects the one with the highest likelihood. The probabilities are based on the recursive partitioning of a dataset of 10 000 known observations. The model covers alkyl chain length and branching, ethoxylate head length and number, and end capping of one or more of the ethoxylate chains. The relationship between chemical structure, shape and phase behaviour is discussed.This article is part of the themed issue 'Soft interfacial materials: from fundamentals to formulation'. PMID:27298439
Misfit strain phase diagrams of epitaxial PMN-PT films
NASA Astrophysics Data System (ADS)
Khakpash, N.; Khassaf, H.; Rossetti, G. A.; Alpay, S. P.
2015-02-01
Misfit strain-temperature phase diagrams of three compositions of (001) pseudocubic (1 - x).Pb (Mgl/3Nb2/3)O3 - x.PbTiO3 (PMN-PT) thin films are computed using a phenomenological model. Two (x = 0.30, 0.42) are located near the morphotropic phase boundary (MPB) of bulk PMN-PT at room temperature (RT) and one (x = 0.70) is located far from the MPB. The results show that it is possible to stabilize an adaptive monoclinic phase over a wide range of misfit strains. At RT, the stability region of this phase is much larger for PMN-PT compared to barium strontium titanate and lead zirconate titanate films.
Misfit strain phase diagrams of epitaxial PMN–PT films
Khakpash, N.; Khassaf, H.; Rossetti, G. A.; Alpay, S. P.
2015-02-23
Misfit strain–temperature phase diagrams of three compositions of (001) pseudocubic (1 − x)·Pb (Mg{sub l/3}Nb{sub 2/3})O{sub 3} − x·PbTiO{sub 3} (PMN–PT) thin films are computed using a phenomenological model. Two (x = 0.30, 0.42) are located near the morphotropic phase boundary (MPB) of bulk PMN–PT at room temperature (RT) and one (x = 0.70) is located far from the MPB. The results show that it is possible to stabilize an adaptive monoclinic phase over a wide range of misfit strains. At RT, the stability region of this phase is much larger for PMN–PT compared to barium strontium titanate and lead zirconate titanate films.
Evaluating the phase diagram of superconductors with asymmetric spin populations
Mannarelli, Massimo; Nardulli, Giuseppe; Ruggieri, Marco
2006-09-15
The phase diagram of a nonrelativistic fermionic system with imbalanced state populations interacting via a short-range S-wave attractive interaction is analyzed in the mean-field approximation. We determine the energetically favored state for different values of the mismatch between the two Fermi spheres in the weak- and strong-coupling regimes considering both homogeneous and nonhomogeneous superconductive states. We find that the homogeneous superconductive phase persists for values of the population imbalance that increase with increasing coupling strength. In the strong-coupling regime and for large population differences the energetically stable homogeneous phase is characterized by one gapless mode. We also find that the inhomogeneous superconductive phase characterized by the condensate {delta}(x){approx}{delta} exp(iq{center_dot}x) is energetically favored in a range of values of the chemical-potential mismatch that shrinks to zero in the strong-coupling regime.
The phase diagram of hydrogen in ultra thin films
Jisrawi, N.M.; Ruckman, M.W.; Reisfeld, G.; Wiesmann, H.; Loeb, F; Gallego, E.; Gorelik, Y.; Thurston, T.R.; Strongin, M.
1995-12-31
This paper, we discuss changes in the phase diagram of hydrogen in both bilayer (i.e. 200-2000 {Angstrom} Nb/100 {Angstrom} Pd on glass) and multilayer configurations. Comparison of x-ray diffraction, electrical resistivity and volumetric measurements of the films before and after hydrogen charging indicate that the phase equilibria between a correlated (high concentration) and a dilute phase of hydrogen in Nb is not sensitive to the number of layers in the films. On the other hand, the experimental methods show different behavior for 200 {Angstrom} thick Nb films and thicker (>400 {Angstrom}) Nb layers. The diffraction results also show that, while charging with hydrogen, the Nb layers mainly expand along the surface normal of the films, while the Pd layers expand in all directions equally, and transform to the bulk {alpha} phase.
Phase diagrams of scalemic mixtures: A Monte Carlo simulation study
NASA Astrophysics Data System (ADS)
Vlot, Margot J.; van Miltenburg, J. Cornelis; Oonk, Harry A. J.; van der Eerden, Jan P.
1997-12-01
In this paper, a simplified model was used to describe the interactions between the enantiomers in a scalemic mixture. Monte Carlo simulations were performed to determine several thermodynamic properties as a function of temperature and mole fraction of solid, liquid, and gas phase. Phase diagrams were constructed using a macroscopic thermodynamic program, PROPHASE. The model consists of spherical D and L molecules interacting via modified Lennard-Jones potentials (σDD=σLL, ɛDD=ɛLL, ɛDL=eɛDD, and σDL=sσDD.) The two heterochiral interaction parameters, e and s, were found to be sufficient to produce all types of phase diagrams that have been found for these systems experimentally. Conglomerates were found when the heterochiral interaction strength was smaller than the homochiral value, e<1. A different heterochiral interaction distance, s≠1, led to racemic compounds, with an ordered distribution of D and L molecules. The CsCl-structured compound was found to be stable for short DL interactions, s<1 (e=1), with an enantiotropic transition to a solid solution for s=0.96. Longer heterochiral distances, s>1, result in the formation of layered fcc compounds. The liquid regions in the phase diagram become larger for s≠1, caused by a strong decrease of the melting point for s<1 and s>1, in combination with only a small effect on the boiling point for s<1, and even an increase of the boiling point for s>1. Segregation into two different solid solutions, one with low mole fraction and the other one close to x=0.25, was obtained for these mixtures as well.
Phase diagram of two-dimensional hard ellipses
NASA Astrophysics Data System (ADS)
Bautista-Carbajal, Gustavo; Odriozola, Gerardo
2014-05-01
We report the phase diagram of two-dimensional hard ellipses as obtained from replica exchange Monte Carlo simulations. The replica exchange is implemented by expanding the isobaric ensemble in pressure. The phase diagram shows four regions: isotropic, nematic, plastic, and solid (letting aside the hexatic phase at the isotropic-plastic two-step transition [E. P. Bernard and W. Krauth, Phys. Rev. Lett. 107, 155704 (2011)]). At low anisotropies, the isotropic fluid turns into a plastic phase which in turn yields a solid for increasing pressure (area fraction). Intermediate anisotropies lead to a single first order transition (isotropic-solid). Finally, large anisotropies yield an isotropic-nematic transition at low pressures and a high-pressure nematic-solid transition. We obtain continuous isotropic-nematic transitions. For the transitions involving quasi-long-range positional ordering, i.e., isotropic-plastic, isotropic-solid, and nematic-solid, we observe bimodal probability density functions. This supports first order transition scenarios.
Phase diagram of two-dimensional hard ellipses.
Bautista-Carbajal, Gustavo; Odriozola, Gerardo
2014-05-28
We report the phase diagram of two-dimensional hard ellipses as obtained from replica exchange Monte Carlo simulations. The replica exchange is implemented by expanding the isobaric ensemble in pressure. The phase diagram shows four regions: isotropic, nematic, plastic, and solid (letting aside the hexatic phase at the isotropic-plastic two-step transition [E. P. Bernard and W. Krauth, Phys. Rev. Lett. 107, 155704 (2011)]). At low anisotropies, the isotropic fluid turns into a plastic phase which in turn yields a solid for increasing pressure (area fraction). Intermediate anisotropies lead to a single first order transition (isotropic-solid). Finally, large anisotropies yield an isotropic-nematic transition at low pressures and a high-pressure nematic-solid transition. We obtain continuous isotropic-nematic transitions. For the transitions involving quasi-long-range positional ordering, i.e., isotropic-plastic, isotropic-solid, and nematic-solid, we observe bimodal probability density functions. This supports first order transition scenarios. PMID:24880296
Glass and liquid phase diagram of a polyamorphic monatomic system
NASA Astrophysics Data System (ADS)
Reisman, Shaina; Giovambattista, Nicolas
2013-02-01
We perform out-of-equilibrium molecular dynamics (MD) simulations of a monatomic system with Fermi-Jagla (FJ) pair potential interactions. This model system exhibits polyamorphism both in the liquid and glass state. The two liquids, low-density (LDL) and high-density liquid (HDL), are accessible in equilibrium MD simulations and can form two glasses, low-density (LDA) and high-density amorphous (HDA) solid, upon isobaric cooling. The FJ model exhibits many of the anomalous properties observed in water and other polyamorphic liquids and thus, it is an excellent model system to explore qualitatively the thermodynamic properties of such substances. The liquid phase behavior of the FJ model system has been previously characterized. In this work, we focus on the glass behavior of the FJ system. Specifically, we perform systematic isothermal compression and decompression simulations of LDA and HDA at different temperatures and determine "phase diagrams" for the glass state; these phase diagrams varying with the compression/decompression rate used. We obtain the LDA-to-HDA and HDA-to-LDA transition pressure loci, PLDA-HDA(T) and PHDA-LDA(T), respectively. In addition, the compression-induced amorphization line, at which the low-pressure crystal (LPC) transforms to HDA, PLPC-HDA(T), is determined. As originally proposed by Poole et al. [Phys. Rev. E 48, 4605 (1993)], 10.1103/PhysRevE.48.4605 simulations suggest that the PLDA-HDA(T) and PHDA-LDA(T) loci are extensions of the LDL-to-HDL and HDL-to-LDL spinodal lines into the glass domain. Interestingly, our simulations indicate that the PLPC-HDA(T) locus is an extension, into the glass domain, of the LPC metastability limit relative to the liquid. We discuss the effects of compression/decompression rates on the behavior of the PLDA-HDA(T), PHDA-LDA(T), PLPC-HDA(T) loci. The competition between glass polyamorphism and crystallization is also addressed. At our "fast rate," crystallization can be partially suppressed and the
Glass and liquid phase diagram of a polyamorphic monatomic system.
Reisman, Shaina; Giovambattista, Nicolas
2013-02-14
We perform out-of-equilibrium molecular dynamics (MD) simulations of a monatomic system with Fermi-Jagla (FJ) pair potential interactions. This model system exhibits polyamorphism both in the liquid and glass state. The two liquids, low-density (LDL) and high-density liquid (HDL), are accessible in equilibrium MD simulations and can form two glasses, low-density (LDA) and high-density amorphous (HDA) solid, upon isobaric cooling. The FJ model exhibits many of the anomalous properties observed in water and other polyamorphic liquids and thus, it is an excellent model system to explore qualitatively the thermodynamic properties of such substances. The liquid phase behavior of the FJ model system has been previously characterized. In this work, we focus on the glass behavior of the FJ system. Specifically, we perform systematic isothermal compression and decompression simulations of LDA and HDA at different temperatures and determine "phase diagrams" for the glass state; these phase diagrams varying with the compression/decompression rate used. We obtain the LDA-to-HDA and HDA-to-LDA transition pressure loci, P(LDA-HDA)(T) and P(HDA-LDA)(T), respectively. In addition, the compression-induced amorphization line, at which the low-pressure crystal (LPC) transforms to HDA, P(LPC-HDA)(T), is determined. As originally proposed by Poole et al. [Phys. Rev. E 48, 4605 (1993)] simulations suggest that the P(LDA-HDA)(T) and P(HDA-LDA)(T) loci are extensions of the LDL-to-HDL and HDL-to-LDL spinodal lines into the glass domain. Interestingly, our simulations indicate that the P(LPC-HDA)(T) locus is an extension, into the glass domain, of the LPC metastability limit relative to the liquid. We discuss the effects of compression/decompression rates on the behavior of the P(LDA-HDA)(T), P(HDA-LDA)(T), P(LPC-HDA)(T) loci. The competition between glass polyamorphism and crystallization is also addressed. At our "fast rate," crystallization can be partially suppressed and the glass
QCD Phase Diagram and the Constant Mass Approximation
NASA Astrophysics Data System (ADS)
Ahmad, A.; Ayala, A.; Bashir, A.; Gutiérrez, E.; Raya, A.
2015-11-01
Dynamical generation of quark masses in the infrared region of QCD plays an important role to understand the peculiar nature of the physics of hadrons. As it is known, the solution of QCD gap equation for the quark mass function is flat for low momentum, but smoothly evolves to the perturbative behavior at high momentum. In this work, we use an effective truncation of QCD gap equation valid up to 1 GeV, and implement it at finite temperature and chemical potential to understand the QCD phase diagram for chiral symmetry breaking-chiral symmetry restoration, and confinement-deconfinement phase transitions from the Schwinger-Dysin equations point of view. Our effective kernel contains a gluon dressing function with two light quark flavors Nf = 2, with current quark mass 0.0035 GeV. An effective coupling, adjusted to reproduce the behavior of the chiral condensate at finite T complements our truncation. We find the critical end point of the phase diagram located at the temperature TE = 0.1245 GeV and the baryonic chemical potential μEB = 0.211 GeV.
Surface phase diagram for Cr_2O_3(0001)
NASA Astrophysics Data System (ADS)
Wang, Xiao-Gang; Smith, John R.
2004-03-01
Surface phases of Cr_2O3 (0001) as a function of ambient oxygen pressure and temperature were computed by ab initio density-functional theory for a solid surface^1. The surface can be (1×1) or (√3×√3) Cr-terminated, (1×1) O-terminated, and (1×1) or (√3×√3) (O=Cr)-terminated. This is the first theory of the chromyl (O=Cr) termination. The terminations critically depend on the environment, i.e., on the temperature and on the ambient oxygen partial pressure. The first-principles phase diagram is compared with a substantial number of experimental observations of surface phases. 1. Xiao-Gang Wang and John R. Smith, Phys. Rev. B 68, 201402(R) (2003).
Edge states and phase diagram for graphene under polarized light
Wang, Yi -Xiang; Li, Fuxiang
2016-03-22
In this paper, we investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with several different topological phases, is presented in the parameter space spanned by the driving frequency and light strength. We find that the high-Chern number behavior is very common in the driven system. While the one-photon resonance can create the chiral edge states in the π-gap, the two-photon resonance will induce the counter-propagating edge modes in the zero-energy gap. When the driving light strength is strong, themore » number and even the chirality of the edge states may change in the π-gap. The robustness of the edge states to disorder potential is also examined. We close by discussing the feasibility of experimental proposals.« less
Edge states and phase diagram for graphene under polarized light
NASA Astrophysics Data System (ADS)
Wang, Yi-Xiang; Li, Fuxiang
2016-07-01
In this work, we investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with several different topological phases, is presented in the parameter space spanned by the driving frequency and light strength. We find that the high-Chern number behavior is very common in the driven system. While the one-photon resonance can create the chiral edge states in the π-gap, the two-photon resonance will induce the counter-propagating edge modes in the zero-energy gap. When the driving light strength is strong, the number and even the chirality of the edge states may change in the π-gap. The robustness of the edge states to disorder potential is also examined. We close by discussing the feasibility of experimental proposals.
The High Field Phase Diagram of (2) Perchlorate Tetramethyltetraselenafulvalene
NASA Astrophysics Data System (ADS)
McKernan, Steffen Keleher
1995-11-01
We have established the magnetic phase diagram of (TMTSF)_2ClO_4 to fields of 30 tesla at temperatures above 0.5 K. The phase diagram is derived from a wealth of data amassed on six physical parameters, rho_ {xx}, rho_{yy }, rho_{zz} , rho_{xy}, S_{xx} (thermopower) and magnetization. The cascade of field induced spin density waves produced by fields along the crystalline c-axis and known to exist below 8 T, saturates to a maximum transition temperature of 5.5 K at approximately 15 T. This second order phase boundary persists at 5.5 K to 30 T. Wholly contained within this upper phase boundary, there is a newly discovered first order phase line which begins in an apparent critical point at 3.5 K and 22 T. This lower phase boundary continues at constant temperature to ~26 T, where it begins to decrease in temperature, falling below our measurement range at approximately 27 T. The previously reported high field reentrance to the normal state, is not found. (TMTSF)_2ClO_4 is formed by stacking the planar tetramethyltetraselenafulvalene (TMTSF) molecules along the crystalline a-axis. These stacks are separated along the c-axis by the perchlorate anions. At 24 K, the pyramidal anions order with wave vector (0, 1over 2, 0), thus distinguishing alternate chains and giving rise to two distinct Fermi surfaces. The high field spin density wave states are tentatively interpreted in terms of separate, weakly coupled transitions on these Fermi surfaces.
Invariants in the Yukawa system's thermodynamic phase diagram
Veldhorst, Arno A. Schrøder, Thomas B.; Dyre, Jeppe C.
2015-07-15
This paper shows that several known properties of the Yukawa system can be derived from the isomorph theory, which applies to any system that has strong correlations between its virial and potential-energy equilibrium fluctuations. Such “Roskilde-simple” systems have a simplified thermodynamic phase diagram deriving from the fact that they have curves (isomorphs) along which structure and dynamics in reduced units are invariant to a good approximation. We show that the Yukawa system has strong virial potential-energy correlations and identify its isomorphs by two different methods. One method, the so-called direct isomorph check, identifies isomorphs numerically from jumps of relatively small density changes (here 10%). The second method identifies isomorphs analytically from the pair potential. The curves obtained by the two methods are close to each other; these curves are confirmed to be isomorphs by demonstrating the invariance of the radial distribution function, the static structure factor, the mean-square displacement as a function of time, and the incoherent intermediate scattering function. Since the melting line is predicted to be an isomorph, the theory provides a derivation of a known approximate analytical expression for this line in the temperature-density phase diagram. The paper's results give the first demonstration that the isomorph theory can be applied to systems like dense colloidal suspensions and strongly coupled dusty plasmas.
Invariants in the Yukawa system's thermodynamic phase diagram
NASA Astrophysics Data System (ADS)
Veldhorst, Arno A.; Schrøder, Thomas B.; Dyre, Jeppe C.
2015-07-01
This paper shows that several known properties of the Yukawa system can be derived from the isomorph theory, which applies to any system that has strong correlations between its virial and potential-energy equilibrium fluctuations. Such "Roskilde-simple" systems have a simplified thermodynamic phase diagram deriving from the fact that they have curves (isomorphs) along which structure and dynamics in reduced units are invariant to a good approximation. We show that the Yukawa system has strong virial potential-energy correlations and identify its isomorphs by two different methods. One method, the so-called direct isomorph check, identifies isomorphs numerically from jumps of relatively small density changes (here 10%). The second method identifies isomorphs analytically from the pair potential. The curves obtained by the two methods are close to each other; these curves are confirmed to be isomorphs by demonstrating the invariance of the radial distribution function, the static structure factor, the mean-square displacement as a function of time, and the incoherent intermediate scattering function. Since the melting line is predicted to be an isomorph, the theory provides a derivation of a known approximate analytical expression for this line in the temperature-density phase diagram. The paper's results give the first demonstration that the isomorph theory can be applied to systems like dense colloidal suspensions and strongly coupled dusty plasmas.
Temperature-field phase diagram of extreme magnetoresistance.
Fallah Tafti, Fazel; Gibson, Quinn; Kushwaha, Satya; Krizan, Jason W; Haldolaarachchige, Neel; Cava, Robert Joseph
2016-06-21
The recent discovery of extreme magnetoresistance (XMR) in LaSb introduced lanthanum monopnictides as a new platform to study this effect in the absence of broken inversion symmetry or protected linear band crossing. In this work, we report XMR in LaBi. Through a comparative study of magnetotransport effects in LaBi and LaSb, we construct a temperature-field phase diagram with triangular shape that illustrates how a magnetic field tunes the electronic behavior in these materials. We show that the triangular phase diagram can be generalized to other topological semimetals with different crystal structures and different chemical compositions. By comparing our experimental results to band structure calculations, we suggest that XMR in LaBi and LaSb originates from a combination of compensated electron-hole pockets and a particular orbital texture on the electron pocket. Such orbital texture is likely to be a generic feature of various topological semimetals, giving rise to their small residual resistivity at zero field and subject to strong scattering induced by a magnetic field. PMID:27274081
The phase diagram and hardness of carbon nitrides
Dong, Huafeng; Oganov, Artem R.; Zhu, Qiang; Zhu, Qiang; Qian, Guang-Rui
2015-05-06
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C_{3}N_{4} structure (P6-bar m2) is dynamically unstable, and we find the lowest-energy structure based on s-triazine unit and s-heptazine unit.
The phase diagram and hardness of carbon nitrides
Dong, Huafeng; Oganov, Artem R.; Zhu, Qiang; Qian, Guang-Rui
2015-01-01
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C3N4 structure () is dynamically unstable, and we find the lowest-energy structure based on s-triazine unit and s-heptazine unit. PMID:25943072
The phase diagram and hardness of carbon nitrides
Dong, Huafeng; Oganov, Artem R.; Zhu, Qiang; Qian, Guang-Rui
2015-05-06
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C3N4 structure (P6-bar m2) is dynamically unstable, and we find the lowest-energy structuremore » based on s-triazine unit and s-heptazine unit.« less
On the Cu-Nb Phase Diagram and Solidified Microstructures
NASA Technical Reports Server (NTRS)
Li, D.; Robinson, M. B.; Rathz, T. J.; Williams, G.
1998-01-01
Container and containerless processing was employed to determine liquidus temperatures and to examine microstructural development in the Cu-Nb system. The Cu-Nb phase diagram of an S-shaped, near-horizontal liquidus, has been confirmed by both the temperature-time profiles and resultant microstructures with only Nb dendrites in a Cu matrix, which were obtained from crucible experiments under clean conditions. However, the microstructural pathways of Cu-Nb alloys are particularly sensitive to processing variables. By the addition of oxygen impurities or rapid solidification, droplet-shaped morphology was observed for some compositions, implying occurrence of a liquid-phase separation. The effects of impurities and cooling rates are analyzed in connection with a stable and metastable liquid miscibility gap, respectively.
The Iron-Iron Carbide Phase Diagram: A Practical Guide to Some Descriptive Solid State Chemistry.
ERIC Educational Resources Information Center
Long, Gary J.; Leighly, H. P., Jr.
1982-01-01
Discusses the solid state chemistry of iron and steel in terms of the iron-iron carbide phase diagram. Suggests that this is an excellent way of introducing the phase diagram (equilibrium diagram) to undergraduate students while at the same time introducing the descriptive solid state chemistry of iron and steel. (Author/JN)
Experimental Investigation of the Cd-Pr Phase Diagram
Reichmann, Thomas L.; Effenberger, Herta S.; Ipser, Herbert
2014-01-01
The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard’s rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values. PMID:24718502
Experimental investigation of the Cd-Pr phase diagram.
Reichmann, Thomas L; Effenberger, Herta S; Ipser, Herbert
2014-01-01
The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard's rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values. PMID:24718502
Phase Diagram of Inhomogeneous Percolation with a Defect Plane
NASA Astrophysics Data System (ADS)
Iliev, G. K.; Janse van Rensburg, E. J.; Madras, N.
2015-01-01
Let be the -dimensional hypercubic lattice and let be an -dimensional sublattice, with . We consider a model of inhomogeneous bond percolation on at densities and , in which edges in are open with probability , and edges in open with probability . We generalize several classical results of (homogeneous) bond percolation to this inhomogeneous model. The phase diagram of the model is presented, and it is shown that there is a subcritical regime for and (where is the critical probability for homogeneous percolation in ), a bulk supercritical regime for , and a surface supercritical regime for and . We show that is a strictly decreasing function for , with a jump discontinuity at . We extend the Aizenman-Barsky differential inequalities for homogeneous percolation to the inhomogeneous model and use them to prove that the susceptibility is finite inside the subcritical phase. We prove that the cluster size distribution decays exponentially in the subcritical phase, and sub-exponentially in the supercritical phases. For a model of lattice animals with a defect plane, the free energy is related to functions of the inhomogeneous percolation model, and we show how the percolation transition implies a non-analyticity in the free energy of the animal model. Finally, we present simulation estimates of the critical curve.
Entanglement interaction and the phase diagram of strongly interacting matter
NASA Astrophysics Data System (ADS)
Shao, G. Y.; Tang, Z. D.; Di Toro, M.; Colonna, M.; Gao, X. Y.; Gao, N.; Zhao, Y. L.
2015-12-01
The entanglement interactions between the Polyakov loop and chiral condensate have been recently studied in the entangled Polyakov-loop Nambu-Jona-Lasinio model (EPNJL). The calculation shows that such an interaction plays an important role in the pseudocritical temperatures of deconfinement and chiral symmetry restoration. As a further study, here we construct a hadron-quark two-equation-of-state (two-EoS) model, based on the Walecka-quantum hadrodynamics and the EPNJL pictures, in order to study the equilibrium transition between hadronic and quark matter in heavy-ion collisions at finite densities and temperatures. We can explore the phase diagram of strongly interacting matter and the transition boundaries from nuclear to quark matter. We discuss the influence of the entanglement interaction on the critical point of the expected first-order phase transition in the two-EoS model. In particular, for charge asymmetric matter, we analyze the local asymmetry of the u , d quarks as a function of quark concentration in the hadron-quark mixed phase during the phase transition. We finally propose some related observables that are possibly measurable in heavy-ion collision experiments.
Extended phase diagram of the three-dimensional phase field crystal model.
Jaatinen, A; Ala-Nissila, T
2010-05-26
We determine the phase diagram of the phase field crystal model in three dimensions by using numerical free energy minimization methods. Previously published results, based on single mode approximations, have indicated that in addition to the uniform (liquid) phase, there would be regions of stability of body-centered cubic, hexagonal and stripe phases. We find that in addition to these, there are also regions of stability of face-centered cubic and hexagonal close packed structures in this model. PMID:21393705
Phase diagrams of orientational transitions in absorbing nematic liquid crystals
Zolot’ko, A. S. Ochkin, V. N.; Smayev, M. P.; Shvetsov, S. A.
2015-05-15
A theory of orientational transitions in nematic liquid crystals (NLCs), which employs the expansion of optical torques acting on the NLC director with respect to the rotation angle, has been developed for NLCs with additives of conformationally active compounds under the action of optical and low-frequency electric and magnetic fields. Phase diagrams of NLCs are constructed as a function of the intensity and polarization of the light field, the strength of low-frequency electric field, and a parameter that characterizes the feedback between the rotation of the NLC director and optical torque. Conditions for the occurrence of first- and second-order transitions are determined. The proposed theory agrees with available experimental data.
Phase diagram of hopping conduction mechanisms in polymer nanofiber network
Li, Jeng-Ting; Lu, Yu-Cheng; Jiang, Shiau-Bin; Zhong, Yuan-Liang; Yeh, Jui-Ming
2015-12-07
Network formation by nanofiber crosslinking is usually in polymer materials as application in organic semiconductor devices. Electron hopping transport mechanisms depend on polymer morphology in network. Conducting polymers morphology in a random network structure is modeled by a quasi-one-dimensional system coupled of chains or fibers. We observe the varying hopping conduction mechanisms in the polyaniline nanofibers of the random network structure. The average diameter d of the nanofibers is varied from approximately 10 to 100 nm. The different dominant hopping mechanisms including Efros-Shklovskii variable-range hopping (VRH), Mott VRH, and nearest-neighbor hopping are dependent on temperature range and d in crossover changes. The result of this study is first presented in a phase diagram of hopping conduction mechanisms based on the theories of the random network model. The hopping conduction mechanism is unlike in normal semiconductor materials.
Topological excitations and the phase diagram of the superconducting cuprates
NASA Astrophysics Data System (ADS)
Marino, Eduardo C.; Silva Neto, Marcello B.
2002-03-01
We study the destruction of long-range antiferromagnetic order in the high-Tc superconductors La2-xSrxCuO4 and YBa2Cu3O6+x, within the framework of the CP1-nonlinear sigma model coupled to Dirac fermions that describe the doped holes. Skyrmion topological defects are shown to be introduced by doping and their energy is used as an order parameter for the antiferromagnetic state. We obtain analytic expressions for the skyrmion energy as a function of doping which allow us to plot the curves TN(xc)×xc and M(x)×x, for the two compounds, in good quantitative agreement with the experimental data. We also discuss stripes formation and analyse its effects on the curves of the phase diagram.
Pressure-temperature phase diagram for the Allende meteorite
NASA Astrophysics Data System (ADS)
Agee, C. B.; Li, J.; Shannon, M. C.; Circone, S.
1995-09-01
Piston cylinder and multianvil experiments from 1 to 27 GPa have been performed on the Allende CV3 meteorite to establish a pressure-temperature phase diagram that includes major phase boundaries and the silicate-oxide-sulfide melting intervals. Olivine is the liquidus phase up to ~14 GPa, followed by garnet up to ~25 GPa. Near 26 GPa a cotectic exists where garnet and magnesiowüstite are liquidus phases. Magnesiowüstite is likely to be a lower mantle liquidus phase in both chondritic and peridotitic (see also Zhang and Herzberg, 1994) compositions. Hence element partitioning tests that neglect the role of liquidus magnesiowüstite may be incomplete for describing planetary differentiation at pressures >25 GPa. Allende shows immiscibility between (Fe,Ni)-sulfide melt and FeO-rich silicate melt. (Fe,Ni)-sulfide is the lower temperature melt phase and is present at all experimental pressures and temperatures investigated. It is concluded that a terrestrial planet with a radius of ~3000 km (maximum internal pressure of ~30 GPa), and a bulk composition of carbonaceous chondrite, will upon magmatic differentiation form an FeO-rich silicate mantle with an Fe-Ni-S core. The silicate fraction of Allende in our high-pressure experiments is too rich in FeO to be a good match for the composition of peridotite xenoliths from Earth's upper mantle. However, the major elements of a peridotite upper mantle may be derived from an Allende-like bulk Earth by a combination of lower mantle magnesiowüstite, perovskite, and sulfide fractionation and by upper mantle olivine flotation.
Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni-Sn.
Kroupa, A; Káňa, T; Buršík, J; Zemanová, A; Šob, M
2015-11-14
A method for modelling of size-dependent phase diagrams was developed by combining the semiempirical CALPHAD method and ab initio calculations of surface stresses for intermetallic phases. A novel approach was devised for the calculation of surface energy, free of systematic errors from the selection of different parameters of the software (e.g. number of the k-points) and for handling layered structures and off-stoichiometric slabs. Our approach allows the determination of complex size-dependent phase diagrams of systems with intermetallic phases, which was not possible up to now. The method was verified for the modelling of the phase diagram of the Ni-Sn system and basic comparison with rare experimental results was shown. There is reasonable agreement between the calculated and experimental results. The modelling of size-dependent phase diagrams of real systems allows the prediction of phase equilibria existing in nanosystems and possible changes in material properties. There is a need for such knowledge and the existence of reliable data for simpler systems is crucial for further application of this approach. This should motivate future experimental work. PMID:25824490
Relationship between grain/interphase boundary energies and phase diagrams
NASA Astrophysics Data System (ADS)
Hiraga, T.; Matsuzaki, T.; Tsurekawa, S.; Watanabe, T.; Kohlstedt, D. L.
2004-12-01
We have examined the relationship between the type of phase diagram and relative grain boundary to interphase boundary energy in order to answer a long-term unsolved question: Why do crystals prefer different neighbors? For minerals as well as metals and ceramics, dihedral angles formed at triple grain junctions involving two different crystalline phases (A and B) are commonly <120° . Based on the interface tension balance equation 2cos(θ /2) = γ gb/γ int (Eq. 1) -- where \\theta is dihedral angle and γ is either grain or interphase boundary energy -- a value of θ <120° indicates that the interphase boundary energy is lower than of the grain boundary energy. Grain boundary energies of metals correlate linearly with latent heat of fusion and/or melting temperature. Systems composed of two crystalline phases often have a eutectic point at a lower temperature than the melting points of pure phases; accordingly, the latent heat of fusion is lower for the two-phase system than for the individual component phases. Therefore, we predict that the interphase boundary energy is lower than that of the grain boundaries in the case of a eutectic system; however, the opposite holds for monotectic systems. We examined grain boundary versus phase boundary energies for binary systems in which one phase is Ag and the other is Fe, Co, Ni, Cu, Ge, or Si. The systems formed from Ag and any of the former three elements are monotectics, while the systems composed of Ag and any of the latter three elements are eutectics. To obtain binary polycrystalline materials, we sintered the powders of 5-10 μ m of Ag plus either Fe, Co, Ni or Cu at vacuum conditions. We also made amorphous ribbons of Ag-Si and Ag-Ge by the rapid rolling technique, which we then annealed for 10-15 h to cause crystallization and grain growth. After surface etching, we measured dihedral angles with a field emission SEM. Also, we used dihedral angle data for synthetic and natural mineral assemblages of quartz
Predicted phase diagram of boron-carbon-nitrogen
NASA Astrophysics Data System (ADS)
Zhang, Hantao; Yao, Sanxi; Widom, Michael
2016-04-01
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first-principles total energies supplemented with statistical mechanics to address finite temperatures. Thus we predict the solid-state phase diagram of boron-carbon-nitrogen (B-C-N). Owing to the large energy costs of substitution, we find that the mutual solubilities of the ultrahard materials diamond and cubic boron nitride are negligible, and the same for the quasi-two-dimensional materials graphite and hexagonal boron nitride. In contrast, we find a continuous range of solubility connecting boron carbide to boron subnitride at elevated temperatures. An electron-precise ternary compound B13CN consisting of B12 icosahedra with NBC chains is found to be stable at all temperatures up to melting. It exhibits an order-disorder transition in the orientation of NBC chains at approximately T =500 K. We also propose that the recently discovered binary B13N2 actually has composition B12.67N2 .
Stripes and phase diagram of d-p model
NASA Astrophysics Data System (ADS)
Yanagisawa, T.; Koike, S.; Yamaji, K.
2001-02-01
We study the ground state of the two-dimensional d-p model in the oxide superconductors by using the variational Monte Carlo method. We employ the Gutzwiller-projected BCS and SDW wave functions in search for possible ground states with respect to dependence on parameters included in the d-p model. Near half-filling the strong antiferromagnetic correlations exist and the SDW phase extends up to 20 percent doping. It is shown that the d-wave state is possible away from half-filling for both the hole and electron doping cases. Overall structure of the phase diagram obtained by our calculations coincides with experimental indications. The superconducting condensation energy agrees well with the experimental value obtained from specific heat and critical magnetic field measurements. A possibility of stripe phase is also examined by using the SDW wave functions with incommensurate spin structures. The distance between stripes depends on the hole concentration in the underdoped region. We show that a stability of the stripe state is dependent on the transfer parameter tpp between oxygen sites.
Equation of state and phase diagram of FeO
Fischer, Rebecca A.; Campbell, Andrew J.; Shofner, Gregory A.; Lord, Oliver T.; Dera, Przemyslaw; Prakapenka, Vitali B.
2012-04-11
Wuestite, Fe{sub 1-x}O, is an important component in the mineralogy of Earth's lower mantle and may also be a component in the core. Therefore the high pressure, high temperature behavior of FeO, including its phase diagram and equation of state, is essential knowledge for understanding the properties and evolution of Earth's deep interior. We performed X-ray diffraction measurements using a laser-heated diamond anvil cell to achieve simultaneous high pressures and temperatures. Wuestite was mixed with iron metal, which served as our pressure standard, under the assumption that negligible oxygen dissolved into the iron. Our data show a positive slope for the subsolidus phase boundary between the B1 and B8 structures, indicating that the B1 phase is stable at the P-T conditions of the lower mantle and core. We have determined the thermal equation of state of B1 FeO to 156 GPa and 3100 K, finding an isothermal bulk modulus K{sub 0} = 149.4 {+-} 1.0 GPa and its pressure derivative K'{sub 0} = 3.60 {+-} 0.4. This implies that 7.7 {+-} 1.1 wt.% oxygen is required in the outer core to match the seismologically-determined density, under the simplifying assumption of a purely Fe-O outer core.
Sub-monolayer Strontium Phase Diagram on Silicon (100)
NASA Astrophysics Data System (ADS)
Reiner, James; Garrity, Kevin; Walker, Fred; Ismail-Beigi, Sohrab; Ahn, C. H.
2008-03-01
Crystalline oxides manifest a number of important phenomena, including magnetism, ferroelectricity, superconductivity, and colossal magnetoresistance. Recently, it has become possible to integrate these materials onto a silicon platform in a fully epitaxial structure. These crystalline oxide-silicon heterostructures bring the promise of integrating the rich functionality present in crystalline oxides with modern silicon device technology. The most successful fully epitaxial oxide-silicon (100) heterostructures have been achieved through a deposition recipe that involves manipulating substrate temperature and oxygen pressure on a layer by layer basis during the deposition of an alkaline earth metal. Motivated by a desire to develop a fundamental understanding of this important transition layer between silicon and oxide, we have mapped out the phase diagram of strontium on silicon as a function of temperature and coverage. In particular, recent work on sub-monolayer strontium deposition on the silicon surface suggests the conventional picture of this structure, upon which the entire crystalline oxides on silicon framework is built, is only a low-temperature phase which plays no role in enabling epitaxial oxide growth. Instead, there is strong evidence that a different high temperature phase is the crucial template for epitaxial oxide growth on silicon.
Evaluation of the Current Status of the Combinatorial Approach for the Study of Phase Diagrams
Wong-Ng, W.
2012-01-01
This paper provides an evaluation of the effectiveness of using the high throughput combinatorial approach for preparing phase diagrams of thin film and bulk materials. Our evaluation is based primarily on examples of combinatorial phase diagrams that have been reported in the literature as well as based on our own laboratory experiments. Various factors that affect the construction of these phase diagrams are examined. Instrumentation and analytical approaches needed to improve data acquisition and data analysis are summarized. PMID:26900530
Phase diagram of the half-filled ionic Hubbard model
NASA Astrophysics Data System (ADS)
Bag, Soumen; Garg, Arti; Krishnamurthy, H. R.
2015-06-01
We study the phase diagram of the ionic Hubbard model (IHM) at half filling on a Bethe lattice of infinite connectivity using dynamical mean-field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The physics of the IHM is governed by the competition between the staggered ionic potential Δ and the on-site Hubbard U . We find that for a finite Δ and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold U =UA F via a first-order phase transition. For U smaller than UA F the system is a correlated band insulator. Both methods show a clear evidence for a quantum transition to a half-metal (HM) phase just after the AFM order is turned on, followed by the formation of an AFM insulator on further increasing U . We show that the results obtained within both methods have good qualitative and quantitative consistency in the intermediate-to-strong-coupling regime at zero temperature as well as at finite temperature. On increasing the temperature, the AFM order is lost via a first-order phase transition at a transition temperature TA F(U ,Δ ) [or, equivalently, on decreasing U below UA F(T ,Δ ) ], within both methods, for weak to intermediate values of U /t . In the strongly correlated regime, where the effective low-energy Hamiltonian is the Heisenberg model, IPT is unable to capture the thermal (Neel) transition from the AFM phase to the paramagnetic phase, but the CTQMC does. At a finite temperature T , DMFT +CTQMC shows a second phase transition (not seen within DMFT +IPT ) on increasing U beyond UA F. At UN>UA F , when the Neel temperature TN for the effective Heisenberg model becomes lower than T , the AFM order is lost via a second-order transition. For U ≫Δ , TN˜t2/U (1 -x2) , where x =2 Δ /U and thus TN increases with increase in Δ /U . In the three-dimensional parameter space of (U /t ,T /t ,andΔ /t ) , as T increases, the surface of first
Phase Diagrams and Electronic Structure of II-VI Alloys
NASA Astrophysics Data System (ADS)
de Gironcoli, Stefano
1998-03-01
Among II-VI wide-gap semiconductor solid solutions, Zn_xMg_1-xS_ySe_1-y alloy is the most studied for its potential applications in the blue-green light-emitter technology. In spite of this enormous technological interest little is known about its fundamental thermodynamical and structural properties. In this work the structural and thermodynamical properties of the Zn_xMg_1-xS_ySe_1-y solid solutions are determined by a combination of the computational alchemy (S. de Gironcoli, P. Giannozzi, and S. Baroni, Phys. Rev. Lett. 66), 2116 (1991); N. Marzari, S. de Gironcoli, and S. Baroni, Phys. Rev. Lett. 72, 4001 (1994). and the cluster expansion (S.-H. Wei, L. G. Ferreira, and A. Zunger, Phys. Rev. B 41), 8240 (1990). methods with Monte Carlo simulations. We determine the phase diagram of the alloy and show that the system is completely mixible at the tipical growth temperatures and phase separates at lower temperatures into two or three phases. The homogeneous phase is characterized by a large amount of short-range order occurring among first-nearest neighbors. Electronic-structure calculations, performed extending the special quasi-random structures approach (A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65), 353 (1990). to the quaternary alloy case, indicate that the energy gap of the alloy is rather sensitive to this short-range order.
Determination of QCD phase diagram from the imaginary chemical potential
NASA Astrophysics Data System (ADS)
Yuji, Sakai; Kouji, Kashiwa; Hiroaki, Kouno; Masanobu, Yahiro
2009-10-01
Lattice QCD has the well-known sign problem at real chemical potential. An approach to circumvent the problem is the analytic continuation to real chemical potential from imaginary one. We propose a new analytic continuation by using the Polyakov-loop extended Nambu--Jona-Lasinio (PNJL) model. This work is published in our papers of Phys. Rev. D77, 051901 (2008), Phys. Rev. D78, 036001 (2008), Phys. Rev. D78 076007 (2008), Phys. Rev. D 79, 076008 (2009), Phys. Rev. D 79, 096001 (2009). This talk presents the latest result of these studies. The partition function of QCD has the Roberge-Weiss (RW) periodicity in the imaginary chemical potential region. We revealed that the PNJL model has the RW periodicity. Strength parameters of the vector-type four-quark and scalar-type eight- quark interactions are determined so as to reproduce lattice data on pseudocritical temperatures of the deconfinement and chiral phase transitions in the imaginary chemical potential region. The QCD phase diagram in the real chemical potential region is predicted by the PNJL model. The critical endpoint survives, even if the vector-type four-quark interaction is taken into account.
Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers.
Blumenschein, Nicholas; Han, Daewoo; Steckl, Andrew J
2015-01-01
Magnetic beads with ~1.9 µm average diameter were used to transport microliter volumes of liquids between contiguous liquid segments with a tube for the purpose of investigating phase change of those liquid segments. The magnetic beads were externally controlled using a magnet, allowing for the beads to bridge the air valve between the adjacent liquid segments. A hydrophobic coating was applied to the inner surface of the tube to enhance the separation between two liquid segments. The applied magnetic field formed an aggregate cluster of magnetic beads, capturing a certain liquid amount within the cluster that is referred to as carry-over volume. A fluorescent dye was added to one liquid segment, followed by a series of liquid transfers, which then changed the fluorescence intensity in the neighboring liquid segment. Based on the numerical analysis of the measured fluorescence intensity change, the carry-over volume per mass of magnetic beads has been found to be ~2 to 3 µl/mg. This small amount of liquid allowed for the use of comparatively small liquid segments of a couple hundred microliters, enhancing the feasibility of the device for a lab-in-tube approach. This technique of applying small compositional variation in a liquid volume was applied to analyzing the binary phase diagram between water and the surfactant C12E5 (pentaethylene glycol monododecyl ether), leading to quicker analysis with smaller sample volumes than conventional methods. PMID:26381055
Reinvestigation of the Cd–Gd phase diagram
Reichmann, Thomas L.; Ipser, Herbert
2014-01-01
The complete Cd–Gd equilibrium phase diagram was investigated by a combination of powder-XRD, SEM and DTA. All previously reported phases, i.e., CdGd, Cd2Gd, Cd3Gd, Cd45Gd11, Cd58Gd13, and Cd6Gd, could be confirmed. In addition, a new intermetallic compound with a stoichiometric composition corresponding to “Cd8Gd” was found to exist. It was obtained that “Cd8Gd” decomposes peritectically at 465 °C. Homogeneity ranges of all intermetallic compounds were determined at distinct temperatures. In addition, the maximum solubilities of Cd in the low- and high-temperature modifications of Gd were determined precisely as 4.6 and 22.6 at.%, respectively. All invariant reaction temperatures (with the exception of the formation of Cd58Gd13) as well as liquidus temperatures were determined, most probably, Cd58Gd13 is formed in a peritectoid reaction from Cd45Gd11 and Cd6Gd at a temperature below 700 °C. PMID:25544803
Phase diagram of the Gaussian-core model.
Prestipino, Santi; Saija, Franz; Giaquinta, Paolo V
2005-05-01
We trace with high numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable qualitative description of the thermal behavior of interpenetrable globular polymers, is known to exhibit a polymorphic fcc-bcc transition at low densities and reentrant melting at high densities. Extensive Monte Carlo simulations, carried out in conjunction with accurate calculations of the solid free energies, lead to a thermodynamic scenario that is partially modified with respect to previous knowledge. In particular, we find that: (i) the fluid-bcc-fcc triple-point temperature is about one third of the maximum freezing temperature; (ii) upon isothermal compression, the model exhibits a fluid-bcc-fcc-bcc-fluid sequence of phases in a narrow range of temperatures just above the triple point. We discuss these results in relation to the behavior of star-polymer solutions and of other softly repulsive systems. PMID:16089510
Tertiary phase diagram of cellulose, ionic liquid and organic solvent
NASA Astrophysics Data System (ADS)
Zhang, Xin; Henderson, Doug; Tyagi, Madhusudan; Mao, Yimin; Briber, Robert M.; Wang, Howard
Cellulose is the most abundant natural polymer on earth, and widely used in products from clothing to paper. Fundamental understanding of molecular solutions of cellulose is the key to realize advanced technologies beyond cellulose fibers. It has been reported that certain ionic liquid/organic solvent mixtures dissolve cellulose. In this study, the tertiary phase diagram of microcrystalline cellulose, 1-Ethyl-3-methylimidazolium acetate (EMIMAc), and dimethylformamide (DMF) mixtures has been determined using optical cloud point method and small angle neutron scattering (SANS). Data indicate that a molar ratio of EMIMAc to cellulose repeating unit equal or greater than 3 is necessary but not sufficient in forming one-phase homogeneous solutions. A miscibility gap exists in the dilute regime, where a minimum of 5 mol% of EMIM Ac in DMF is needed to form homogenous solutions. SANS show that cellulose chains adopt Gaussian-like conformation in homogenous solutions. The solutions exhibit the characteristics of upper critical solution temperature. Clustering of cellulose chains occurs at low EMIMAc/DMF or EMIMAc/cellulose ratio, or at low temperatures. The mechanism of cellulose dissolution in tertiary mixture is discussed.
Temperature-pressure phase diagram of cubic Laves phase Au2Pb
NASA Astrophysics Data System (ADS)
Chen, K. W.; Graf, D.; Besara, T.; Gallagher, A.; Kikugawa, N.; Balicas, L.; Siegrist, T.; Shekhter, A.; Baumbach, R. E.
2016-01-01
The temperature (T ) as a function of pressure (P ) phase diagram is reported for the cubic Laves phase compound Au2Pb, which was recently proposed to support linearly dispersing topological bands, together with conventional quadratic bands. At ambient pressure, Au2Pb exhibits several structural phase transitions at T1=97 K , T2=51 K , and T3=40 K with superconductivity below Tc=1.2 K . Applied pressure results in a rich phase diagram where T1,T2, and T3 evolve strongly with P and a possible new phase is stabilized for P >0.64 GPa that also supports superconductivity below 1.1 K. These observations suggest that Au2Pb is an ideal system in which to investigate the relationship between structural degrees of freedom, band topology, and resulting anomalous behaviors.
Alloy Phase Diagrams for III-P Semiconductor Crystal Growth
NASA Astrophysics Data System (ADS)
Gennett, Adam
and error experimentation to determine said condition would be time consuming and costly. To reduce the amount of experimentation that must be done equilibrium phase diagram are constructed using the CALPHAD method. Calculations are performed using Gibbs free energy minimization software commercially available from Thermo-Calc Software, Inc., and databases containing thermochemical data on binary III-V material systems. Diagrams were calculated for temperatures between 530 °C and 1475 °C, thus providing coverage of the entire temperature range where both a segregated liquid and solid phase exist and liquid phase solution growth is possible. Data from these phase diagrams were used to establish conditions of temperature and melt composition for growth of any solid composition of GaxIn1-xP, as well as theoretical Scheil solidification profiles for various starting charge compositions. Additionally, equilibrium phase data was used to create models for rates at which the depleted phosphide components (GaP and InP) must be replenished in the melt solution in order to grow bulk crystals of uniform axial compositions. It was also determined from the Scheil solidification curves that it is theoretically possible for self-grading of the solid composition to occur followed by growth of a solid with uniform axial composition simply by cooling a system with sufficiently high atom fractions of phosphorus and sufficiently low atom fractions of gallium. Experiments were carried out to test conditions for growth given by the phase diagrams, as well as validate the Scheil solidification profiles and the possibility of compositional grading to high-GaP compositions through feed of GaP. Growth of different GaxIn1-xP compositions from this melt and compositional grading toward high-GaP compositions was demonstrated to feasible. In addition, the extent of the solubility of GaP and InP as well as their low diffusion rates in InSb was demonstrated. Finally, high sensitivity of the solid
Zero-temperature phase diagram of Yukawa bosons
NASA Astrophysics Data System (ADS)
Osychenko, O. N.; Astrakharchik, G. E.; Mazzanti, F.; Boronat, J.
2012-06-01
We study the zero-temperature phase diagram of bosons interacting via screened Coulomb (Yukawa) potential by means of the diffusion Monte Carlo method. The Yukawa potential is used as a model interaction in the neutron matter, dusty plasmas, and charged colloids. As shown by Petrov [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.99.130407 99, 130407 (2007)], interactions between weakly bound molecules of heavy and light fermionic atoms are described by an effective Yukawa potential with a strength related to the heavy-light mass ratio M/m, which might lead to crystallization in a two-dimensional geometry if the mass ratio of heavy-light fermions exceeds a certain critical value. In the present work we do a thorough study of the quantum three-dimensional Yukawa system. For strong interactions (equivalently, large mass ratios) the system experiences several phase transitions as the density is increased, passing from gas to solid and to gas phase again. Weakly interacting Yukawa particles do not crystallize at any density. We find the minimal interaction strength at which the crystallization happens. In terms of the two-component fermionic system, this strength corresponds to a heavy-light mass ratio of M/m˜180, so that it is impossible to realize the gas-crystal transition in a conventional bulk system. For the Yukawa model of fermionic mixtures we also analyze the possibility of building molecular systems with very large effective mass ratios by confining the heavy component to a sufficiently deep optical lattice. We show how the effective mass of the heavy component can be made arbitrarily large by increasing the lattice depth, thus leading to a tunable effective mass ratio that can be used to realize a molecular superlattice.
Phase stability in nanoscale material systems: extension from bulk phase diagrams.
Bajaj, Saurabh; Haverty, Michael G; Arróyave, Raymundo; Goddard, William A; Shankar, Sadasivan
2015-06-01
Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed "nano-CALPHAD") is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions. PMID:25965301
Liquid-vapor phase diagram of metals using EAM potential
NASA Astrophysics Data System (ADS)
Bhattacharya, Chandrani
2013-02-01
Pair-wise additive potentials are not adequate to describe the properties of metallic systems since many body effects are completely ignored in that approximation. In this regard, the embedded atom method is more appropriate because, in addition to the pair interaction, the total energy includes an embedding energy which is the energy required to add an impurity atom to the host electron fluid. Thus EAM takes into account the many body effects to some extent. We use the Cai and Ye's EAM potential to predict the liquid vapor phase diagram and critical constants of Aluminum and Copper within a perturbation theory approach. In this method, free energy of a fluid molecule, trapped in a cage formed by its nearest neighbors, is expanded about a hard sphere reference system. The first order correction term is calculated in terms of the zero temperature isotherm of the solid obtained using the EAM potential. Higher order correction terms are added to account for the deviation of the behavior of the real fluid from the reference hard sphere fluid.
Condensation phase diagrams for lipid-coated perfluorobutane microbubbles.
Mountford, Paul A; Sirsi, Shashank R; Borden, Mark A
2014-06-01
The goal of this study was to explore the thermodynamic conditions necessary to condense aqueous suspensions of lipid-coated gas-filled microbubbles into metastable liquid-filled nanodrops as well as the physicochemical mechanisms involved with this process. Individual perfluorobutane microbubbles and their lipid shells were observed as they were pressurized at 34.5 kPa s(-1) in a microscopic viewing chamber maintained at temperatures ranging from 5 to 75 °C. The microbubbles contracted under pressure, ultimately leading to either full dissolution or microbubble-to-nanodrop condensation. Temperature-pressure phase diagrams conveying condensation and stability transitions were constructed for microbubbles coated with saturated diacylphosphatidylcholine lipids of varying acyl chain length (C16 to C24). The onset of full dissolution was shifted to higher temperatures with the use of longer acyl chain lipids or supersaturated media. Longer chain lipid shells resisted both dissolution of the gas core and mechanical compression through a pronounced wrinkle-to-fold collapse transition. Interestingly, the lipid shell also provided a mechanical resistance to condensation, shifting the vapor-to-liquid transition to higher pressures than for bulk perfluorobutane. This result indicated that the lipid shell can provide a negative apparent surface tension under compression. Overall, the results of this study will aid in the design and formulation of vaporizable fluorocarbon nanodrops for various applications, such as diagnostic ultrasound imaging, targeted drug delivery, and thermal ablation. PMID:24824162
A phase diagram for fluid-driven sediment trasport
NASA Astrophysics Data System (ADS)
Clark, Abe
When a fluid flows laterally over a granular bed, grains may be transported with the flow. This process shapes much of the natural world. The boundary between states with and without grain motion has been studied for decades. However, this boundary is not well understood, since the process whereby grains are transported involves the coupling of several complex phenomena: turbulent fluid flow near a rough boundary, Darcy flow through the pore structure of the granular bed, the yield strength of granular beds comprised of frictional grains with irregular shape, and inertial effects of grains that become entrained in the flow. In order to clarify the essential physics that governs the onset of granular motion, we study this process computationally by including only the minimal features and then adding complexities one by one. We start with a simple numerical model that includes only gravity, grain-grain interactions that are repulsive and frictionless, and a purely horizontal viscous fluid flow. By varying the fluid flow rate and the effective viscosity, we find behavior that is qualitatively consistent with a large collection of experimental data known as the Shields curve. Thus, our results suggest that the main features of this curve result from a competition between grain inertia and viscous damping. We find this phase diagram to be qualitatively insensitive to secondary effects, such as friction, irregular grain shape, and restitution losses. Funded by U.S. Army Research Office under Grant No. W911NF-14-1-0005.
Global phase diagram of a doped Kitaev-Heisenberg model
Okamoto, Satoshi
2013-01-01
The global phase diagram of a doped Kitaev-Heisenberg model is studied using an $SU(2)$ slave-boson mean-field method. Near the Kitaev limit, $p$-wave superconducting states which break the time-reversal symmetry are stabilized as reported by You {\\it et al.} [Phys. Rev. B {\\bf 86}, 085145 (2012)] irrespective of the sign of the Kitaev interaction. By further doping, a $d$-wave superconducting state appears when the Kitaev interaction is antiferromagnetic, while another $p$-wave superconducting state appears when the Kitaev interaction is ferromagnetic. This $p$-wave superconducting state does not break the time-reversal symmetry as reported by Hyart {\\it et al.} [Phys. Rev. B {\\bf 85}, 140510 (2012)], and such a superconducting state also appears when the antiferromagnetic Kitaev interaction and the ferromagnetic Heisenberg interaction compete. This work, thus, demonstrates the clear difference between the antiferromagnetic Kitaev model and the ferromagnetic Kitaev model when carriers are doped while these models are equivalent in the undoped limit, and how novel superconducting states emerge when the Kitaev interaction and the Heisenberg interaction compete.
Ground-state phase diagram of the quantum Rabi model
NASA Astrophysics Data System (ADS)
Ying, Zu-Jian; Liu, Maoxin; Luo, Hong-Gang; Lin, Hai-Qing; You, J. Q.
2015-11-01
The Rabi model plays a fundamental role in understanding light-matter interaction. It reduces to the Jaynes-Cummings model via the rotating-wave approximation, which is applicable only to the cases of near resonance and weak coupling. However, recent experimental breakthroughs in upgrading light-matter coupling order require understanding the physics of the full quantum Rabi model (QRM). Despite the fact that its integrability and energy spectra have been exactly obtained, the challenge to formulate an exact wave function in a general case still hinders physical exploration of the QRM. Here we unveil a ground-state phase diagram of the QRM, consisting of a quadpolaron and a bipolaron as well as their changeover in the weak-, strong-, and intermediate-coupling regimes, respectively. An unexpected overweighted antipolaron is revealed in the quadpolaron state, and a hidden scaling behavior relevant to symmetry breaking is found in the bipolaron state. An experimentally accessible parameter is proposed to test these states, which might provide novel insights into the nature of the light-matter interaction for all regimes of the coupling strengths.
NASA Astrophysics Data System (ADS)
Gvozdikova, M. V.; Ziman, T.; Zhitomirsky, M. E.
2016-07-01
Motivated by the complex phase diagram of MnWO4, we investigate the competition between anisotropy, magnetic field, and helicity for the anisotropic next-nearest-neighbor Heisenberg model. Apart from two competing exchanges, which favor a spiral magnetic structure, the model features the biaxial single-ion anisotropy. The model is treated in the real-space mean-field approximation and the phase diagram containing various incommensurate and commensurate states is obtained for different field orientations. We discuss the similarities and differences of the theoretical phase diagram and the experimental diagram of MnWO4.
Percolation phase diagrams for multi-phase models built on the overlapping sphere model
NASA Astrophysics Data System (ADS)
Garboczi, E. J.
2016-01-01
The overlapping sphere (OS) percolation model gives a two-phase microstructure (matrix plus inclusions) that is useful for testing composite material ideas and other applications, as well as serving as a paradigm of overlapping object percolation and phase transitions. Real materials often have more than two phases, so it is of interest to extend the applicability of the OS model. A flexible variant of the OS model can be constructed by randomly assigning the spheres different phase labels, according to a uniform probability distribution, as they are inserted one by one into the matrix. The resulting three or more phase models can have different amounts of percolating and non-percolating phases, depending on the volume fraction of each phase and the total OS volume fraction. A three-dimensional digital image approach is used to approximately map out the percolation phase diagram of such models, explicitly up to four phases (one matrix plus three spherical inclusion phases) and implicitly for N > 4 phases. For the three phase model, it was found that a single OS sub-phase has a percolation threshold that ranges from about a volume fraction of 0.16, when the matrix volume fraction is about 0.01, to about 0.30, at a matrix volume fraction of about 0.7. The approximate analytical dependence of this sub-phase percolation threshold on the defining model parameters serves to guide the building of the percolation phase diagram for the N-phase model, and is used to determine the maximum value of N(N = 6) at which all N phases can be simultaneously percolated.
One-Component Pressure-Temperature Phase Diagrams in the Presence of Air
ERIC Educational Resources Information Center
Andrade-Gamboa, Julio; Martire, Daniel O.; Donati, Edgardo R.
2010-01-01
One-component phase diagrams are good approximations to predict pressure-temperature ("P-T") behavior of a substance in the presence of air, provided air pressure is not much higher than the vapor pressure. However, at any air pressure, and from the conceptual point of view, the use of a traditional "P-T" phase diagram is not strictly correct. In…
Boron under Pressure: Phase Diagram and Novel High-Pressure Phase
NASA Astrophysics Data System (ADS)
Oganov, Artem R.
Boron has a unique chemistry, responsible for remarkable complexities even in the pure element. I review some of the history of the discovery of this element, and recent surprises found in boron under pressure. I discuss the recent discovery of a new high-pressure phase, ?-B28, consisting of icosahedral B12 clusters and B2 pairs in a NaCl-type arrangement: (B2)δ+(B12)δ-, and displaying a significant charge transfer δ ~ 0.48. Boron is the only light element, for which the phase diagram has become clear only in the last couple of years, and this phase diagram is discussed here among other recent findings.
Ab initio molecular crystal structures, spectra, and phase diagrams.
Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni
2014-09-16
Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling
Preliminary Phase Diagram for the Richardton H-Chondrite
NASA Astrophysics Data System (ADS)
Danielson, L. R.
2001-12-01
The earliest history of the accreting Earth involved the removal of metallic liquids to the core and segregation of silicates into a layered Earth. One hypothesis for core formation is that descending metallic liquids equilibrated with silicate liquids in the deep mantle. Of current interest is the possibility that a primordial magma ocean may have acted as a host for both silicate and metallic liquid segregation. The silicate liquid composition may have changed by processes such as crystal settling or flotation during accretion as the planet increased in size. If these were equilibrium processes, a P-T phase diagram of representative accretion material could be used to constrain the chemical evolution of the Earth by identifying silicate minerals and liquidus phases present at elevated pressures and temperatures (Agee, 1990; Agee et al., 1995). Experiments were carried out in a "Walker-type" 6-8 multi-anvil device in a 1100 ton press. Pressures from 5 to 11 GPa, at temperatures from 1050 to 2100 ° C, have been investigated using an 8 mm TEL assembly with a LaCrO3 furnace and either MgO or graphite capsules. Experiment durations were from 4 to 31 minutes. We chose the Richardton H-chondrite as starting material because it is a reasonable representation of the bulk Earth. An ongoing problem with these experiments is containment of the liquids within the MgO capsules. Additionally, the MgO capsule reacts with the silicate liquids, elevating the MgO content of the silicate melt and reducing the FeO content. Experiments conducted in graphite capsules do not have a containment problem. Phases present were tentatively identified using EDS spectroscopy. In the investigated P-T range, run products contain olivine of intermediate composition, low- and high-Ca pyroxene, and small amounts of garnet in subsolidus experiments. Runs conducted at 1700 ° C contain silicate liquid, olivine, and low Ca pyroxene at 6 GPa, but silicate liquid, olivine, low and high Ca pyroxene at 9
Scaling analysis and application: Phase diagram of magnetic nanorings and elliptical nanoparticles
Zhang Wen; Singh, Rohit; Bray-Ali, Noah; Haas, Stephan
2008-04-01
The magnetic properties of single-domain nanoparticles with different geometric shapes, crystalline anisotropies, and lattice structures are investigated. A recently proposed scaling approach is shown to be universal and in agreement with dimensional analysis coupled with the assumption of incomplete self-similarity. It is used to obtain phase diagrams of magnetic nanoparticles featuring three competing configurations: in-plane ferromagnetism, out-of-plane ferromagnetism, and vortex formation. The influence of the vortex core on the scaling behavior and phase diagram is analyzed. Three-dimensional phase diagrams are obtained for cylindrical nanorings depending on their height and outer and inner radii. The triple points in these phase diagrams are shown to be in a linear relationship with the inner radius of the ring. Elliptically shaped magnetic nanoparticles are also studied. A new parametrization for double vortex configurations is proposed, and regions in the phase diagram where the double vortex is a stable ground state are identified.
NASA Technical Reports Server (NTRS)
Gupta, H.; Morral, J. E.; Nowotny, H.
1986-01-01
A procedure is introduced which can be used to draw isothermal sections from a multicomponent phase diagram in a matter of minutes, regardless of the diagram complexity. In the proposed method, the zero phase fraction (ZPF) lines are drawn separately for all phases existing in the system; by overlapping these ZPF lines, the desired section is obtained. Two examples - with five components and eight components - are given to illustrate the method. Regarding the second example, it is noted that although the final diagram may be altered to create discontinuities in slope at intersection points, the diagram remains unchanged from a topological standpoint. Thus, the overlapping ZPF lines supply all the information needed to construct complex diagrams. Even if many more phases and components are involved, the final diagram can be drawn with equal facility.
A novel explanation of a low-profile mechanism for unsaturated polyester resins using phase diagrams
Suspene, L.; Fourquier, D.; Yang, Y.S. )
1990-04-01
A novel explanation for the mechanism of low profile additives in unsaturated polyester resins by using a concept of a phase diagram was proposed. According to the ternary phase diagrams for the systems of styrene-unsaturated polyester prepolymer-additives (e.g., polyvinyl acetate, polyurethane), the phenomenon of phase separation was explained. Furthermore, the final morphology of cured resins was correlated to the phase diagram. Microscopic observations showed the morphology was controlled by the phase separation. TEM results also clearly showed that the microvoids were formed in the low profile phase, separated from the resin phase, instead of being in the interfacial region as previously reported. It was concluded that a well controlled phase diagram can lead to a shrinkage-controlled low profile system.
Uncertainties on the CP phase α due to Penguin diagrams
NASA Astrophysics Data System (ADS)
Aleksan, R.; Buccella, F.; Le Yaouanc, A.; Oliver, L.; Pène, O.; Raynal, J.-C.
1995-02-01
A major problem in the determination of the the CP angle α, that should be measured through modes of the type B d, overlineBd → ππ, … , is the uncertainty coming from Penguin diagrams. We consider the different ground state modes ππ, πϱ, ϱϱ, and, assuming the FSI phases to be negligible, we investigate the amount of uncertainty coming from Penguins that can be parametrized by a dilution factor D and an angle shift Δα. The parameter D is either 1 or very close to 1 in all these modes, and it can be measured independently, up to a sign ambiguity, by the t dependence. Assuming factorization, we show that Δα is much smaller for the modes ϱπ and ϱϱ than for ππ, and we plot their allowed region as a function of α itself. Moreover, we show that most of the modes contribute to the asymmetry with the same sign, and define for their sum an effective Deff and an effective Δαeff, an average of Δα for the different modes. It turns out that Deff is of the order of 0.9, Δαeff is between 5% and 10% and, relative to ππ, the statistical gain for the sum is of about a factor 10. Finally, we compute the ratios {Kπ}/{ππ}, … that test the strength of the Penguins and depend on the CP angles, as emphasized by Silva and Wolfenstein and by Deandrea et al.
Phase stability in nanoscale material systems: extension from bulk phase diagrams
NASA Astrophysics Data System (ADS)
Bajaj, Saurabh; Haverty, Michael G.; Arróyave, Raymundo; Goddard Frsc, William A., III; Shankar, Sadasivan
2015-05-01
Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions.Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by
Phase diagrams properties of the mixed traffic flow on a crossroad
NASA Astrophysics Data System (ADS)
Li, Qi-Lang; Wang, Bing-Hong; Liu, Mu-Ren
2010-11-01
Based on the Ishibashi and Fukui crossroad traffic flow model [Y. Ishibashi and M. Fukui. J. Phys. Soc. Japan. 70 (2001) 2793], mixed traffic flow (i.e., the fast and slow vehicles with different maximum velocities are mixed) is investigated in this work. According to the numerical simulation results and the principle for constructing the phase diagram, phase diagrams for mixed traffic flow are constructed. It is noted that the topology of these phase diagrams is similar to that of phase diagrams for homogeneous vehicles (which refers to slow vehicles only). From the phase diagrams, it is evident that mixed traffic flow is influenced by the mixing rate f (fraction of slow and fast vehicles) in regions II and V, but not in other regions. Although a mixture of fast and slow vehicles is introduced in the crossroad traffic flow model, the separation between phases in the phase diagrams remains linear. For a given q (the vehicle density on the northbound road), one flow plateau appears in regions IIx or IVy, while two maximum flow plateaus appear in region V in each of the phase diagrams. The maximum flow values in region V reflect the maximum traffic capacity for the traffic system as defined in this work. Since mixed traffic flow is a common phenomenon in real traffic, this work may offer help in real traffic simulations and traffic management.
Magnetic phase diagram of superantiferromagnetic TbCu₂ nanoparticles.
Echevarria-Bonet, C; Rojas, D P; Espeso, J I; Rodríguez Fernández, J; de la Fuente Rodríguez, M; Fernández Barquín, L; Rodríguez Fernández, L; Gorria, P; Blanco, J A; Fdez-Gubieda, M L; Bauer, E; Damay, F
2015-12-16
The structural state and static and dynamic magnetic properties of TbCu2 nanoparticles are reported to be produced by mechanical milling under inert atmosphere. The randomly dispersed nanoparticles as detected by TEM retain the bulk symmetry with an orthorhombic Imma lattice and Tb and Cu in the 4e and 8h positions, respectively. Rietveld refinements confirm that the milling produces a controlled reduction of particle sizes reaching ≃6 nm and an increase of the microstrain up to ≃0.6%. The electrical resistivity indicates a metallic behavior and the presence of a magnetic contribution to the electronic scattering which decreases with milling times. The dc-susceptibility shows a reduction of the Néel transition (from 49 K to 43 K) and a progressive increase of a peak (from 9 K to 15 K) in the zero-field-cooled magnetization with size reduction. The exchange anisotropy is very weak (a bias field of ≃30 Oe) and is due to the presence of a disordered (thin) shell coupled to the antiferromagnetic core. The dynamic susceptibility evidences a critical slowing down in the spin-disordered state for the lowest temperature peak associated with a spin glass-like freezing with a tendency of zv and β exponents to increase when the size becomes 6 nm (zv ≃ 6.6 and β ≃ 0.85). A Rietveld analysis of the neutron diffraction patterns 1.8 ≤ T ≤ 60 K, including the magnetic structure determination, reveals that there is a reduction of the expected moment (≃80%), which must be connected to the presence of the disordered particle shell. The core magnetic structure retains the bulk antiferromagnetic arrangement. The overall interpretation is based on a superantiferromagnetic behavior which at low temperatures coexists with a canting of surface moments and a mismatch of the antiferromagnetic sublattices of the nanoparticles. We propose a novel magnetic phase diagram where changes are provoked by a combination of the decrease of size and the increase of microstrain
Phase diagram and polarization of stable phases of (Ga1- x In x )2O3
NASA Astrophysics Data System (ADS)
Maccioni, Maria Barbara; Fiorentini, Vincenzo
2016-04-01
The full phase diagram of (Ga1- x In x )2O3 is obtained theoretically. The phases competing for the ground state are monoclinic β (low x), hexagonal (x ˜ 0.5), and bixbyite (large x). Three disconnected mixing regions interlace with two distinct phase-separation regions, and at x ˜ 0.5, the coexistence of hexagonal and β alloys with phase-separated binary components is expected. We also explore the permanent polarization of the phases, but none of them are polar. On the other hand, we find that ɛ-Ga2O3, which was stabilized in recent experiments, is pyroelectric with a large polarization and piezoelectric coupling, and could be used to produce high-density electron gases at interfaces.
C.A.D. representation of ternary and quaternary phase diagrams
NASA Technical Reports Server (NTRS)
Delao, James D.
1986-01-01
This work is concerned with the utilization of C.A.D. solid-modeling software for the computer representation of three-dimensional phase diagrams. The work was undertaken in two parts. First, the C.A.D. software (I-DEAS, by Structural Dynamics Research Corp.) was integrated with a variety of auxiliary Fortran 77 and I-DEAS language programs which were written specifically for the purpose of phase diagram representation. The capabilities of the resulting suite of software for three-dimensional phase diagram representation were developed and illustrated by the construction, display and manipulation of solid-model phase diagrams for a hypothetical quaternary eutectic system. The results of this work are discussed in some detail in the attached publication ('Solid-modeling: a C.A.D. Alternative for Three-dimensional Phase Diagram Representation'). Such a technique is of general applicability, having utility in both research and education. Secondly, using the C.A.D. technique, data from the literature (gleaned from some 70 separate publications), which represent experimentally determined phase boundaries, were combined to form solid-model representations of the CMS2-M2S-S ternary space diagram and the CMS2-CAS2-M2S-S quaternary liquidus projection (where C=CaO, M=MgO, A=Al2O3, and S=SiO2). These diagrams were utilized in a concurrent study of solidification in the CMAS system.
The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene
Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin
2016-01-01
Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties. PMID:27609305
The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene.
Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin
2016-01-01
Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties. PMID:27609305
A composite phase diagram of structure H hydrates using Schreinemakers' geometric approach
Mehta, A.P.; Makogon, T.Y.; Burruss, R.C.; Wendlandt, R.F.; Sloan, E.D.
1996-01-01
A composite phase diagram is presented for Structure H (sH) clathrate hydrates. In this work, we derived the reactions occurring among the various phases along each four-phase (Ice/Liquid water, liquid hydrocarbon, vapor, and hydrate) equilibrium line. A powerful method (though seldom used in chemical engineering) for multicomponent equilibria developed by Schreinemakers is applied to determine the relative location of all quadruple (four-phase) lines emanating from three quintuple (five-phase) points. Experimental evidence validating the approximate phase diagram is also provided. The use of Schreinemakers' rules for the development of the phase diagram is novel for hydrates, but these rules may be extended to resolve the phase space of other more complex systems commonly encountered in chemical engineering.
Phase diagram of van der Waals-like phase separation in a driven granular gas.
Khain, Evgeniy; Meerson, Baruch; Sasorov, Pavel V
2004-11-01
Equations of granular hydrostatics are used to compute the phase diagram of the recently discovered van der Waals-like phase separation in a driven granular gas. The model two-dimensional system consists of smooth hard disks in a rectangular box, colliding inelastically with each other and driven by a "thermal" wall at zero gravity. The spinodal line and the critical point of the phase separation are determined. Close to the critical point, the spinodal and binodal (coexistence) lines are determined analytically. Effects of the finite size of the confining box in the direction parallel to the thermal wall are investigated. These include suppression of the phase separation by heat conduction in the lateral direction and a change from supercritical to subcritical bifurcation. PMID:15600606
Selle, J E
1992-06-26
Attempts were made to apply the Kaufman method of calculating binary phase diagrams to the calculation of binary phase diagrams between the rare earths, actinides, and the refractory transition metals. Difficulties were encountered in applying the method to the rare earths and actinides, and modifications were necessary to provide accurate representation of known diagrams. To calculate the interaction parameters for rare earth-rare earth diagrams, it was necessary to use the atomic volumes for each of the phases: liquid, body-centered cubic, hexagonal close-packed, and face-centered cubic. Determination of the atomic volumes of each of these phases for each element is discussed in detail. In some cases, empirical means were necessary. Results are presented on the calculation of rare earth-rare earth, rare earth-actinide, and actinide-actinide diagrams. For rare earth-refractory transition metal diagrams and actinide-refractory transition metal diagrams, empirical means were required to develop values for the enthalpy of vaporization for rare earth elements and values for the constant (C) required when intermediate phases are present. Results of using the values determined for each element are presented.
ERIC Educational Resources Information Center
Xu, Xinhua; Wang, Xiaogang; Wu, Meifen
2014-01-01
The determination of the solid-liquid phase diagram of a binary system is always used as an experiment in the undergraduate physical chemistry laboratory courses. However, most phase diagrams investigated in the lab are simple eutectic ones, despite the fact that complex binary solid-liquid phase diagrams are more common. In this article, the…
de Almeida, Rodrigo F. M.; Fedorov, Aleksandre; Prieto, Manuel
2003-01-01
The ternary system palmitoylsphingomyelin (PSM)/palmitoyloleoylphosphatidylcholine (POPC)/cholesterol is used to model lipid rafts. The phase behavior of the three binary systems PSM/POPC, PSM/cholesterol, and POPC/cholesterol is first experimentally determined. Phase coexistence boundaries are then determined for ternary mixtures at room temperature (23°C) and the ternary phase diagram at that temperature is obtained. From the diagram at 23°C and the binary phase diagrams, a reasonable expectation is drawn for the ternary phase diagram at 37°C. Several photophysical methodologies are employed that do not involve detergent extraction, in addition to literature data (e.g., differential scanning calorimetry) and thermodynamic rules. For the ternary phase diagrams, some tie-lines are calculated, including the one that contains the PSM/POPC/ cholesterol 1:1:1 mixture, which is often used in model raft studies. The diagrams here described are used to rationalize literature results, some of them apparently discrepant, and to discuss lipid rafts within the framework of liquid-ordered/liquid-disordered phase coexistence. PMID:14507704
Water Mediated Interactions and the Protein Folding Phase Diagram in the Temperature-Pressure Plane.
Sirovetz, Brian J; Schafer, Nicholas P; Wolynes, Peter G
2015-08-27
The temperature-pressure behavior of two proteins, ubiquitin and λ-repressor, is explored using a realistically coarse-grained physicochemical model, the associative memory, water mediated, structure and energy model (AWSEM). The phase diagram across the temperature-pressure plane is obtained by perturbing the water mediated interactions in the Hamiltonian systematically. The phase diagrams calculated with direct simulations along with an extended bridge sampling estimator show the main features found experimentally, including both cold- and pressure-denaturation. The denatured ensembles in different parts of the phase diagram are characterized and found to be structurally distinct. The protein energy landscape is found to be funneled throughout the phase diagram, but modest changes in the entropy and free energy of the water are found to drive both cold and pressure induced denaturation. PMID:26102155
A Closer Look at Phase Diagrams for the General Chemistry Course
NASA Astrophysics Data System (ADS)
Gramsch, Stephen A.
2000-06-01
Recent research in the area of high-pressure geophysics has led to the discovery of extremely rich phase behavior in many important chemical systems at elevated pressures and temperatures and has yielded new insights into the electronic factors that govern interactions between atoms in all phases of matter. Consequently, the information provided by the high-pressure phase diagrams of some simple systems can provide a useful extension to the traditional discussion of phase diagrams in the general chemistry course. At the same time, it can prepare students for a more illuminating presentation of the concept of equilibrium than is possible through the discussion of gas phase, acid-base, and solubility product equilibria alone. The high-pressure phase diagrams of CO2, H2O, H2, and Fe all contain interesting and unexpected features that can be utilized to clarify and amplify the discussion of phase behavior and help to illustrate the surprising effects of pressure on chemical systems.
Tunable phase diagram and vortex pinning in a superconductor-ferromagnet bilayer
NASA Astrophysics Data System (ADS)
Zhu, L. Y.; Cieplak, Marta Z.; Chien, C. L.
2010-08-01
We have observed the evolution of phase diagram and vortex pinning using a single ferromagnet/superconductor bilayer of [Co/Pt]8/Nb through a special demagnetization procedure. It induces a continuous and reversible change in the domain width with equal positive/negative domains enabling the observation of the predicted tunable phase diagram. The tunable domain pattern also systematically affects vortex pinning. We have determined the dependence of the activation energy of vortex pinning on domain width, temperature, and magnetic field.
The QCD Phase Diagram: Large Nc, Quarkyonic Matter and the Triple Point
McLerran L.
2010-01-31
I discuss the phase diagram of QCD in the large N_c limit. Quarkyonic Matter is described. The properties of QCD matter as measured in the abundance of produced particles are shown to be consistent with this phase diagram. A possible triple point of Hadronic Mater, Deconfined Matter and Quarkyonic matter is shown to explain various behaviors of ratios of particles abundances seen in CERN fixed target experiments.
NASA Astrophysics Data System (ADS)
Dani, I.; Tahiri, N.; Ez-Zahraouy, H.; Benyoussef, A.
2016-08-01
In this paper we study, using mean field theory (MFT), the effect of the anisotropic Dzyaloshinskii-Moriya (DM) interaction on the phase diagrams of the spin-half Ashkin-Teller model on hypercubic lattice. Different new phase diagrams are found by varying the anisotropy of DM interaction. The multicritical behavior is studied as a function of four-spin interaction coefficient J4 /J1 and for two fixed values of spin interaction coefficient J2 /J1.
Han, Xu; Liu, Yang; Critser, John K.
2010-01-01
Characterization of the thermodynamic properties of multi-solute aqueous solutions is of critical importance for biological and biochemical research. For example, the phase diagrams of aqueous systems, containing salts, saccharides, and plasma membrane permeating solutes, are indispensible in the field of cryobiology and pharmacology. However, only a few ternary phase diagrams are currently available for these systems. In this study, an auto-sampler differential scanning calorimeter (DSC) was used to determine the quaternary phase diagram of the water-ethylene glycol-sucrose-NaCl system. To improve the accuracy of melting point measurement, a “mass redemption” method was also applied for the DSC technique. Base on the analyses of these experimental data, a comparison was made between the two practical approaches to generate phase diagrams of multi-solute solutions from those of single-solute solutions: the summation of cubic polynomial melting point equations versus the use of osmotic virial equations with cross coefficients. The calculated values of the model standard deviations suggested that both methods are satisfactory for characterizing this quaternary system. PMID:20447385
Comparison of actual vs. synthesized ternary phase diagrams for solutes of cryobiological interest.
Kleinhans, F W; Mazur, Peter
2007-04-01
Phase diagrams are of great utility in cryobiology, especially, those consisting of a cryoprotective agent (CPA) dissolved in a physiological salt solution. These ternary phase diagrams consist of plots of the freezing points of increasing concentrations of solutions of cryoprotective agents (CPA) plus NaCl. Because they are time-consuming to generate, ternary diagrams are only available for a small number of CPAs. We wanted to determine whether accurate ternary phase diagrams could be synthesized by adding together the freezing point depressions of binary solutions of CPA/water and NaCl/water which match the corresponding solute molality concentrations in the ternary solution. We begin with a low concentration of a solution of CPA+salt of given R (CPA/salt) weight ratio. Ice formation in that solution is mimicked by withdrawing water from it which increases the concentrations of both the CPA and the NaCl. We compute the individual solute concentrations, determine their freezing points from published binary phase diagrams, and sum the freezing points. These yield the synthesized ternary phase diagram for a solution of given R. They were compared with published experimental ternary phase diagrams for glycerol, dimethyl sulfoxide (DMSO), sucrose, and ethylene glycol (EG) plus NaCl in water. For the first three, the synthesized and experimental phase diagrams agreed closely, with some divergence occurring as wt% concentrations exceeded 30% for DMSO and 55% for glycerol, and sucrose. However, in the case of EG there were substantial differences over nearly the entire range of concentrations which we attribute to systematic errors in the experimental EG data. New experimental EG work will be required to resolve this issue. PMID:17350609
Comparison of actual vs synthesized ternary phase diagrams for solutes of cryobiological interest☆
Kleinhans, F.W.; Mazur, Peter
2009-01-01
Phase diagrams are of great utility in cryobiology, especially those consisting of a cryoprotective agent (CPA) dissolved in a physiological salt solution. These ternary phase diagrams consist of plots of the freezing points of increasing concentrations of solutions of cryoprotective agents (CPA) plus NaCl. Because they are time-consuming to generate, ternary diagrams are only available for a small number of CPA's. We wanted to determine whether accurate ternary phase diagrams could be synthesized by adding together the freezing point depressions of binary solutions of CPA/water and NaCl/water which match the corresponding solute molality concentrations in the ternary solution. We begin with a low concentration of a solution of CPA + salt of given R (CPA/salt) weight ratio. Ice formation in that solution is mimicked by withdrawing water from it which increases the concentrations of both the CPA and the NaCl. We compute the individual solute concentrations, determine their freezing points from published binary phase diagrams, and sum the freezing points. These yield the synthesized ternary phase diagram for a solution of given R. They were compared with published experimental ternary phase diagrams for glycerol, dimethyl sulfoxide (DMSO), sucrose, and ethylene glycol (EG) plus NaCl in water. For the first three, the synthesized and experimental phase diagrams agreed closely, with some divergence occurring as wt % concentrations exceeded 30% for DMSO and 55% for glycerol and sucrose. However, in the case of EG there were substantial differences over nearly the entire range of concentrations which we attribute to systematic errors in the experimental EG data. New experimental EG work will be required to resolve this issue. PMID:17350609
Pressure-temperature phase transition diagram for wheat starch.
Douzals, J P; Perrier-Cornet, J M; Coquille, J C; Gervais, P
2001-02-01
Wheat starch suspensions in water (5% dry matter) were subjected to various pressures (0.1-600 MPa) and temperatures (-20 to 96 degrees C) for 15 min. The gelatinization rate was measured after treatment by using microscopic measurements of the loss of birefringence of the granules. This method was previously calibrated by differential scanning calorimetry. Curves of isogelatinization were found to be quite similar to a pressure-temperature (P-T) diagram of unfolding proteins. Results were first analyzed by considering the thermodynamic aspects related to the dT/dP curve shifts. On the basis of equations already shown for proteins, the P-T gelatinization diagram of wheat starch would show different kinds of thermal contributions, suggesting endothermic, athermic, or exothermic melting reactions. Second, as a practical consequence, these previous P-T areas corresponded to specific gelatinization conditions as confirmed by hydration evaluation measured by starch swelling index. Depending on the pressure-temperature conditions, gelatinization would involve hydration. Lowering the pressure and temperature resulted in a complete gelatinization with less hydration in comparison with a thermal treatment at atmospheric pressure. A hydration model based on an energetic approach was proposed. PMID:11262043
Phase diagram of chiral quark matter: From weakly to strongly coupled Fulde-Ferrell phase
Sedrakian, Armen; Rischke, Dirk H.
2009-10-01
We calculate the phase diagram of two-flavor quark matter within the Nambu-Jona-Lasinio (NJL) model in the temperature-flavor asymmetry plane in the case where there are three competing phases: the homogeneous Bardeen-Cooper-Schrieffer (BCS) phase, the unpaired phase, and a phase with broken spatial symmetry, which is here taken to be the counterpart of the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) phase in condensed matter physics. The system belongs to the universality class of paramagnetic-ferromagnetic-helical systems, and therefore contains a tricritical Lifshitz point in its phase diagram, where the momentum scale characterizing the breaking of translational invariance has a critical exponent of 1/2 to leading order. Upon varying the coupling constant of the theory we find that in weak coupling, the FFLO phase is favored at arbitrary flavor asymmetries for sufficiently low temperatures; at intermediate coupling its occupancy domain is shifted towards larger asymmetries. Strong coupling features a new regime of an inhomogeneous FF state, which we identify with a current-carrying Bose-Einstein condensate of tightly bound up and down quarks. The temperature and asymmetry dependence of the gap function is studied. It is shown that the anomalous temperature dependence of the gap in the homogeneous, flavor-asymmetric phase is transformed into a normal dependence (self-similar to the BCS phase) at arbitrary coupling, once the FF phase is allowed for. We analyze the occupation numbers and the Cooper-pair wave function and show that when the condensate momentum is orthogonal to the particle momentum the minority component contains a blocking region (breach) around the Fermi sphere in the weak-coupling limit, which engulfs more low-momentum modes as the coupling is increased, and eventually leads to a topological change in strong coupling, where the minority Fermi sphere contains either two occupied strips or an empty sphere. For nonorthogonal momenta, the blocking
Pressure-temperature phase diagram for a tin modified lead zirconate titanate ceramic.
Grubbs, Robert K.; DiAntonio, Christopher Brian; Yang, Pin; Roesler, Alexander William; Montgomery, Stephen Tedford; Moore, Roger Howard
2010-06-01
Structural phase transformations between ferroelectric (FE), antiferroelectric (AFE), and paraelectric (FE) phases are frequently observed in the zirconia-rich phase region on the lead zirconate-titanate (PZT) phase diagram. Since the free energy difference among these phases is small, phase transformation can be easily induced by temperature, pressure and electric field. These induced transformation characteristics have been used for many practical applications. This study focuses on a hydrostatic pressure induced FE-to-AFE phase transformation in a tin modified PZT ceramic (PSZT). The relative phase stability between FE and AFE phases is determined by the dielectric permittivity measurement as a function of temperature from -60 C to 125 C. A pressure-temperature phase diagram for the PSZT system will be presented.
Thermodynamic modeling of the UO2-ThO2 phase diagram
NASA Astrophysics Data System (ADS)
Kim, Jinwon; Kim, Sung S.
2016-02-01
The phase diagram in the UO2-ThO2 system has been assessed by thermodynamic modeling with existing data from the literature. The subregular solution model was used to represent the Gibbs free energies of the liquid and the solid phases. By considering the liquidus, solidus and miscibility gap data, the interaction parameters of the liquid and the solid phases were optimized through a multiple linear regression method. A consistent set of interaction parameters were derived for describing the miscibility gap as well as the liquidus/solidus. The phase diagram calculated in the present work is in good agreement with experimental data in the literature.
The phase diagram of solid hydrogen at high pressure: A challenge for first principles calculations
NASA Astrophysics Data System (ADS)
Azadi, Sam; Foulkes, Matthew
2015-03-01
We present comprehensive results for the high-pressure phase diagram of solid hydrogen. We focus on the energetically most favorable molecular and atomic crystal structures. To obtain the ground-state static enthalpy and phase diagram, we use semi-local and hybrid density functional theory (DFT) as well as diffusion quantum Monte Carlo (DMC) methods. The closure of the band gap with increasing pressure is investigated utilizing quasi-particle many-body calculations within the GW approximation. The dynamical phase diagram is calculated by adding proton zero-point energies (ZPE) to static enthalpies. Density functional perturbation theory is employed to calculate the proton ZPE and the infra-red and Raman spectra. Our results clearly demonstrate the failure of DFT-based methods to provide an accurate static phase diagram, especially when comparing insulating and metallic phases. Our dynamical phase diagram obtained using fully many-body DMC calculations shows that the molecular-to-atomic phase transition happens at the experimentally accessible pressure of 374 GPa. We claim that going beyond mean-field schemes to obtain derivatives of the total energy and optimize crystal structures at the many-body level is crucial. This work was supported by the UK engineering and physics science research council under Grant EP/I030190/1, and made use of computing facilities provided by HECTOR, and by the Imperial College London high performance computing centre.
Phase diagram of the three-dimensional axial next-nearest-neighbor Ising model
NASA Astrophysics Data System (ADS)
Gendiar, A.; Nishino, T.
2005-01-01
The three-dimensional axial next-nearest-neighbor Ising model is studied by a modified tensor product variational approach. A global phase diagram is constructed with numerous commensurate and incommensurate magnetic phases. The devil’s stairs behavior for the model is confirmed. The wavelength of the spin modulated phases increases to infinity at the boundary with the ferromagnetic phase. Widths of the commensurate phases are considerably narrower than those calculated by mean-field approximations.
Phase diagram of softly repulsive systems: the Gaussian and inverse-power-law potentials.
Prestipino, Santi; Saija, Franz; Giaquinta, Paolo V
2005-10-01
We redraw, using state-of-the-art methods for free-energy calculations, the phase diagrams of two reference models for the liquid state: the Gaussian and inverse-power-law repulsive potentials. Notwithstanding the different behaviors of the two potentials for vanishing interparticle distances, their thermodynamic properties are similar in a range of densities and temperatures, being ruled by the competition between the body-centered-cubic (bcc) and face-centered-cubic (fcc) crystalline structures and the fluid phase. We confirm the existence of a reentrant bcc phase in the phase diagram of the Gaussian-core model, just above the triple point. We also trace the bcc-fcc coexistence line of the inverse-power-law model as a function of the power exponent n and relate the common features in the phase diagrams of such systems to the softness degree of the interaction. PMID:16238377
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
NASA Astrophysics Data System (ADS)
Azadi, Sam; Cohen, R. E.
2016-08-01
We studied the low-pressure (0-10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P21/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P21/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.
Effects of aspect ratio on the phase diagram of spheroidal particles
NASA Astrophysics Data System (ADS)
Kutlu, Songul; Haaga, Jason; Rickman, Jeffrey; Gunton, James
Ellipsoidal particles occur in both colloidal and protein science. Models of protein phase transitions based on interacting spheroidal particles can often be more realistic than those based on spherical molecules. One of the interesting questions is how the aspect ratio of spheroidal particles affects the phase diagram. Some results have been obtained in an earlier study by Odriozola (J. Chem. Phys. 136:134505 (2012)). In this poster we present results for the phase diagram of hard spheroids interacting via a quasi-square-well potential, for different aspect ratios. These results are obtained from Monte Carlo simulations using the replica exchange method. We find that the phase diagram, including the crystal phase transition, is sensitive to the choice of aspect ratio. G. Harold and Leila Y. Mathers Foundation.
Unabridged phase diagram for single-phased FeSe(x)Te(1-x) thin films.
Zhuang, Jincheng; Yeoh, Wai Kong; Cui, Xiangyuan; Xu, Xun; Du, Yi; Shi, Zhixiang; Ringer, Simon P; Wang, Xiaolin; Dou, Shi Xue
2014-01-01
A complete phase diagram and its corresponding physical properties are essential prerequisites to understand the underlying mechanism of iron-based superconductivity. For the structurally simplest 11 (FeSeTe) system, earlier attempts using bulk samples have not been able to do so due to the fabrication difficulties. Here, thin FeSe(x)Te(1-x) films with the Se content covering the full range (0 ≤ x ≤ 1) were fabricated by using pulsed laser deposition method. Crystal structure analysis shows that all films retain the tetragonal structure in room temperature. Significantly, the highest superconducting transition temperature (T(C) = 20 K) occurs in the newly discovered domain, i.e., 0.6 ≤ x ≤ 0.8. The single-phased superconducting dome for the full Se doping range is the first of its kind in iron chalcogenide superconductors. Our results present a new avenue to explore novel physics as well as to optimize superconductors. PMID:25449669
Unabridged phase diagram for single-phased FeSexTe1-x thin films
Zhuang, Jincheng; Yeoh, Wai Kong; Cui, Xiangyuan; Xu, Xun; Du, Yi; Shi, Zhixiang; Ringer, Simon P.; Wang, Xiaolin; Dou, Shi Xue
2014-01-01
A complete phase diagram and its corresponding physical properties are essential prerequisites to understand the underlying mechanism of iron-based superconductivity. For the structurally simplest 11 (FeSeTe) system, earlier attempts using bulk samples have not been able to do so due to the fabrication difficulties. Here, thin FeSexTe1-x films with the Se content covering the full range (0 ≤ x ≤ 1) were fabricated by using pulsed laser deposition method. Crystal structure analysis shows that all films retain the tetragonal structure in room temperature. Significantly, the highest superconducting transition temperature (TC = 20 K) occurs in the newly discovered domain, i.e., 0.6 ≤ x ≤ 0.8. The single-phased superconducting dome for the full Se doping range is the first of its kind in iron chalcogenide superconductors. Our results present a new avenue to explore novel physics as well as to optimize superconductors. PMID:25449669
Zero and finite temperature phase diagram of the spinless fermion model in infinite dimensions
NASA Astrophysics Data System (ADS)
Uhrig, G. S.; Vlaming, R.
The phase diagram of the model of spinless fermions with repulsive nearest neighbour interaction is calculated analytically on a hypercubic lattice in infinite dimensions (d ). In spite of its simplicity the model displays a rich phase diagram depending on the doping , the interaction U and the temperature T. The system can be in the homogeneous phase (HOM), the nonsegregated AB charge density wave (AB-CDW), the AB phase separation region (PS-AB/HOM; coexistence of AB-CDW and HOM), the incommensurate phase (IP) or the IP phase separation region (PS-AB/IP; coexistence of AB-CDW and IP). We identify three important values of the interaction UIPL = 0.572 < UIPH = 1.914 < UIP/PS = 4.212 which distinguish four intervals of U. These imply four different types of phase diagrams. In all the three phase diagrams with U below UIP/PS the IP appears. We propose a new general ansatz for the order parameter of this phase. A competition between the IP, the PS-AB/IP and the PS-AB/HOM is found. The relevance of our findings for the phase scenario of the Hubbard model is shown.
Reexamining the phase diagram of the Gay-Berne fluid
NASA Astrophysics Data System (ADS)
de Miguel, Enrique
This work reexamines and updates earlier investigations on the phase behaviour of the Gay- Berne liquid crystal model, concentrating on the effect of varying temperature. Constant volume and constant pressure Monte Carlo simulations are combined for systems consisting of N = 500 molecules along different isotherms over the reduced temperature range 0.60 Ř T Ř1.25. As in previous simulation studies of the model, the study identifies nematic and smectic B phases on compressing the isotropic fluid, the particular phase sequence depending on temperature. The nematic phase is found to be stable with respect to the isotropic phase for reduced temperatures T ≥0.75. In the temperature range 0.75 Ř T Ř1.25, the phase boundaries of the isotropic-nematic transition are obtained by computing the Helmholtz free energy of both phases from thermodynamic integration. From the simulation data, the relative volume change at the isotropic-nematic transition is about 2%, and this value appears to be rather insensitive to changes in temperature. On compressing the nematic phase, the Gay-Berne fluid undergoes a strong first-order transition to the smectic B phase. This transition is studied by using constant pressure simulation, and the coexistence properties are estimated from the limits of mechanical stability of the nematic phase. Larger relative volume changes are found at the transition than those suggested by previous studies, with typical values increasing up to 10.5% as the temperature is decreased. The results are consistent with the existence of strong coupling between nematic and smectic order parameters. For temperatures T Ř0.70 the nematic phase is no longer stable, and the phase sequence isotropic-smectic B is observed. Therefore, the Gay-Berne model exhibits an isotropic- nematic-smectic B triple point. Extrapolating the present simulation data, this triple point is located approximately at reduced temperature P INB ≈1.825. T INB ≈0.70 and reduced pressure
Miscibility Phase Diagrams of Giant Vesicles Containing Sphingomyelin
NASA Astrophysics Data System (ADS)
Veatch, Sarah L.; Keller, Sarah L.
2005-04-01
Saturated sphingomyelin (SM) lipids are implicated in lipid rafts in cell plasma membranes. Here we use fluorescence microscopy to observe coexisting liquid domains in vesicles containing SM, an unsaturated phosphatidylcholine lipid (either DOPC or POPC), and cholesterol. We note similar phase behavior in a model membrane mixture without SM (DOPC/DPPC/Chol), but find no micron-scale liquid domains in membranes of POPC/PSM/Chol. We delineate the onset of solid phases below the miscibility transition temperature, and detail indirect evidence for a three-phase coexistence of one solid and two liquid phases.
The phase diagram GdF{sub 3}-LuF{sub 3}
Ranieri, I.M. Baldochi, S.L. Klimm, D.
2008-05-15
The phase diagram gadolinium fluoride-lutetium fluoride was determined by differential scanning calorimetry (DSC) and X-ray powder diffraction analysis. Both pure components undergo a reversible first order transformation to a high temperature phase. The mutual solubility of both components is unlimited in the orthorhombic room temperature phase. The maximum solubility of Lu in the high temperature phase of GdF{sub 3} (tysonite type) is about 20% and the maximum solubility of Gd in LuF{sub 3} ({alpha}-YF{sub 3} type) is about 40%. Intermediate compositions of the low temperature phase decompose upon heating in a peritectoid reaction to a mixture of both high temperature phases. - The phase diagram GdF{sub 3}-LuF{sub 3}, {alpha}, {beta} mean high-T phase or low-T phase, respectively.
NASA Astrophysics Data System (ADS)
Pixley, J. H.; Yu, Rong; Si, Qimiao
2014-10-01
Considerable recent theoretical and experimental effort has been devoted to the study of quantum criticality and novel phases of antiferromagnetic heavy-fermion metals. In particular, quantum phase transitions have been discovered in heavy-fermion compounds with geometrical frustration. These developments have motivated us to study the competition between the Ruderman-Kittel-Kasuya-Yosida and Kondo interactions on the Shastry-Sutherland lattice. We determine the zero-temperature phase diagram as a function of magnetic frustration and Kondo coupling within a slave-fermion approach. Pertinent phases include the valence bond solid and heavy Fermi liquid. In the presence of antiferromagnetic order, our zero-temperature phase diagram is remarkably similar to the global phase diagram proposed earlier based on general grounds. We discuss the implications of our results for the experiments on Yb2Pt2Pb and related compounds.
The phase diagram of high-pressure superionic ice.
Sun, Jiming; Clark, Bryan K; Torquato, Salvatore; Car, Roberto
2015-01-01
Superionic ice is a special group of ice phases at high temperature and pressure, which may exist in ice-rich planets and exoplanets. In superionic ice liquid hydrogen coexists with a crystalline oxygen sublattice. At high pressures, the properties of superionic ice are largely unknown. Here we report evidence that from 280 GPa to 1.3 TPa, there are several competing phases within the close-packed oxygen sublattice. At even higher pressure, the close-packed structure of the oxygen sublattice becomes unstable to a new unusual superionic phase in which the oxygen sublattice takes the P2(1)/c symmetry. We also discover that higher pressure phases have lower transition temperatures. The diffusive hydrogen in the P2(1)/c superionic phase shows strong anisotropic behaviour and forms a quasi-two-dimensional liquid. The ionic conductivity changes abruptly in the solid to close-packed superionic phase transition, but continuously in the solid to P2(1)/c superionic phase transition. PMID:26315260
The phase diagram of high-pressure superionic ice
Sun, Jiming; Clark, Bryan K.; Torquato, Salvatore; Car, Roberto
2015-01-01
Superionic ice is a special group of ice phases at high temperature and pressure, which may exist in ice-rich planets and exoplanets. In superionic ice liquid hydrogen coexists with a crystalline oxygen sublattice. At high pressures, the properties of superionic ice are largely unknown. Here we report evidence that from 280 GPa to 1.3 TPa, there are several competing phases within the close-packed oxygen sublattice. At even higher pressure, the close-packed structure of the oxygen sublattice becomes unstable to a new unusual superionic phase in which the oxygen sublattice takes the P21/c symmetry. We also discover that higher pressure phases have lower transition temperatures. The diffusive hydrogen in the P21/c superionic phase shows strong anisotropic behaviour and forms a quasi-two-dimensional liquid. The ionic conductivity changes abruptly in the solid to close-packed superionic phase transition, but continuously in the solid to P21/c superionic phase transition. PMID:26315260
Phase diagrams for the adsorption of monomers with non-additive interactions
NASA Astrophysics Data System (ADS)
Pinto, O. A.; Ramirez-Pastor, A. J.; Nieto, F.
2016-09-01
In several experimental systems phase diagrams coverage-temperature show a strong asymmetry. This behavior can be reproduced by including non-additive lateral interactions. In this work a Monte Carlo study on the canonical assembly of the criticality of monomer adsorption with non-additive interactions is presented. Traditional pairwise energies were replaced by other more general ones where the lateral interaction between two ad-atoms depends on the coverage at first sphere of coordination. This kind of energies includes multibody interactions like three-body interactions and four-body interactions, etc. These energies induce the formation of several non-additive ordered structures. Finite size scaling method was used to classify the order of phase transition of each non-additive phase. On the other hand, the corresponding phase diagrams are formed naturally, in which case the diagrams show strong asymmetries.
Phase diagram of carbon-oxygen plasma mixtures in white dwarf stars
NASA Astrophysics Data System (ADS)
Schneider, A. S.; Horowitz, C. J.; Hughto, J.; Berry, D. K.
2012-12-01
The liquid-solid phase-diagram of dense carbon-oxygen plasma mixtures found in white dwarf stars interiors is determined from molecular dynamics (MD) simulations. Our MD simulations consist of boxes with 55296 ions with different carbon to oxygen ratios. Finite size effects are estimated comparing the new MD simulations results to previous smaller simulations. We use bond angle metric to identify whether an ion is in the solid, liquid or interface and study non-equilibrium effects by obtaining the diffusion coefficients in the different phases. Our phase diagram agrees with predictions from Medin and Cumming obtained by an independent method.
The Use of Computer Graphics to Teach Thermodynamic Phase Diagrams.
ERIC Educational Resources Information Center
Naik, Chandrashekhar D.; And Others
1985-01-01
Describes an interactive graphics package which illustrates the phase behavior of binary mixtures. The package has been successfully used with graduate and undergraduate students in the chemical engineering curriculum at Cornell University. Features contributing to this success are noted. (JN)
Quarkyonic Matter and the Phase Diagram of QCD
McLerran,L.
2008-05-15
Quarkyonic matter is a new phase of QCD at finite temperature and density which is distinct from the confined and de-confined phases. Its existence is unambiguously argued in the large numbers of colors limit, N{sub c} {yields} {infinity}, of QCD. Hints of its existence for QCD, N{sub c} = 3, are shown in lattice Monte-Carlo data and in heavy ion experiments.
Phase diagram of the Kondo lattice model with a superlattice potential
NASA Astrophysics Data System (ADS)
Silva-Valencia, J.; Franco, R.; Figueira, M. S.
2016-02-01
We study the ground state of a Kondo lattice model where the free carries undergo a superlattice potential. Using the density matrix renormalization group method, we establish that the model exhibits a ferromagnetic phase and spiral phase whose boundaries in the phase diagram depend on the depth of the potential. Also, we observed that the spiral to ferromagnetic quantum phase transition can be tuned by changing the local coupling or the superlattice strength.
Short-range order and phase diagram of a three-dimensional granular superconductor
Fazio, R.; Giaquinta, G.
1986-10-01
The phase diagram of a three-dimensional granular superconductor is explored by calculation of the charge-charge correlation function in the Oguchi approximation. A charge-fluctuation--dominated regime is found, not previously accounted for into the literature. The relevance of phase and/or charge fluctuations is discussed.
QCD Phase Diagram at Finite Baryon and Isospin Chemical Potentials
Sasaki, T.; Sakai, Y.; Yahiro, M.; Kouno, H.
2011-10-21
The phase structure of two-flavor QCD is explored for finite temperature T and finite baryon- and isospin-chemical potentials, {mu}{sub B} and {mu}{sub I}, by using the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model. The PNJL model with the scalar-type eight-quark interaction can reproduce lattice QCD data in the {mu}{sub I}-T plane at {mu}{sub B} = 0. In the {mu}{sub I}-{mu}{sub B}-T space, the critical endpoint of the chiral phase transition in the {mu}{sub B}-T plane at {mu}{sub I} = 0 moves to the tricritical point of the pion-superfluidity phase transition in the {mu}{sub I}-T plane at {mu}{sub B} = 0 as {mu}{sub I} increases.
Phase diagram of power law and Lennard-Jones systems: Crystal phases
Travesset, Alex
2014-10-28
An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed.
Quantum Hall States and Phase Diagram of Bilayer Graphene
NASA Astrophysics Data System (ADS)
Jia, Junji
2013-03-01
The quantum Hall states of bilayer graphene for filling factor ν from 0 to 4 are investigated using lowest Landau level approximation. A critical line in the E⊥B plane for both the ν = 0 and 1 case is found. This line separates the (partially) spin polarized and (partially) layer polarized phases in the ν = 0 (1) case. The gaps for all ν are found to scale linearly with B. The existence of phase separation line, the linearity of the gaps, and the hierarchy for gaps of different ν agree well with experiments.
Phase diagram of quantum critical system via local convertibility of ground state
Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng
2016-01-01
We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models. PMID:27381284
Phase diagram of quantum critical system via local convertibility of ground state
NASA Astrophysics Data System (ADS)
Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng
2016-07-01
We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models.
Phase diagram of quantum critical system via local convertibility of ground state.
Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng
2016-01-01
We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models. PMID:27381284
Quarkyonic Matter and the Revised Phase Diagram of QCD
McLerran,L.
2009-03-30
At high baryon number density, it has been proposed that a new phase of QCD matter controlsthe physics. This matter is confining but can have densities much larger than 3QCD. Its existenceis argued from large Nc approximations, and model computations. It is approximately chirallysymmetric.
Magnetic structures in the magnetic phase diagram of Ho2RhIn8
NASA Astrophysics Data System (ADS)
Čermák, Petr; Prokeš, Karel; Ouladdiaf, Bachir; Boehm, Martin; Kratochvílová, Marie; Javorský, Pavel
2015-04-01
The magnetic phase diagram of the tetragonal Ho2RhIn8 compound has similar features to many related systems, revealing a zero magnetic field AF1 and a field-induced AF2 phases. Details of the magnetic order in the AF2 phase were not reported yet for any of the related compounds. In addition, only the Ho2RhIn8 phase diagram contains a small region of the incommensurate zero-field AF3 phase. We have performed a number of neutron diffraction experiments on single crystals of Ho2RhIn8 using several diffractometers including experiments in both horizontal and vertical magnetic fields up to 4 T. We present details of the magnetic structures in all magnetic phases of the rich phase diagram of Ho2RhIn8 . The Ho magnetic moments point along the tetragonal c axis in every phase. The ground-state AF1 phase is characterized by propagation vector k =(1 /2 ,0 ,0 ) . The more complex ferrimagnetic AF2 phase is described by four propagation vectors k0=(0 ,0 ,0 ) ,k1=(1 /2 ,0 ,0 ) ,k2=(0 ,1 /2 ,1 /2 ) ,k3=(1 /2 ,1 /2 ,1 /2 ) . The magnetic structure in the AF3 phase is incommensurate with kA F 3=(0.5 ,δ ,0 ) . Our results are consistent with theoretical calculations based on crystal field theory.
Phase diagram of dynamical twisted-mass Wilson fermions at finite isospin chemical potential
NASA Astrophysics Data System (ADS)
Janssen, Oliver; Kieburg, Mario; Splittorff, K.; Verbaarschot, Jacobus J. M.; Zafeiropoulos, Savvas
2016-05-01
We consider the phase diagram of twisted-mass Wilson fermions of two-flavor QCD in the parameter space of the quark mass, the isospin chemical potential, the twist angle and the lattice spacing. This work extends earlier studies in the continuum and those at zero chemical potential. We evaluate the phase diagram as well as the spectrum of the (pseudo-)Goldstone bosons using the chiral Lagrangian for twisted-mass Wilson fermions at nonzero isospin chemical potential. The phases are obtained from a mean field analysis. At zero twist angle we find that already an infinitesimal isospin chemical potential destroys the Aoki phase. The reason is that in this phase we have massless Goldstone bosons with a nonzero isospin charge. At finite twist angle, only two different phases are present—one phase which is continuously connected to the Bose condensed phase at nonzero chemical potential, and another phase which is continuously connected to the normal phase. For either zero or maximal twist, the phase diagram is more complicated, as the saddle-point equations allow for more solutions.
Stability of metal/GaAs-lnterfaces: A phase diagram survey
NASA Astrophysics Data System (ADS)
Schmid-Fetzer, Rainer
1988-03-01
Calculated phase diagrams of ternary Ga-As-metal systems for the metals Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Re, Os, Rh, Ir, Ni, Pd, Pt, Cu, Ag and Au are presented. The predictive calculations are based on the following simplifications: Ternary phases and solid solubilities are disregarded and the Gibbs energy of formation of binary compounds is estimated by the enthalpy of formation and calculated from Miedema’s model. The predicted diagrams agree surprisingly well with experimental data and they may be useful for the many cases where data are lacking or fragmentary. The phase diagrams and the thermodynamic data are shown to be a powerful tool for the understanding of interface reactions of metallic contacts to GaAs and hence for the development of improved contact materials.
The phase diagram of a directed polymer in random media with p-spin ferromagnetic interactions
NASA Astrophysics Data System (ADS)
Wedagedera, J. R.
2011-01-01
We consider a directed polymer model with an additive p-spin (p>2) ferromagnetic term in the Hamiltonian. We give a rigorous proof for the specific free energy and derive the phase diagram. This model was proposed previously, and a detailed proof was given in the case p = 2, while the main result was only stated for p > 2. We give a detailed proof of the main result and show the behavior of the model as p → ∞ by constructing the phase diagram also in this case. These results are important in many applications, for instance, in telecommunication and immunology. Our major finding is that in the phase diagram for p > 2, a new transition curve (absent for p = 2) emerges between the paramagnetic region and the so-called mixed region and that the ferromagnetic region diminishes as p → ∞.
Computational phase diagrams of noble gas hydrates under pressure.
Teeratchanan, Pattanasak; Hermann, Andreas
2015-10-21
We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-Ih, ice-Ic, ice-II, and C0 interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C0 water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C0 hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems. PMID:26493915
QCD phase diagram at finite baryon and isospin chemical potentials
Sasaki, Takahiro; Sakai, Yuji; Yahiro, Masanobu; Kouno, Hiroaki
2010-12-01
The phase structure of two-flavor QCD is explored for thermal systems with finite baryon- and isospin-chemical potentials, {mu}{sub B} and {mu}{sub iso}, by using the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model. The PNJL model with the scalar-type eight-quark interaction can reproduce lattice QCD data at not only {mu}{sub iso}={mu}{sub B}=0, but also {mu}{sub iso}>0 and {mu}{sub B}=0. In the {mu}{sub iso}-{mu}{sub B}-T space, where T is temperature, the critical endpoint of the chiral phase transition in the {mu}{sub B}-T plane at {mu}{sub iso}=0 moves to the tricritical point of the pion-superfluidity phase transition in the {mu}{sub iso}-T plane at {mu}{sub B}=0 as {mu}{sub iso} increases. The thermodynamics at small T is controlled by {radical}({sigma}{sup 2}+{pi}{sup 2}) defined by the chiral and pion condensates, {sigma} and {pi}.
Computational phase diagrams of noble gas hydrates under pressure
NASA Astrophysics Data System (ADS)
Teeratchanan, Pattanasak; Hermann, Andreas
2015-10-01
We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-Ih, ice-Ic, ice-II, and C0 interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C0 water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C0 hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.
Computational phase diagrams of noble gas hydrates under pressure
Teeratchanan, Pattanasak Hermann, Andreas
2015-10-21
We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-I{sub h}, ice-I{sub c}, ice-II, and C{sub 0} interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C{sub 0} water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C{sub 0} hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.
Phase diagram of QCD in a magnetic field
NASA Astrophysics Data System (ADS)
Andersen, Jens O.; Naylor, William R.; Tranberg, Anders
2016-04-01
Recent advances in our understanding of the phase structure and the phase transitions of hadronic matter in strong magnetic fields B and zero quark chemical potentials μf are reviewed in detail. Many aspects of QCD are described using low-energy effective theories and models such as the bag model, the hadron resonance gas model, chiral perturbation theory (χ PT ), the Nambu-Jona-Lasinio (NJL) model, the quark-meson (QM) model, and Polyakov-loop extended versions of the NJL and QM models. Their properties and applications are critically examined. This includes mean-field calculations as well as approaches beyond the mean-field approximation such as the functional renormalization group. Renormalization issues are discussed and the influence of the vacuum fluctuations on the chiral phase transition is pointed out. At T =0 , model calculations and lattice simulations predict magnetic catalysis: The quark condensate increases as a function of the magnetic field. This is covered in detail. Recent lattice results for the thermodynamics of non-Abelian gauge theories with emphasis on S U (2 )c and S U (3 )c are also discussed. In particular, inverse magnetic catalysis around the transition temperature Tc as a competition between contributions from valence quarks and sea quarks resulting in a decrease of Tc as a function of B is focused on. Finally, recent efforts to modify models in order to reproduce the behavior observed on the lattice are discussed.
Phase diagram of dipolar hard-core bosons on a honeycomb lattice
NASA Astrophysics Data System (ADS)
Nakafuji, Takashi; Ito, Takeshi; Nagamori, Yuya; Ichinose, Ikuo
2016-08-01
In this paper, we study phase diagrams of dipolar hard-core boson gases on a honeycomb lattice. The system is described by the Haldane-Bose-Hubbard model with complex hopping amplitudes and nearest-neighbor repulsion. By using the slave-particle representation of the hard-core bosons and also the path-integral quantum Monte Carlo simulations, we investigate the system and show that the systems have a rich phase diagram. There are Mott, superfluid, chiral superfluid, and sublattice chiral superfluid phases as well as the density-wave phase. We also found a coexisting phase of superfluid and chiral superfluid. Critical behaviors of the phase transitions are also clarified.
Phase diagram study of a dimerized spin-S zig-zag ladder
NASA Astrophysics Data System (ADS)
Matera, J. M.; Lamas, C. A.
2014-08-01
The phase diagram of a frustrated spin-S zig-zag ladder is studied through different numerical and analytical methods. We show that for arbitrary S, there is a family of Hamiltonians for which a fully-dimerized state is an exact ground state, being the Majumdar-Ghosh point for a particular member of the family. We show that the system presents a transition between a dimerized phase to a Néel-like phase for S = 1/2, and spiral phases can appear for large S. The phase diagram is characterized by means of a generalization of the usual mean field approximation. The novelty in the present implementation is to consider the strongest coupled sites as the unit cell. The gap and the excitation spectrum is analyzed through the random phase approximation. Also, a perturbative treatment to obtain the critical points is discussed. Comparisons of the results with numerical methods like the Density Matrix Renormalization Group are also presented.
Lattice QCD phase diagram in and away from the strong coupling limit.
de Forcrand, Ph; Langelage, J; Philipsen, O; Unger, W
2014-10-10
We study lattice QCD with four flavors of staggered quarks. In the limit of infinite gauge coupling, "dual" variables can be introduced, which render the finite-density sign problem mild and allow a full determination of the μ-T phase diagram by Monte Carlo simulations, also in the chiral limit. However, the continuum limit coincides with the weak coupling limit. We propose a strong-coupling expansion approach towards the continuum limit. We show first results, including the phase diagram and its chiral critical point, from this expansion truncated at next-to-leading order. PMID:25375704
Regularization dependence on phase diagram in Nambu-Jona-Lasinio model
NASA Astrophysics Data System (ADS)
Kohyama, H.; Kimura, D.; Inagaki, T.
2015-07-01
We study the regularization dependence on meson properties and the phase diagram of quark matter by using the two flavor Nambu-Jona-Lasinio model. The model also has the parameter dependence in each regularization, so we explicitly give the model parameters for some sets of the input observables, then investigate its effect on the phase diagram. We find that the location or the existence of the critical end point highly depends on the regularization methods and the model parameters. Then we think that regularization and parameters are carefully considered when one investigates the QCD critical end point in the effective model studies.
Phase diagrams of the Katz-Lebowitz-Spohn process on lattices with a junction
NASA Astrophysics Data System (ADS)
Tian, Bo; Jiang, Rui; Ding, Zhong-Jun; Hu, Mao-Bin; Wu, Qing-Song
2013-06-01
This paper studies the Katz-Lebowitz-Spohn (KLS) process on lattices with a junction, where particles move on parallel lattice branches that combine into a single lattice at the junction. It is shown that 11 kinds of phase diagrams could be observed, depending on the two parameters ɛ and δ in the KLS process. We have investigated the phase diagrams as well as bulk density analytically based on flow rate conservation and the extremal current principle. Extensive Monte Carlo computer simulations are performed, and it is found that they are in excellent agreement with theoretical prediction.
Phase diagram of the Y-Y2Se3 system, enthalpies of phase transformations
NASA Astrophysics Data System (ADS)
Andreev, O. V.; Kharitontsev, V. B.; Polkovnikov, A. A.; Elyshev, A. V.; Andreev, P. O.
2015-10-01
A phase diagram for the Y-Y2Se3 system has been constructed in which the YSe and Y2Se3 phases melt congruently. The daltonide type YSe phase (ST Y0,75Se, a=1.1393 nm, melting point=2380 K, H=2200 MPa) forms a double-sided solid solution from 49-50-53 at% Se. In the 50-53 at% Se range, the unit cell parameter increases to 1.1500 nm, the microhardness increases to 4100 MPa and electrical resistivity increases from 0.018 to 0.114 Ω m. These changes are caused by the dominating influx of newly formed structural cationic vacancies arising from the selenium anions that are surplus for the 1:1 Y:Se stoichiometry. The full-valence Y2Se3 composition exists as a low-temperature modification of ε-Y2Se3 (ST Sc2S3, a=1.145 nm, b=0.818 nm, c=2.438 nm, melting point=1780 K, ∆fusion enthalpy=4±0.4 J/g) and transforms into a modification of ξ-Y2Se3 that does not undergo fixing by thermo-hardening. The eutectic melting point between the YSe and Y2Se3 phases is 1625±5 K, with a eutectic composition that is assumed to be 57.5 at% Se and have an enthalpy of fusion of 43±4.3 J/g. The eutectic for the Y and YSe phases appears at a temperature of 1600 K and 5 at% Se.
NASA Astrophysics Data System (ADS)
Deviren, Şeyma Akkaya; Deviren, Bayram
2016-03-01
The dynamic phase transitions and dynamic phase diagrams are studied, within a mean-field approach, in the kinetic Ising model on the Shastry-Sutherland lattice under the presence of a time varying (sinusoidal) magnetic field by using the Glauber-type stochastic dynamics. The time-dependence behavior of order parameters and the behavior of average order parameters in a period, which is also called the dynamic order parameters, as a function of temperature, are investigated. Temperature dependence of the dynamic magnetizations, hysteresis loop areas and correlations are investigated in order to characterize the nature (first- or second-order) of the dynamic phase transitions as well as to obtain the dynamic phase transition temperatures. We present the dynamic phase diagrams in the magnetic field amplitude and temperature plane. The phase diagrams exhibit a dynamic tricritical point and reentrant phenomena. The phase diagrams also contain paramagnetic (P), Néel (N), Collinear (C) phases, two coexistence or mixed regions, (N+C) and (N+P), which strongly depend on interaction parameters.
Phase diagrams of spinor bosons in two-leg ladders
NASA Astrophysics Data System (ADS)
Silva Valencia, Jereson; Franco, Roberto; Figueira, Marcos Sergio
In the last, years different experimental groups have reported the realization of atomic ladders in the presence of a homogeneous flux [Nat. Phys. 10, 588 (2014)]. These experiments have motivated theoretical calculations on 2-leg ladders with spinless bosons under magnetic fields [PRB 91, 140406(R) (2015)]. In this paper, we consider spinor boson atoms with spin S =1, such as Rb and Na. Gases of these atoms can be described by the spinor Bose-Hubbard Hamiltonian which has three terms: the kinetic energy, local density-density interaction and local spin-dependent term. Using DMRG, we study S =1 bosons on 2-leg ladders, taking into account bothantiferromagnetic and ferromagneticspin interaction. When both legs are ferromagnetic or antiferromagnetic, we obtained Mott insulator and superfluid phases, similar to the one-dimensional case, but the insulator areas decrease due to the additional kinetic term. The even-odd asymmetry is still observed in the antiferromagnetic case. However, when the local spin interaction has a different sign on each leg, charge density waves for densities 3/2 and 5/2 appear. The Mott insulator phase for density 1 (2) correspond to the antiferromagnetic-leg (ferromagnetic-leg). COLCIENCIAS (Grant No. FP44842-057-2015).
Phase Diagram of α-Helical and β-Sheet Forming Peptides
NASA Astrophysics Data System (ADS)
Auer, Stefan; Kashchiev, Dimo
2010-04-01
The intrinsic property of proteins to form structural motifs such as α helices and β sheets leads to a complex phase behavior in which proteins can assemble into various types of aggregates including crystals, liquidlike phases of unfolded or natively folded proteins, and amyloid fibrils. Here we use a coarse-grained protein model that enables us to perform Monte Carlo simulations for determining the phase diagram of natively folded α-helical and unfolded β-sheet forming peptides. The simulations reveal the existence of various metastable peptide phases. The liquidlike phases are metastable with respect to the fibrillar phases, and there is a hierarchy of metastability.
Block voter model: Phase diagram and critical behavior
NASA Astrophysics Data System (ADS)
Sampaio-Filho, C. I. N.; Moreira, F. G. B.
2011-11-01
We introduce and study the block voter model with noise on two-dimensional square lattices using Monte Carlo simulations and finite-size scaling techniques. The model is defined by an outflow dynamics where a central set of NPCS spins, here denoted by persuasive cluster spins (PCS), tries to influence the opinion of their neighboring counterparts. We consider the collective behavior of the entire system with varying PCS size. When NPCS>2, the system exhibits an order-disorder phase transition at a critical noise parameter qc which is a monotonically increasing function of the size of the persuasive cluster. We conclude that a larger PCS has more power of persuasion, when compared to a smaller one. It also seems that the resulting critical behavior is Ising-like independent of the range of interaction.
Block voter model: phase diagram and critical behavior.
Sampaio-Filho, C I N; Moreira, F G B
2011-11-01
We introduce and study the block voter model with noise on two-dimensional square lattices using Monte Carlo simulations and finite-size scaling techniques. The model is defined by an outflow dynamics where a central set of N(PCS) spins, here denoted by persuasive cluster spins (PCS), tries to influence the opinion of their neighboring counterparts. We consider the collective behavior of the entire system with varying PCS size. When N(PCS)>2, the system exhibits an order-disorder phase transition at a critical noise parameter q(c) which is a monotonically increasing function of the size of the persuasive cluster. We conclude that a larger PCS has more power of persuasion, when compared to a smaller one. It also seems that the resulting critical behavior is Ising-like independent of the range of interaction. PMID:22181394
High-throughput determination of structural phase diagram and constituent phases using GRENDEL.
Kusne, A G; Keller, D; Anderson, A; Zaban, A; Takeuchi, I
2015-11-01
Advances in high-throughput materials fabrication and characterization techniques have resulted in faster rates of data collection and rapidly growing volumes of experimental data. To convert this mass of information into actionable knowledge of material process-structure-property relationships requires high-throughput data analysis techniques. This work explores the use of the Graph-based endmember extraction and labeling (GRENDEL) algorithm as a high-throughput method for analyzing structural data from combinatorial libraries, specifically, to determine phase diagrams and constituent phases from both x-ray diffraction and Raman spectral data. The GRENDEL algorithm utilizes a set of physical constraints to optimize results and provides a framework by which additional physics-based constraints can be easily incorporated. GRENDEL also permits the integration of database data as shown by the use of critically evaluated data from the Inorganic Crystal Structure Database in the x-ray diffraction data analysis. Also the Sunburst radial tree map is demonstrated as a tool to visualize material structure-property relationships found through graph based analysis. PMID:26469294
High-throughput determination of structural phase diagram and constituent phases using GRENDEL
NASA Astrophysics Data System (ADS)
Kusne, A. G.; Keller, D.; Anderson, A.; Zaban, A.; Takeuchi, I.
2015-11-01
Advances in high-throughput materials fabrication and characterization techniques have resulted in faster rates of data collection and rapidly growing volumes of experimental data. To convert this mass of information into actionable knowledge of material process-structure-property relationships requires high-throughput data analysis techniques. This work explores the use of the Graph-based endmember extraction and labeling (GRENDEL) algorithm as a high-throughput method for analyzing structural data from combinatorial libraries, specifically, to determine phase diagrams and constituent phases from both x-ray diffraction and Raman spectral data. The GRENDEL algorithm utilizes a set of physical constraints to optimize results and provides a framework by which additional physics-based constraints can be easily incorporated. GRENDEL also permits the integration of database data as shown by the use of critically evaluated data from the Inorganic Crystal Structure Database in the x-ray diffraction data analysis. Also the Sunburst radial tree map is demonstrated as a tool to visualize material structure-property relationships found through graph based analysis.
NASA Astrophysics Data System (ADS)
Dunuwille, Mihindra; Yoo, Choong-Shik
2016-06-01
We present the pressure-temperature (PT) induced physical and chemical transformations in ammonium perchlorates (APs) up to 50 GPa and 450 °C, using diamond anvil cells and confocal micro-Raman spectroscopy, which provide new constraints for the phase diagram of AP. The results show spectral evidences for three new polymorphs (III, IV, and VI) of AP, in addition to two previously known phases (I and II), at various PT conditions with varying degrees of hydrogen bonding and lack of strong spectral evidence for previously known high-temperature cubic phase (phase V). Upon further heating, AP chemically decomposes to N2, N2O, and H2O. The present phase diagram is, therefore, in sharp contrast to the previous one, underscoring a rich polymorphism, a large stability field for solids, and a replacement of the melt with a decomposition line.
Spin-Dependent Phase Diagram of the νT=1 Bilayer Electron System
NASA Astrophysics Data System (ADS)
Giudici, P.; Muraki, K.; Kumada, N.; Hirayama, Y.; Fujisawa, T.
2008-03-01
We show that the spin degree of freedom plays a decisive role in the phase diagram of the νT=1 bilayer electron system using an in-plane field B‖ in the regime of negligible tunneling. We observe that the phase boundary separating the quantum Hall and compressible states at d/ℓB=1.90 for B‖=0 (d: interlayer distance, ℓB: magnetic length) steadily shifts with B‖ before saturating at d/ℓB=2.33 when the compressible state becomes fully polarized. Using a simple model for the energies of the competing phases, we can quantitatively describe our results. A new phase diagram as a function of d/ℓB and the Zeeman energy is established and its implications as to the nature of the phase transition are discussed.
Phase diagram of a model of nanoparticles in electrolyte solutions.
Li, Xiaofei; Lettieri, S; Wentzel, N; Gunton, J D
2008-10-28
We obtain accurate fluid-fluid coexistence curves for a recent simple model of interacting nanoparticles that includes the effects of ion-dispersion forces. It has been proposed that these ion-dispersion forces provide at least a partial explanation for the Hofmeister effect [M. Bostrom et al. Phys. Rev. Lett. 87, 168103 (2001)]. We study a model of aluminum oxide nanoparticle [Deniz et al., Colloids Surf. A 319, 98 (2008)] for three different electrolyte solutions with added salt type being sodium chloride, sodium iodide, and a nonpolarizable salt. We observe that the fluid-fluid coexistence curves depend substantially on the identity of added salt; this provides an efficient way of tuning the phase behavior of nanoparticles. The methods we employ include finite-size scaling (FSS), multicanonical histogram reweighting, and Gibbs ensemble methods. We show that, as expected, all three cases belong to the Ising universality class. The scaling fields and critical point parameters are obtained in the thermodynamic limit of infinite system size by extrapolation of our FSS results. PMID:19045253
Redetermination of the Fe-rich portion of the Fe-Ni-Co phase diagram
NASA Technical Reports Server (NTRS)
Widge, S.; Goldstein, J. I.
1977-01-01
The iron rich portion of the Fe-Ni-Co ternary diagram was determined at four temperatures. The phase boundaries and tie-lines of the (alpha + gamma) phase field were measured by analyzing the alpha and gamma phases with an electron microprobe. Grain boundary allotrimorphs of the alpha phase were observed in the polished and etched sections of samples which were step cooled from the gamma phase into the (alpha + gamma) region. Widmanstaetten-type microstructures composed of gamma-precipitates were observed in samples which were directly heated from room temperature into the (alpha + gamma) region.
Quantum phase diagram of a frustrated antiferromagnet on the bilayer honeycomb lattice
NASA Astrophysics Data System (ADS)
Zhang, Hao; Lamas, Carlos A.; Arlego, Marcelo; Brenig, Wolfram
2016-06-01
We study the spin-1/2 Heisenberg antiferromagnet on a bilayer honeycomb lattice including interlayer frustration. Using a set of complementary approaches, namely, Schwinger bosons, dimer series expansion, bond operators, and exact diagonalization, we map out the quantum phase diagram. Analyzing ground-state energies and elementary excitation spectra, we find four distinct phases, corresponding to three collinear magnetic long-range ordered states, and one quantum disordered interlayer dimer phase. We detail that the latter phase is adiabatically connected to an exact singlet product ground state of the bilayer, which exists along a line of maximum interlayer frustration. The order within the remaining three phases will be clarified.
ERIC Educational Resources Information Center
Jolls, Kenneth R.; And Others
A technique is described for the generation of perspective views of three-dimensional models using computer graphics. The technique is applied to models of familiar thermodynamic phase diagrams and the results are presented for the ideal gas and van der Waals equations of state as well as the properties of liquid water and steam from the Steam…
NASA Astrophysics Data System (ADS)
Li, Qi-Lang; Wang, Bing-Hong; Liu, Mu-Ren
2012-01-01
Using the cellular automaton traffic flow model, we investigate an unsignalized intersection which consists of two perpendicular one-lane roads. Both the roads cross at a point and the intersecting roads are cyclic. Each vehicle may pass or occupy the intersection where all the vehicles on both roads are not allowed to turn. Different from Ishibashi and Fukui's studies in which the update is carried out for both roads in turn, the parallel update is proposed and its detailed rules are presented in our model. In this work, the cases of different maximum vehicle velocities on both roads are considered. Based on simulation results and the principle for constructing phase diagrams, phase diagrams are mapped out and their specific flow formulas for all the regions in the phase diagrams are obtained for various vehicle densities, which are seldom done in previous studies. One also finds that the topology of phase diagrams depends on the update rules of eastbound and northbound roads and their maximum velocities of vehicles.
Phase diagram and segregation of Ag-Co nanoalloys: insights from theory and simulation
NASA Astrophysics Data System (ADS)
Zhao, Zheng; Fisher, Adrian; Cheng, Daojian
2016-03-01
Understanding the phase diagram is the first step to identifying the structure-performance relationship of a material at the nanoscale. In this work, a modified nanothermodynamical model has been developed to predict the phase diagrams of Ag-Co nanoalloys with the size of 1 ˜ 100 nm, which also overcomes the difference in the predicted results between theory and simulation for the first time. Based on this modified model, the phase diagrams of Ag-Co nanoalloys with various polyhedral morphologies (tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron) have been predicted, showing good agreement with molecular dynamics simulations at the nanoscale of 1 ˜ 4 nm. In addition, the surface segregation of Ag-Co nanoalloys has been predicted with a Co-rich core/Ag-rich surface, which is also consistent with the simulation results. Our results highlight a useful roadmap for bridging the difference between theory and simulation in the prediction of the phase diagram at the nanoscale, which will help both theorists and experimentalists.
Tailor the Functionalities of Metasurfaces Based on a Complete Phase Diagram.
Qu, Che; Ma, Shaojie; Hao, Jiaming; Qiu, Meng; Li, Xin; Xiao, Shiyi; Miao, Ziqi; Dai, Ning; He, Qiong; Sun, Shulin; Zhou, Lei
2015-12-01
Metasurfaces in a metal-insulator-metal configuration have been widely used in photonics, with applications ranging from perfect absorption to phase modulation, but why and when such structures can realize what functionalities are not yet fully understood. Here, we establish a complete phase diagram in which the optical properties of such systems are fully controlled by two simple parameters (i.e., the intrinsic and radiation losses), which are, in turn, dictated by the geometrical or material properties of the underlying structures. Such a phase diagram can greatly facilitate the design of appropriate metasurfaces with tailored functionalities demonstrated by our experiments and simulations in the terahertz regime. In particular, our experiments show that, through appropriate structural or material tuning, the device can be switched across the phase boundaries yielding dramatic changes in optical responses. Our discoveries lay a solid basis for realizing functional and tunable photonic devices with such structures. PMID:26684124
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures.
Drummond, N D; Monserrat, Bartomeu; Lloyd-Williams, Jonathan H; López Ríos, P; Pickard, Chris J; Needs, R J
2015-01-01
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only weakly. Instead, our understanding of the atomic structure is largely based on density functional theory (DFT). By comparing Raman spectra for low-energy structures found in DFT searches with experimental spectra, candidate atomic structures have been identified for each experimentally observed phase. Unfortunately, DFT predicts a metallic structure to be energetically favoured at a broad range of pressures up to 400 GPa, where it is known experimentally that hydrogen is non-metallic. Here we show that more advanced theoretical methods (diffusion quantum Monte Carlo calculations) find the metallic structure to be uncompetitive, and predict a phase diagram in reasonable agreement with experiment. This greatly strengthens the claim that the candidate atomic structures accurately model the experimentally observed phases. PMID:26215251
Solid/liquid phase diagram of the ammonium sulfate/succinic acid/water system.
Pearson, Christian S; Beyer, Keith D
2015-05-14
We have studied the low-temperature phase diagram and water activities of the ammonium sulfate/succinic acid/water system using differential scanning calorimetry and infrared spectroscopy of thin films. Using the results from our experiments, we have mapped the solid/liquid ternary phase diagram, determined the water activities based on the freezing point depression, and determined the ice/succinic acid phase boundary as well as the ternary eutectic composition and temperature. We also compared our results to the predictions of the extended AIM aerosol thermodynamics model (E-AIM) and found good agreement for the ice melting points in the ice primary phase field of this system; however, differences were found with respect to succinic acid solubility temperatures. We also compared the results of this study with those of previous studies that we have published on ammonium sulfate/dicarboxylic acid/water systems. PMID:25431860
Phase diagram for bilayer quantum Hall effect at total filling νT=5
NASA Astrophysics Data System (ADS)
Shi, Chuntai; Jolad, Shivakumar; Regnault, Nicolas; Jain, Jainendra K.
2008-04-01
We evaluate the phase diagram of the bilayer quantum Hall effect at total filling νT=5 , which is a bilayer phase coherent state at small separations and two uncoupled 5/2 states at large separations. Based on a combination of variational and exact calculations, we estimate that the transition between these states occurs at a layer separation of approximately one magnetic length. The composite fermion Fermi sea is not found to be relevant for any parameters.
Robert, B; Perrin, M-A; Coquerel, G; Céolin, R; Rietveld, I B
2016-03-01
The topological pressure-temperature phase diagram for the dimorphism of spiperone, a potent neuroleptic drug, has been constructed using literature data and improved crystal structures obtained with new crystallographic data from single-crystal X-ray diffraction at various temperatures. It is inferred that form II, which is the more dense form and exhibits the lower melting temperature, becomes the more stable phase under pressure. Under ambient conditions, form I is more stable. PMID:26601885
Mesoscopic simulation study on phase diagram of the system oil/water/aerosol OT
NASA Astrophysics Data System (ADS)
Yuan, Shi-Ling; Cai, Zheng-Ting; Xu, Gui-Ying; Jiang, Yuan-Sheng
2002-10-01
A simple model, i.e., sodium bis(2-ethylhexyl) sulfosuccinate (AOT) represented by one-head and two-tail beads tied together by a harmonic spring and water or iso-octane by one bead, was put forward via dissipative particles dynamics (DPD) simulation method. Using the changes of interfacial tension between water and oil phase, a ternary phase diagram of AOT/water/iso-octane system was drawn.
Phase diagrams of lipid mixtures relevant to the study of membrane rafts
Goñi, Félix M.; Alonso, Alicia; Bagatolli, Luis A.; Brown, Rhoderick E.; Marsh, Derek; Prieto, Manuel; Thewalt, Jenifer L.
2008-01-01
The present paper reviews the phase properties of phosphatidylcholine-sphingomyelin-cholesterol mixtures, that are often used as models for membrane “raft” microdomains. The available data based on X-ray, microscopic and spectroscopic observations, surface pressure and calorimetric measurements, and detergent solubilization assays, are critically evaluated and rationalized in terms of triangular phase diagrams. The remaining uncertainties are discussed specifically and separately from the data on which a consensus appears to exist. PMID:18952002
Phase diagram and magnetic relaxation phenomena in Cu2OSeO3
NASA Astrophysics Data System (ADS)
Qian, F.; Wilhelm, H.; Aqeel, A.; Palstra, T. T. M.; Lefering, A. J. E.; Brück, E. H.; Pappas, C.
2016-08-01
We present an investigation of the magnetic-field-temperature phase diagram of Cu2OSeO3 based on dc magnetization and ac susceptibility measurements covering a broad frequency range of four orders of magnitude, from very low frequencies reaching 0.1 Hz up to 1 kHz. The experiments were performed in the vicinity of Tc=58.2 K and around the skyrmion lattice A phase. At the borders between the different phases the characteristic relaxation times reach several milliseconds and the relaxation is nonexponential. Consequently the borders between the different phases depend on the specific criteria and frequency used and an unambiguous determination is not possible.
Phase diagrams of epitaxial Pb(Zr,Ti)O3 ultrathin films from first principles
NASA Astrophysics Data System (ADS)
Sichuga, David; Ponomareva, I.; Bellaiche, L.
2009-10-01
An ab-initio-based approach, that includes strain, ferroelectricity, and tilting of the oxygen octahedra as degrees of freedom, is developed to investigate temperature-versus-misfit-strain and temperature-versus-composition phase diagrams of Pb(Zr,Ti)O3 ultrathin films near their morphotropic phase boundaries. Many features—originating from the interplay between composition, strain, polarization and oxygen octahedra tilting—are observed. Examples of such features are (i) an unusual behavior of the Curie temperature as a function of the compressive strain; (ii) a very rich variety of low symmetry phases; and (iii) several multiphase points that are each associated with four phases.
Phase diagrams of a classical two-dimensional Heisenberg antiferromagnet with single-ion anisotropy
NASA Astrophysics Data System (ADS)
Leidl, R.; Selke, W.
2004-11-01
A classical variant of the two-dimensional anisotropic Heisenberg model reproducing inelastic neutron scattering experiments on La5Ca9Cu24O41 [M. Matsuda , Phys. Rev. B 68, 060406(R) (2003)] is analyzed using mostly Monte Carlo techniques. Phase diagrams with external fields parallel and perpendicular to the easy axis of the anisotropic interactions are determined, including antiferromagnetic and spin-flop phases. Mobile spinless defects, or holes, are found to form stripes which bunch, debunch, and break up at a phase transition. A parallel field can lead to a spin-flop phase.
The relationship between ordered intermetallic nanoparticle synthesis and the bulk phase diagram
NASA Astrophysics Data System (ADS)
DeSario, Douglas York
In this thesis, a surfactant-free synthesis of binary and ternary metal nanoparticles via co-reduction of metal chloride precursors is used to investigate the relationship between the bulk phase diagram and the formation of ordered intermetallic structures. The majority of the synthesized phases are binary materials of the formula Pt-M (M = Sn, Sb, In, Bi), because of their propensity to form single-phase regions with very narrow phase widths, known as "line phases". These line phases are thermodynamically stable according to the bulk phase diagram; however, the relationship between bulk stability and stability in the nanoparticle regime - and the implications for nanoparticle growth and ordering behavior - have not been fully explored. The 1:1 Pt-Sn phase (PtSn) forms ordered intermetallic nanoparticles with small domain sizes (4.3 nm) at room temperature, without any thermal annealing required. Pt3Sn similarly orders at low temperature (200 oC), in contrast to the three Pt-rich line phases, all of which require higher annealing temperatures to form the intermetallic phase. Other Pt-M phases show varying degrees of ordering, but none are observed to have the same low-temperature ordering as the Pt-rich Pt-Sn phases. This behavior is extremely rare, with only one other phase to our knowledge (Pt-Bi) forming the intermetallic without annealing, and only under specific conditions. It is possible to make qualitative statements concerning which phases should easily order and form phase-pure products; however, in order to more quantitatively predict these patterns, a multivariate analysis utilizing many physical properties (e.g., melting point, whether a phase melts congruently or incongruently, crystal structure, etc) was conducted. Using principal components analysis, partial least squares regression, and logistic regression techniques, a model was constructed to determine which properties would be most predictive of phases that were able to be synthesized as pure
Ground state and zero temperature phase diagrams of the XXZ antiferromagnetic spin- {1}/{2} chain
NASA Astrophysics Data System (ADS)
Zhou, P.
1990-05-01
An expression of the XXZ model is given from which the Ising, isotropic XY and Heisenberg models may be more properly obtained by varying only one anisotropy parameter. The ground state and spin configuration of the antiferromagnetic quasi-classical s = {1}/{2}XXZ chain in a magnetic field of arbitrary direction are studied. The phase diagrams with a longitudinal ( h⊥ = 0) and a transverse field ( h‖ = 0) are presented. Because we take into account an effect of anisotropy in the Zeeman interaction, the phase diagrams are quite different from those given by Kurmann, et al. [Physica A 112 (1982) 235]. A ferromagnetic-antiferromagnetic first order phase transition is indicated for the Ising case with h⊥=0.
State diagram of magnetostatic coupling phase-locked spin-torque oscillators
Zhang, Mengwei; Wang, Longze; Wei, Dan; Gao, Kai-Zhong
2015-05-07
The state diagram of magnetostatic coupling phase-locked spin torque oscillator (STO) with perpendicular reference layer and planar field generation layer (FGL) is studied by the macrospin model and the micromagnetic model. The state diagrams of current densities are calculated under various external fields. The simulation shows that there are two phase-lock current density regions. In the phase-locked STOs in low current region I, the spin configuration of FGL is uniform; in high current region II, the spin configuration of FGL is highly nonuniform. In addition, the results with different STOs separation L{sub s} are compared, and the coupling between two STOs is largely decreased when L{sub s} is increased from 40 nm to 60 nm.
Anderson, T.J.
1998-07-21
The project was directed at linking the thermochemical properties of III-V compound semiconductors systems with the reported phase diagrams. The solid-liquid phase equilibrium problem was formulated and three approaches to calculating the reduced standard state chemical potential were identified and values were calculated. In addition, thermochemical values for critical properties were measured using solid state electrochemical techniques. These values, along with the standard state chemical potentials and other available thermochemical and phase diagram data, were combined with a critical assessment of selected III-V systems. This work was culminated with a comprehensive assessment of all the III-V binary systems. A novel aspect of the experimental part of this project was the demonstration of the use of a liquid encapsulate to measure component activities by a solid state emf technique in liquid III-V systems that exhibit high vapor pressures at the measurement temperature.
Magnetic hysteresis, compensation behaviors, and phase diagrams of bilayer honeycomb lattices
NASA Astrophysics Data System (ADS)
Ersin, Kantar
2015-10-01
Magnetic behaviors of the Ising system with bilayer honeycomb lattice (BHL) structure are studied by using the effective-field theory (EFT) with correlations. The effects of the interaction parameters on the magnetic properties of the system such as the hysteresis and compensation behaviors as well as phase diagrams are investigated. Moreover, when the hysteresis behaviors of the system are examined, single and double hysteresis loops are observed for various values of the interaction parameters. We obtain the L-, Q-, P-, and S-type compensation behaviors in the system. We also observe that the phase diagrams only exhibit the second-order phase transition. Hence, the system does not show the tricritical point (TCP).
Origin of Invariant Gel Melting Temperatures in the c-T Phase Diagram of an Organogel.
Christ, Elliot; Blanc, Christophe; Al Ouahabi, Abdelaziz; Maurin, David; Le Parc, Rozenn; Bantignies, Jean-Louis; Guenet, Jean-Michel; Collin, Dominique; Mésini, Philippe J
2016-05-17
Binary c-T phase diagrams of organogelators in solvent are frequently simplified to two domains, gel and sol, even when the melting temperatures display two distinct regimes, an increase with T and a plateau. Herein, the c-T phase diagram of an organogelator in solvent is elucidated by rheology, DSC, optical microscopy, and transmitted light intensity measurements. We evidence a miscibility gap between the organogelator and the solvent above a threshold concentration, cL. In this domain the melting or the formation of the gel becomes a monotectic transformation, which explains why the corresponding temperatures are nonvariant above cL. As shown by further studies by variable temperature FTIR and NMR, different types of H-bonds drive both the liquid-liquid phase separation and the gelation. PMID:27088451
Determining the phase diagram of lithium via ab initio calculation and ramp compression
NASA Astrophysics Data System (ADS)
Shulenburger, Luke; Seagle, Chris; Haill, Thomas; Harding, Eric
2015-06-01
Diamond anvil cell experiments have shown elemental lithium to have an extraordinarily complex phase diagram under pressure exhibiting numerous solid phases at pressures below 1 Mbar, as well as a complicated melting behavior. We explore this phase diagram utilizing a combination of quantum mechanical calculations and ramp compression experiments performed on Sandia National Laboratories' Z-machine. We aim to extend our knowledge of the high pressure behavior to moderate temperatures at pressures above 50 GPa with a specific focus on the melt line above 70 GPa. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the US Dept of Energy's Natl. Nuclear Security Administration under Contract DE-AC04-94AL85000.
Equation of state and phase diagram of ammonia at high pressures from ab initio simulations.
Bethkenhagen, Mandy; French, Martin; Redmer, Ronald
2013-06-21
We present an equation of state as well as a phase diagram of ammonia at high pressures and high temperatures derived from ab initio molecular dynamics simulations. The predicted phases of ammonia are characterized by analyzing diffusion coefficients and structural properties. Both the phase diagram and the subsequently computed Hugoniot curves are compared to experimental results. Furthermore, we discuss two methods that allow us to take into account nuclear quantum effects, which are of considerable importance in molecular fluids. Our data cover pressures up to 330 GPa and a temperature range from 500 K to 10,000 K. This regime is of great interest for interior models of the giant planets Uranus and Neptune, which contain, besides water and methane, significant amounts of ammonia. PMID:23802968
Defects in spatiotemporal diagrams and their relations to phase coherence and lack of observability.
Amroun-Aliane, Dalila; Pastur, Luc; Letellier, Christophe
2011-05-01
Spatiotemporal systems are commonly investigated in terms of spatiotemporal diagrams and, most often, the analysis is limited to the first instabilities. Due to the lack of a Takens-like theorem for spatiotemporal systems, the resulting dynamics is almost never interpreted using phase portraits reconstructed from one variable locally recorded. This work is an attempt to make an explicit link between reconstructed phase portraits and spatiotemporal diagrams. Defects distributions are interpreted in terms of a lack of phase coherence. The lack of a simple structure--as a torus characterized by a closed curve for Poincaré section when a quasiperiodic regime is identified--is tentatively interpreted in terms of observability. A first link is thus made between the defects distribution and the nature of the underlying dynamics. PMID:21728635
Effect of salt identity on the phase diagram for a globularprotein in aqueous electrolyte solution
Bostrom, Mathias; Tavares, Frederico W.; Ninham, Barry W.; Prausnitz, John M.
2006-02-22
Monte Carlo simulations are used to establish the potential of mean force between two globular proteins in an aqueous electrolyte solution. This potential includes nonelectrostatic contributions arising from dispersion forces first, between the globular proteins, and second, between ions in solution and between each ion and the globular protein. These latter contributions are missing from standard models. The potential of mean force, obtained from simulation, is fitted to an analytic equation. Using our analytic potential of mean force and Barker-Henderson perturbation theory, we obtain phase diagrams for lysozyme solutions that include stable and metastable fluid-fluid and solid-fluid phases when the electrolyte is 0.2 M NaSCN or NaI or NaCl. The nature of the electrolyte has a significant effect on the phase diagram.
Magnetic properties and magnetic phase diagram of frustrated Co1 - xFexPt3 compounds
NASA Astrophysics Data System (ADS)
Kim, T. H.; Cadeville, M. C.; Dinia, A.; Rakoto, H.
1997-04-01
The investigation of the magnetic properties of the pseudobinary Co1-xFexPt3 L12 ordered compounds resulting from alloying ferromagnet CoPt3 and frustrated antiferromagnet FePt3 is reported. The magnetic phase diagram of this system shows the presence of a pure spin glass phase that separates the ferromagnetic region from the antiferromagnetic one. On the Co-rich side (x<0.6), two re-entrant spin glass phases are found to emerge at low temperature in the ferromagnetic region. On the iron-rich side, an antiferromagnetic region with two antiferromagnetic [1/2 1/20] and [1/200] structures is observed for 1⩾x⩾0.8. This magnetic phase diagram is discussed comparatively with the previously determined (Fe-Mn)Pt3 and (Co-Mn)Pt3 phase diagrams. The randomness of the average exchange interaction is suggested to arise from a competition between the three dominant magnetic interactions JCoCo, JFeFe, and JCoFe of 3d atoms in sites of second nearest neighbors in the L12 structure.
Magnetic quantum phase diagram of magnetic impurities in two-dimensional disordered electron systems
NASA Astrophysics Data System (ADS)
Lee, Hyun Yong; Kettemann, Stefan
2014-04-01
The quantum phase diagram of disordered electron systems as a function of the concentration of magnetic impurities nm and the local exchange coupling J is studied in the dilute limit. We take into account the Anderson localization of the electrons by a nonperturbative numerical treatment of the disorder potential. The competition between Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction JRKKY and the Kondo effect, as governed by the temperature scale TK, is known to give rise to a rich magnetic quantum phase diagram, the Doniach diagram. Our numerical calculations show that in a disordered system both the Kondo temperature TK and JRKKY as well as their ratio JRKKY/TK is widely distributed. However, we find a sharp cutoff of that distribution, which allows us to define a critical density of magnetic impurities nc below which Kondo screening wins at all sites of the system above a critical coupling Jc, forming the Kondo phase [see Fig. 3(b)]. As disorder is increased, Jc increases and a spin coupled phase is found to grow at the expense of the Kondo phase. From these distribution functions we derive the magnetic susceptibility which show anomalous power-law behavior. In the Kondo phase that power is determined by the wide distribution of the Kondo temperature, while in the spin coupled phase it is governed by the distribution of JRKKY. At low densities and small J
Syed, Haroon K; Peh, Kok K
2014-01-01
The objective of this study was to select appropriate surfactants or blends of surfactants and oil to study the ternary phase diagram behavior and identify various phases obtained from the oil and surfactant/surfactant mixture combinations of different HLB. The phases include conventional emulsion, gel/viscous and transparent/translucent microemulsion. Pseudoternary phase diagrams of water, oil and S/Smix of various HLB values range of 9.65-15 were constructed by using water titration method at room temperature. Visual analysis, conductivity and dye dilution test (methylene blue) were performed after each addition and mixing of water, to identify phases as microemulsion, o/w or w/o emulsion (turbid/milky) and transparent gel/turbid viscous. High gel or viscous area was obtained with Tween 80 and surfactant mixture of Tween 80 and Span 80 with all oils. The results indicated that non-ionic surfactants and PG of different HLB values exhibited different pseudoternary phase diagram characteristics but no microemulsions originated from mineral and olive oils. The w/o emulsion occupied a large area in the ternary phase triangle when HLB value of the surfactant/Smix decreased. The o/w emulsion area was large with increasing HLB value of surfactant/Smix. PMID:25272651
Gd5(SixGe1-x)4 system - updated phase diagram
NASA Astrophysics Data System (ADS)
Melikhov, Yevgen; Hadimani, R. L.; Raghunathan, Arun
2015-12-01
Gd5(SixGe1-x)4 for 0.41
Schwartzman, A.
1988-12-31
This paper considers the application of quaternary phase diagrams to understanding and predicting the behavior of II-VI thin film interfaces in photovoltaic devices under annealing conditions. Examples, listed in a table, include semiconductor/insulator/semiconductor (SIS) layered structures, II-VI/II-VI and III-V/II-VI epitaxial heterojunctions and oxidation of ternary compounds. Solid solubility is taken into account for quaternary phase diagrams of semiconductor systems. Using free energies of formation, a method to calculate the quaternary phase diagrams was developed. The Ga-As-II-VI and Cd-Te-Zn-O phase diagrams are reviewed as examples of quaternary phase diagrams without and with solid solubility.
Shi, Jingming; Cui, Wenwen; Flores-Livas, José A; San-Miguel, Alfonso; Botti, Silvana; Marques, Miguel A L
2016-03-01
Barium silicides are versatile materials that have attracted attention for a variety of applications in electronics and optoelectronics. Using an unbiased structural search based on a particle-swarm optimization algorithm combined with density functional theory calculations, we investigate systematically the ground-state phase stability and the structural diversity of Ba-Si binaries under high pressure. The phase diagram turns out to be quite intricate, with several compositions stabilizing/destabilizing as a function of pressure. In particular, we identify novel phases of BaSi, BaSi2, BaSi3, and BaSi5 that might be synthesizable experimentally over a wide range of pressures. Our results not only clarify and complete the previously known structural phase diagram, but also provide new insights for understanding the Ba-Si binary system. PMID:26923068
First-principles study of temperature effects in topological insulator phase diagrams
NASA Astrophysics Data System (ADS)
Antonius, Gabriel; Louie, Steven
Recent studies have identified several tunable three-dimensional topological insulators. Upon varying experimental parameters such as pressure or doping, these materials exhibit a transition between a trivial and a topological insulating phase. We present a first-principles study of temperature effects in the family of alloyed BiTlS2 / BiTlSe2 topological phase transition materials. Through the electron-phonon coupling, the electronic bands being renormalized at finite temperature allow for a topological phase transition at some critical temperature. We find a temperature-doping phase diagram having a confined topological phase region, with the topological phase suppressed at high temperature. We also discuss the converse scenario in which phonons might favour the topological phase, as previously anticipated. This work was supported by the NSF under Grant No. DMR15-1508412 and the DOE under Contract No. DE-AC02-05CH11231.
Atomic density functional and diagram of structures in the phase field crystal model
NASA Astrophysics Data System (ADS)
Ankudinov, V. E.; Galenko, P. K.; Kropotin, N. V.; Krivilyov, M. D.
2016-02-01
The phase field crystal model provides a continual description of the atomic density over the diffusion time of reactions. We consider a homogeneous structure (liquid) and a perfect periodic crystal, which are constructed from the one-mode approximation of the phase field crystal model. A diagram of 2D structures is constructed from the analytic solutions of the model using atomic density functionals. The diagram predicts equilibrium atomic configurations for transitions from the metastable state and includes the domains of existence of homogeneous, triangular, and striped structures corresponding to a liquid, a body-centered cubic crystal, and a longitudinal cross section of cylindrical tubes. The method developed here is employed for constructing the diagram for the homogeneous liquid phase and the body-centered iron lattice. The expression for the free energy is derived analytically from density functional theory. The specific features of approximating the phase field crystal model are compared with the approximations and conclusions of the weak crystallization and 2D melting theories.
A three-dimensional phase diagram of growth-induced surface instabilities
NASA Astrophysics Data System (ADS)
Wang, Qiming; Zhao, Xuanhe
2015-03-01
A variety of fascinating morphological patterns arise on surfaces of growing, developing or aging tissues, organs and microorganism colonies. These patterns can be classified into creases, wrinkles, folds, period-doubles, ridges and delaminated-buckles according to their distinctive topographical characteristics. One universal mechanism for the pattern formation has been long believed to be the mismatch strains between biological layers with different expanding or shrinking rates, which induce mechanical instabilities. However, a general model that accounts for the formation and evolution of these various surface-instability patterns still does not exist. Here, we take biological structures at their current states as thermodynamic systems, treat each instability pattern as a thermodynamic phase, and construct a unified phase diagram that can quantitatively predict various types of growth-induced surface instabilities. We further validate the phase diagram with our experiments on surface instabilities induced by mismatch strains as well as the reported data on growth-induced instabilities in various biological systems. The predicted wavelengths and amplitudes of various instability patterns match well with our experimental data. It is expected that the unified phase diagram will not only advance the understanding of biological morphogenesis, but also significantly facilitate the design of new materials and structures by rationally harnessing surface instabilities.
A three-dimensional phase diagram of growth-induced surface instabilities
Wang, Qiming; Zhao, Xuanhe
2015-01-01
A variety of fascinating morphological patterns arise on surfaces of growing, developing or aging tissues, organs and microorganism colonies. These patterns can be classified into creases, wrinkles, folds, period-doubles, ridges and delaminated-buckles according to their distinctive topographical characteristics. One universal mechanism for the pattern formation has been long believed to be the mismatch strains between biological layers with different expanding or shrinking rates, which induce mechanical instabilities. However, a general model that accounts for the formation and evolution of these various surface-instability patterns still does not exist. Here, we take biological structures at their current states as thermodynamic systems, treat each instability pattern as a thermodynamic phase, and construct a unified phase diagram that can quantitatively predict various types of growth-induced surface instabilities. We further validate the phase diagram with our experiments on surface instabilities induced by mismatch strains as well as the reported data on growth-induced instabilities in various biological systems. The predicted wavelengths and amplitudes of various instability patterns match well with our experimental data. It is expected that the unified phase diagram will not only advance the understanding of biological morphogenesis, but also significantly facilitate the design of new materials and structures by rationally harnessing surface instabilities. PMID:25748825
NASA Astrophysics Data System (ADS)
McManus, Jennifer J.; James, Susan; McNamara, Ruth; Quinn, Michelle
2014-03-01
Single mutations in human gamma D crystallin (HGD), a protein found in the eye lens are associated with several childhood cataracts. Phase diagrams for several of these protein mutants have been measured and reveal that phase boundaries are shifted compared with the native protein, leading to condensation of protein in a physiologically relevant regime. Using HGD as a model protein, we have constructed phase diagrams for double mutants of the protein, incorporating two single amino acid substitutions for which phase diagrams are already known. In doing so, the characteristics of each of the single mutations are maintained but both are now present in the same protein particle. While these proteins are not of interest physiologically, this strategy allows the controlled synthesis of nano-scale patchy particles in which features associated with a known phase behavior can be included. It can also provide a strategy for the controlled crystallisation of proteins. Phase boundaries also change after the chemical modification of the protein, through the covalent attachment of fluorescent labels, for example, and this will also be discussed. The authors acknowledge Science Foundation Ireland Stokes Lectureship and Grant 11/RFP.1/PHY/3165. The authors also acknowledge the Irish Research Council and the John and Pat Hume Scholarship.
Phase diagram of neutral quark matter in nonlocal chiral quark models
NASA Astrophysics Data System (ADS)
Gómez Dumm, D.; Blaschke, D. B.; Grunfeld, A. G.; Scoccola, N. N.
2006-06-01
We consider the phase diagram of two-flavor quark matter under neutron star constraints for two nonlocal, covariant quark models within the mean-field approximation. In the first case (Model I) the nonlocality arises from the regularization procedure, motivated by the instanton liquid model, whereas in the second one (Model II) a separable approximation of the one-gluon exchange interaction is applied. We find that Model II predicts a larger quark mass gap and a chiral symmetry breaking (CSB) phase transition line which extends 15 20% further into the phase diagram spanned by temperature (T) and chemical potential (μ). The corresponding critical temperature at μ=0, Tc(0)≃140MeV, is in better accordance to recent lattice QCD results than the prediction of the standard local NJL model, which exceeds 200 MeV. For both Model I and Model II we have considered various coupling strengths in the scalar diquark channel, showing that different low-temperature quark matter phases can occur at intermediate densities: a normal quark matter (NQM) phase, a two-flavor superconducting (2SC) quark matter phase and a mixed 2SC-NQM phase. Although in most cases there is also a gapless 2SC phase, this occurs in general in a small region at nonzero temperatures, thus its effect should be negligible for compact star applications.
Phase diagram of the three-flavor color superconducting PNJL model
NASA Astrophysics Data System (ADS)
Ayriyan, Alexander; Blaschke, David; Lastowiecki, Rafal
2016-01-01
The phase diagram of a three-flavor Polyakov-loop Nambu-Jona-Lasinio model is analyzed for symmetric matter with a parametrization consistent with the 2 M⊙mass constraint from the pulsars PSR J1614-2230 and PSR J0348+0432. A coexistence of partial chiral symmetry restoration, diquark condensation (2SC phase) and the hadronic (confined) phase is conjectured that entails the existence of a quadruple point and is accessible by trajectories of constant entropy per baryon for heavy-ion collisions in the NICA/FAIR energy range.
Using Fluid Inclusions to Bring Phase Diagrams to Life in a Guided Inquiry Instructional Setting
NASA Astrophysics Data System (ADS)
Farver, J. R.; Onasch, C.
2011-12-01
A fundamental concept in mineralogy, petrology, and geochemistry is the generation and interpretation of phase diagrams for various systems. We have developed an exercise to strengthen student's familiarity with and confidence in employing phase diagrams by using fluid inclusions. The activity follows the 5Es (Engagement, Exploration, Explanation, Extension, Evaluation) guided inquiry instructional model in order to best facilitate student learning. The exercise follows an activity adapted from Brady (1992) wherein students collect data to generate the phase diagram for the Ice-Water-NaCl system. The engagement activity involves using a USGS-type fluid inclusion heating-cooling stage with a camera and projection system. We typically employ either a doubly-polished quartz sample or a cleaved section of fluorite and select a typical two phase (L + V) aqueous inclusion. Students first observe the inclusion at room temperature and pressure and are asked to predict what would happen if the sample is heated. Students then watch as the sample is heated to its homogenization temperature (Th) and are asked to explain what they see. The sample is then cooled until completely frozen and then slowly warmed until the first ice melting (at the eutectic, Te) and then until all ice melts (Tm). Again, students are asked to explain what they see and, if necessary, they are guided to remember the earlier phase diagram activity. The process is then repeated while students follow along the appropriate phase diagrams. In this fashion, students literally see the changes in phases present and their relative abundances as they move through the phase diagram. The engagement activity generates student interest in the exercise to insure minds-on as well as hands-on exploration. The exploration activities involve students observing and describing a wide range of fluid inclusion types (e.g., CO2, daughter crystals, multiple inclusion trails, etc) and hands-on collection of Th and Tm data for a
Phase diagram of the two-fluid Lipkin model: A "butterfly" catastrophe
NASA Astrophysics Data System (ADS)
García-Ramos, J. E.; Pérez-Fernández, P.; Arias, J. M.; Freire, E.
2016-03-01
Background: In the past few decades quantum phase transitions have been of great interest in nuclear physics. In this context, two-fluid algebraic models are ideal systems to study how the concept of quantum phase transition evolves when moving into more complex systems, but the number of publications along this line has been scarce up to now. Purpose: We intend to determine the phase diagram of a two-fluid Lipkin model that resembles the nuclear proton-neutron interacting boson model Hamiltonian using both numerical results and analytic tools, i.e., catastrophe theory, and compare the mean-field results with exact diagonalizations for large systems. Method: The mean-field energy surface of a consistent-Q -like two-fluid Lipkin Hamiltonian is studied and compared with exact results coming from a direct diagonalization. The mean-field results are analyzed using the framework of catastrophe theory. Results: The phase diagram of the model is obtained and the order of the different phase-transition lines and surfaces is determined using a catastrophe theory analysis. Conclusions: There are two first-order surfaces in the phase diagram, one separating the spherical and the deformed shapes, while the other separates two different deformed phases. A second-order line, where the later surfaces merge, is found. This line finishes in a transition point with a divergence in the second-order derivative of the energy that corresponds to a tricritical point in the language of the Ginzburg-Landau theory for phase transitions.
Hynninen, Antti-Pekka; Dijkstra, Marjolein
2005-04-01
Phase diagrams of hard and soft spheres with a fixed dipole moment are determined by calculating the Helmholtz free energy using simulations. The pair potential is given by a dipole-dipole interaction plus a hard-core and a repulsive Yukawa potential for soft spheres. Our system models colloids in an external electric or magnetic field, with hard spheres corresponding to uncharged and soft spheres to charged colloids. The phase diagram of dipolar hard spheres shows fluid, face-centered-cubic (fcc), hexagonal-close-packed (hcp), and body-centered-tetragonal (bct) phases. The phase diagram of dipolar soft spheres exhibits, in addition to the above mentioned phases, a body-centered-orthorhombic (bco) phase, and it agrees well with the experimental phase diagram [Nature (London) 421, 513 (2003)]. Our results show that bulk hcp, bct, and bco crystals can be realized experimentally by applying an external field. PMID:15904046
Multi-scale modeling of the phase diagram of Human Immunoglobulin
NASA Astrophysics Data System (ADS)
Tuchman, Mark; Buldyrev, Sergey; Wang, Ying; Lomakin, Aleksey; Benedek, George B.
2014-03-01
Human Immunoglobulin antibodies IGg is a Y-shape trimer consisting of three folded protein globules, connected by two polypeptide hinges in random conformations linked by disulfide bonds. The solubility and crystallization phase diagrams of immunoglobulin are crucial in understanding various pathological conditions. It is experimentally known that the critical volume fraction of immunoglobulin is three times smaller than for typical globular proteins. In order to explain this phenomenon, we perform a multi-scale molecular dynamic (MD) simulations. First we produce all atom simulations of the hinges and compute the distribution of their end-to-end distances. Using these results we construct a simple effective bond potential and study a phase diagram of a system of three sticky hard-spheres linked by these bonds by discrete MD simulations. The results are in good agreement with the experiment.
NASA Astrophysics Data System (ADS)
Codello, Alessandro; Tonero, Alberto
2016-07-01
We present a simple and consistent way to compute correlation functions in interacting theories with nontrivial phase diagram. As an example we show how to consistently compute the four-point function in three dimensional Z2 -scalar theories. The idea is to perform the path integral by weighting the momentum modes that contribute to it according to their renormalization group (RG) relevance, i.e. we weight each mode according to the value of the running couplings at that scale. In this way, we are able to encode in a loop computation the information regarding the RG trajectory along which we are integrating. We show that depending on the initial condition, or initial point in the phase diagram, we obtain different behaviors of the four-point function at the endpoint of the flow.
Phase diagram of the isovalent phosphorous-substituted 122-type iron pnictides
Zhao, YuanYuan; Tai, Yuan -Yen; Ting, C. S.
2015-05-11
Recent experiments demonstrated that the isovalent doping system gives a similar phase diagram as the heterovalent doped cases. For example, with the phosphorous (P) doping, the magnetic order in BaFe2(As1–xPx)2 compound is first suppressed, then the superconductivity dome emerges to an extended doping region but eventually it disappears at large x. With the help of a minimal two-orbital model for both BaFe2As2 and BaFe2P2, together with the self-consistent lattice Bogoliubov-de Gennes (BdG) equation, we calculate the phase diagram against the P content x in which the doped isovalent P atoms are treated as impurities. Furthermore, we show that our numericalmore » results can qualitatively compare with the experimental measurements.« less
High-pressure superconducting phase diagram of 6Li: Isotope effects in dense lithium
Schaeffer, Anne Marie; Temple, Scott R.; Bishop, Jasmine K.; Deemyad, Shanti
2015-01-01
We measured the superconducting transition temperature of 6Li between 16 and 26 GPa, and report the lightest system to exhibit superconductivity to date. The superconducting phase diagram of 6Li is compared with that of 7Li through simultaneous measurement in a diamond anvil cell (DAC). Below 21 GPa, Li exhibits a direct (the superconducting coefficient, α, Tc∝M−α, is positive), but unusually large isotope effect, whereas between 21 and 26 GPa, lithium shows an inverse superconducting isotope effect. The unusual dependence of the superconducting phase diagram of lithium on its atomic mass opens up the question of whether the lattice quantum dynamic effects dominate the low-temperature properties of dense lithium. PMID:25538300
Phase diagram of the isovalent phosphorous-substituted 122-type iron pnictides
Zhao, YuanYuan; Tai, Yuan -Yen; Ting, C. S.
2015-05-11
Recent experiments demonstrated that the isovalent doping system gives a similar phase diagram as the heterovalent doped cases. For example, with the phosphorous (P) doping, the magnetic order in BaFe_{2}(As_{1–x}P_{x})_{2} compound is first suppressed, then the superconductivity dome emerges to an extended doping region but eventually it disappears at large x. With the help of a minimal two-orbital model for both BaFe_{2}As_{2} and BaFe_{2}P_{2}, together with the self-consistent lattice Bogoliubov-de Gennes (BdG) equation, we calculate the phase diagram against the P content x in which the doped isovalent P atoms are treated as impurities. Furthermore, we show that our numerical results can qualitatively compare with the experimental measurements.
a Novel Method to Analyze Phase Diagrams for Traffics on the Crossroad
NASA Astrophysics Data System (ADS)
Li, Qi-Lang; Jiang, Rui; Wang, Bing-Hong; Liu, Mu-Ren
2012-10-01
Traffic flow at a single crossroad consisting of two perpendicular one-lane roads, treated earlier by Ishibashi and Fukui [J. Phys. Soc. Jpn.70, 2793 (2001); 70, 3747 (2001)], has been studied on the basis of the local occupation probability method. However, in this work, based on the novel theoretical analysis and computer simulations, we have studied this crossroad traffic model again and presented the same phase diagrams of traffic flow in the case of various maximum vehicle velocities. We have also derived the flow formulas in all regions in the phase diagrams, which are in good agreement with computer simulation results. Compared with the previous local occupation probability method, our analytical way is simpler and may be widely used for other traffic bottlenecks research.
Modification of the aluminium rich portion of the Nd-Al phase diagram
Kale, G.B.; Biswas, A.; Sharma, I.G.
1997-10-01
The phase diagrams of neodymium-aluminum binary systems have been studied extensively during the last three decades. Most common methods of preparation of Nd-Al alloy is by melting the component species according to the desired ratios followed by homogenization. However, these alloys can be prepared by other methods such as aluminothermic reduction of neodymium oxide or fused salt electrowinning. In the present work aluminothermic reduction of neodymium oxide with excess of aluminum was used to make the alloys. The melted alloys were characterized with the help of optical microscope, Electron Probe Micro Analyzer (EPMA) and by X-ray Diffractometer (XRD). Based on the results obtained, few modifications pertaining to aluminum rich side of neodymium-aluminum phase diagram are suggested.
Phase diagram of the uniaxial and biaxial soft-core Gay-Berne model
NASA Astrophysics Data System (ADS)
Berardi, Roberto; Lintuvuori, Juho S.; Wilson, Mark R.; Zannoni, Claudio
2011-10-01
Classical molecular dynamics simulations have been used to explore the phase diagrams for a family of attractive-repulsive soft-core Gay-Berne models [R. Berardi, C. Zannoni, J. S. Lintuvuori, and M. R. Wilson, J. Chem. Phys. 131, 174107 (2009)] and determine the effect of particle softness, i.e., of a moderately repulsive short-range interaction, on the order parameters and phase behaviour of model systems of uniaxial and biaxial ellipsoidal particles. We have found that isotropic, uniaxial, and biaxial nematic and smectic phases are obtained for the model. Extensive calculations of the nematic region of the phase diagram show that endowing mesogenic particles with such soft repulsive interactions affect the stability range of the nematic phases, and in the case of phase biaxiality it also shifts it to lower temperatures. For colloidal particles, stabilised by surface functionalisation, (e.g., with polymer chains), we suggest that it should be possible to tune liquid crystal behaviour to increase the range of stability of uniaxial and biaxial phases (by varying solvent quality). We calculate second virial coefficients and show that they are a useful means of characterising the change in effective softness for such systems. For thermotropic liquid crystals, the introduction of softness in the interactions between mesogens with overall biaxial shape (e.g., through appropriate conformational flexibility) could provide a pathway for the actual chemical synthesis of stable room-temperature biaxial nematics.
Orientation of Tie-Lines in the Phase Diagram of DOPC:DPPC:Cholesterol Model Biomembranes
Uppamoochikkal, Pradeep; Tristram-Nagle, Stephanie; Nagle, John F.
2010-01-01
We report the direction of tie-lines of coexisting phases in a ternary diagram of DOPC:DPPC:Cholesterol lipid bilayers, which has been a system of interest in the discussion of biological rafts. For coexisting Ld and Lo phases we find that the orientation angle α of the tie-lines increases as the cholesterol concentration increases and it also increases as temperature increases from T=15 °C to T=30 °C. Results at lower cholesterol concentrations support the existence of a different 2-phase coexistence region of Ld and So phases and the existence of a 3-phase region separating the two 2-phase regions. Our method uses the X-ray lamellar D-spacings observed in oriented bilayers as a function of varying hydration. Although this method does not obtain the ends of the tie-lines, it gives precise values (±1°) of their angles α in the ternary phase diagram. PMID:20968281
Phase diagram of the uniaxial and biaxial soft-core Gay-Berne model.
Berardi, Roberto; Lintuvuori, Juho S; Wilson, Mark R; Zannoni, Claudio
2011-10-01
Classical molecular dynamics simulations have been used to explore the phase diagrams for a family of attractive-repulsive soft-core Gay-Berne models [R. Berardi, C. Zannoni, J. S. Lintuvuori, and M. R. Wilson, J. Chem. Phys. 131, 174107 (2009)] and determine the effect of particle softness, i.e., of a moderately repulsive short-range interaction, on the order parameters and phase behaviour of model systems of uniaxial and biaxial ellipsoidal particles. We have found that isotropic, uniaxial, and biaxial nematic and smectic phases are obtained for the model. Extensive calculations of the nematic region of the phase diagram show that endowing mesogenic particles with such soft repulsive interactions affect the stability range of the nematic phases, and in the case of phase biaxiality it also shifts it to lower temperatures. For colloidal particles, stabilised by surface functionalisation, (e.g., with polymer chains), we suggest that it should be possible to tune liquid crystal behaviour to increase the range of stability of uniaxial and biaxial phases (by varying solvent quality). We calculate second virial coefficients and show that they are a useful means of characterising the change in effective softness for such systems. For thermotropic liquid crystals, the introduction of softness in the interactions between mesogens with overall biaxial shape (e.g., through appropriate conformational flexibility) could provide a pathway for the actual chemical synthesis of stable room-temperature biaxial nematics. PMID:21992294
A Preliminary Investigation of the Cr3Si-Mo Pseudo-Binary Phase Diagram
NASA Technical Reports Server (NTRS)
Dickerson, R. M.; Raj, S. V.; Locci, I. E.
1995-01-01
An investigation was undertaken to study the phase relations in Cr3Si alloyed with Mo varying from 10 to 83.5 wt. % of the material. Specimens were prepared from arc-melted buttons that were subsequently heat treated at 1673 K for 200 h and air quenched to room temperature to structures. Alloys containing more than 20 wt. % MO were primarily two-phase materials of M3Si and M5Si3, where M is (Cr,Mo). Three alloys contained less than 5% of a third phase, which also had the M5Si3 crystal structure. Differential thermal analysis (DTA) was performed on several specimens at temperatures up to 2073 K in order to determine a solidus curve for the M3Si phase. Since only one DTA peak was observed in each alloy, the M5Si3 phase must melt above 2073 K, the maximum temperature examined. A preliminary pseudo-binary phase diagram for (Cr,Mo)3Si and a portion of the 1673 K isothermal section of the Cr-Mo-Si ternary phase diagram are presented.
Structural phase diagram of Sr2-xCaxRuO4
NASA Astrophysics Data System (ADS)
Gutmann, Matthias; Radaelli, Paolo; Chapon, Laurent; Mandrus, David
2003-03-01
The structural phase diagram of Sr2-xCaxRuO4 has been mapped for 0
The ruthenium-yttrium system: An experimental calorimetric study with a phase diagram optimization
Selhaoui, N.; Bouirden, L.; Charles, J.; Gachon, J.C.; Kleppa, O.J.
1998-07-01
After an experimental determination of the standard enthalpies of formation of Ru{sub 0.67}Y{sub 0.33} and Ru{sub 0.286}Y{sub 0.714}, the Ru-Y system was numerically assessed with help of NANCYUN software to check the consistency between the experimental results and the phase diagram proposed in the literature.
Phase diagram of epitaxial ferromagnets: Erbium (0001) on sapphire (112¯0)
NASA Astrophysics Data System (ADS)
Durfee, C. S.; Flynn, C. P.
2000-10-01
We have accurately determined the elastic state and the magnetic phase diagram of epitaxially clamped Er on Al2O3 through the range of strong bulk magnetostriction. The elastic free energy is too small to explain the observed change of the Curie point. The additional required energy of ˜5% of the self-energy for full perpendicular magnetization must arise from differences of domain configuration between the magnetized bulk and the film.
Phase diagram of the hard-core Yukawa fluid within the integral equation method.
El Mendoub, E B; Wax, J-F; Jakse, N
2006-11-01
In this study, the integral equation method proposed recently by Sarkisov [J. Chem. Phys. 114, 9496 (2001).], which has proved accurate for continuous potentials, is extended successfully to the hard sphere potential plus an attractive Yukawa tail. By comparing the results of thermodynamic properties, including the liquid-vapor phase diagram, with available simulation data, it is found that this method remains reliable for this class of models of interaction often used in colloid science. PMID:17279956
Study of charge-phase diagrams for coupled system of Josephson junctions
NASA Astrophysics Data System (ADS)
Hamdipour, M.; Shukrinov, Y. U. M.
2010-11-01
Dynamics of stacked intrinsic Josephson junctions (IJJ) in the high-Tc superconductors is theoretically investigated. We calculate the current-voltage characteristics (CVC) of IJJ and study the breakpoint region on the outermost branch of the CVC for the stacks with 9 IJJ. A method for investigation of the fine structure in CVC of IJJ based on the recording the "phase-charge" diagrams is suggested. It is demonstrated that this method reflects the main features of the breakpoint region.
Phase diagram of S= 1 /2 two-leg XXZ spin-ladder systems
NASA Astrophysics Data System (ADS)
Hijii, Keigo; Kitazawa, Atsuhiro; Nomura, Kiyohide
2005-07-01
We investigate the ground-state phase diagram of the S=(1)/(2) two-leg XXZ spin-ladder system with an isotropic interchain coupling. In this model, there is the Berezinskii-Kosterlitz-Thouless transition which occurs at the XY -Haldane and XY -rung singlet phase boundaries. It was difficult to determine the transition line using traditional methods. We overcome this difficulty using the level spectroscopy method combined with the twisted boundary condition method, and we check the consistency. We find out that the phase boundary between XY phase and Haldane phase lies on Δ=0 line. And we show that there exist two different XY phases, which we can distinguish investigating a XX correlation function.
Liquid-crystal phase diagrams of binary mixtures of hard spherocylinders.
Cinacchi, Giorgio; Mederos, Luis; Velasco, Enrique
2004-08-22
We have built the liquid crystal phase diagram of several binary mixtures of freely rotating hard spherocylinders employing a second-order virial density functional theory with Parsons scaling, suitably generalized to deal with mixtures and smectic phases. The components have the same diameter and aspect ratio of moderate value, typical of many mesogens. Attention has been paid to smectic-smectic demixing and the types of arrangement that rods can adopt in layered phases. Results are shown to depend on the aspect ratio of the individual components and on the ratio of their lengths. Smectic phases are seen not to easily mix together at sufficiently high pressures. Layered phases where the longer rods are the majority component have a smectic-A structure. In the opposite case, a smectic-A(2) phase is obtained where the shorter particles populate the layers and the longer ones prefer to stay parallel to the latter in the interlayer region. PMID:15303954
Dark energy in six nearby galaxy flows: Synthetic phase diagrams and self-similarity
NASA Astrophysics Data System (ADS)
Chernin, A. D.; Teerikorpi, P.; Dolgachev, V. P.; Kanter, A. A.; Domozhilova, L. M.; Valtonen, M. J.; Byrd, G. G.
2012-09-01
Outward flows of galaxies are observed around groups of galaxies on spatial scales of about 1 Mpc, and around galaxy clusters on scales of 10 Mpc. Using recent data from the Hubble Space Telescope (HST), we have constructed two synthetic velocity-distance phase diagrams: one for four flows on galaxy-group scales and the other for two flows on cluster scales. It has been shown that, in both cases, the antigravity produced by the cosmic dark-energy background is stronger than the gravity produced by the matter in the outflow volume. The antigravity accelerates the flows and introduces a phase attractor that is common to all scales, corresponding to a linear velocity-distance relation (the local Hubble law). As a result, the bundle of outflow trajectories mostly follow the trajectory of the attractor. A comparison of the two diagrams reveals the universal self-similar nature of the outflows: their gross phase structure in dimensionless variables is essentially independent of their physical spatial scales, which differ by approximately a factor of 10 in the two diagrams.
Exact phase diagram of multi-orbital spin-fermion model for hole doped cuprates
NASA Astrophysics Data System (ADS)
Meetei, Oinam Nganba; Fischer, Mark; Lawler, Michael; Paramekanti, Arun; Kim, Eun-Ah
2015-03-01
Recent experiments revealing the ubiquitous presence of spin and charge ordered states in hole-doped cuprates have placed the study of broken symmetry states at the center of high Tc superconductivity research. Here we aim to understand the phase diagram of broken symmetry states using a simple model that captures the essence of hole doped cuprates. The model consists of itinerant quantum holes on oxygen p-orbitals coupled to classical Cu spins. It is amenable to sign problem free Monte-Carlo simulation allowing us to study finite temperature properties as well as unbiased determination of ground state spin and charge configuration. As a function of system parameters, we obtain a rich phase diagram. Our analysis provides a transparent and unifying picture for various charge and spin ordered states as arising from frustration of antiferromagnetic order due to hole doping, through exact finite temperature phase diagram of the model. Supported by the U.S. Department of Energy Grant DE-SC0010313.
Gold-copper nano-alloy, "Tumbaga", in the era of nano: phase diagram and segregation.
Guisbiers, Grégory; Mejia-Rosales, Sergio; Khanal, Subarna; Ruiz-Zepeda, Francisco; Whetten, Robert L; José-Yacaman, Miguel
2014-11-12
Gold-copper (Au-Cu) phases were employed already by pre-Columbian civilizations, essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an important catalyst. The knowledge of the phase diagram is critical to understanding the performance of a material. However, experimental determination of nanophase diagrams is rare because calorimetry remains quite challenging at the nanoscale; theoretical investigations, therefore, are welcomed. Using nanothermodynamics, this paper presents the phase diagrams of various polyhedral nanoparticles (tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron) at sizes 4 and 10 nm. One finds, for all the shapes investigated, that the congruent melting point of these nanoparticles is shifted with respect to both size and composition (copper enrichment). Segregation reveals a gold enrichment at the surface, leading to a kind of core-shell structure, reminiscent of the historical artifacts. Finally, the most stable structures were determined to be the dodecahedron, truncated octahedron, and icosahedron with a Cu-rich core/Au-rich surface. The results of the thermodynamic approach are compared and supported by molecular-dynamics simulations and by electron-microscopy (EDX) observations. PMID:25338111
Briggs, J; Caffrey, M
1994-01-01
The temperature-composition phase diagram of monomyristolein in water was constructed using x-ray diffraction. Low- and wide-angle diffraction patterns were collected from samples of fixed hydration as a function of temperature in the heating direction on x-ray-sensitive film and/or image plates. The phases identified in the system include the lamellar crystalline phase, the lamellar liquid crystalline phase, the fluid isotropic phase, and two inverted cubic phases. Particular attention has been devoted to the issues of phase equilibrium and phase boundary verification. Cubic phase undercooling was examined by adjusting the temperature of several samples in the cubic phase to a value where the lamellar liquid crystalline phase represents equilibrium behavior. Cooling-induced structure and phase changes were monitored continuously over a 30-min period by recording low-angle diffraction patterns from the samples using a streak camera. The cubic-to-lamellar transition rate decreased with increasing sample hydration. Additionally, the transition proceeded more rapidly at an incubation temperature of 25 degrees C compared to that at 0 degrees C. A mechanism is proposed that accounts for the hydration and temperature sensitivity of the phase transition under nonequilibrium conditions. Images FIGURE 1 FIGURE 7 PMID:8011891
Phase diagram and physical properties of iridium tetraboride from first principles.
Li, Xiaofeng; Wang, Haiyan; Lv, Jian; Liu, Zhongli
2016-05-14
Using both the swarm-intelligence-based CALYPSO method and the multi-algorithm-collaborative (MAC) algorithm for crystal structure prediction, three unexpected new phases (P63/mmc, C2/m and Cmca) of IrB4 are predicted. The P63/mmc phase is the ground-state structure under ambient conditions, while C2/m and Cmca phases form at high pressure. The phase stabilities, mechanical and electronic properties of the three new phases of IrB4 are investigated systematically. We firstly found that pressure stimulates IrB4 to undergo phase transition twice, P63/mmc phase to C2/m phase at 29 GPa and C2/m phase to Cmca at 99 GPa. Strikingly, the three phases are both dynamically and mechanically stable under ambient conditions. The high bulk and shear moduli and low Poisson's ratio for the three phases in IrB4 make IrB4 a promising low-compressible material. Detailed analysis of density of states and electronic local functions reveals that the covalent bonding of Ir-B and B-B is responsible for their structural stability and high hardness. Finally, the high-pressure and high-temperature phase diagram of IrB4 is established, where the triple point of phase transition for P63/mmc-, C2/m- and Cmca-IrB4 is at 60 GPa and 1930 K. PMID:27086903
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold
2016-01-01
Alkanethiolate monolayers on gold are important both for applications in nanoscience as well as fundamental studies of adsorption and self-assembly at metal surfaces. While considerable experimental effort has been put into understanding the phase diagram of these systems, theoretical work based on density functional theory (DFT) has long been hampered by the inability of conventional exchange-correlation functionals to describe dispersive interactions. In this work, we combine dispersion-corrected DFT calculations using the new vdW-DF-CX functional with the ab initio thermodynamics method to study the stability of dense standing-up and low-coverage lying-down phases on Au(111). We demonstrate that the lying-down phase has a thermodynamic region of stability starting from thiolates with alkyl chains consisting of n ≈ 3 methylene units. This phase emerges as a consequence of a competition between dispersive chain–chain and chain–substrate interactions, where the strength of the latter varies more strongly with n. A phase diagram is derived under ultrahigh-vacuum conditions, detailing the phase transition temperatures of the system as a function of the chain length. The present work illustrates that accurate ab initio modeling of dispersive interactions is both feasible and essential for describing self-assembled monolayers. PMID:27313813
Cluster Mean-Field Approach to the Steady-State Phase Diagram of Dissipative Spin Systems
NASA Astrophysics Data System (ADS)
Jin, Jiasen; Biella, Alberto; Viyuela, Oscar; Mazza, Leonardo; Keeling, Jonathan; Fazio, Rosario; Rossini, Davide
2016-07-01
We show that short-range correlations have a dramatic impact on the steady-state phase diagram of quantum driven-dissipative systems. This effect, never observed in equilibrium, follows from the fact that ordering in the steady state is of dynamical origin, and is established only at very long times, whereas in thermodynamic equilibrium it arises from the properties of the (free) energy. To this end, by combining the cluster methods extensively used in equilibrium phase transitions to quantum trajectories and tensor-network techniques, we extend them to nonequilibrium phase transitions in dissipative many-body systems. We analyze in detail a model of spin-1 /2 on a lattice interacting through an X Y Z Hamiltonian, each of them coupled to an independent environment that induces incoherent spin flips. In the steady-state phase diagram derived from our cluster approach, the location of the phase boundaries and even its topology radically change, introducing reentrance of the paramagnetic phase as compared to the single-site mean field where correlations are neglected. Furthermore, a stability analysis of the cluster mean field indicates a susceptibility towards a possible incommensurate ordering, not present if short-range correlations are ignored.
Effect of shape anisotropy on the phase diagram of the Gay-Berne fluid
NASA Astrophysics Data System (ADS)
Mishra, Pankaj; Ram, Jokhan
2005-07-01
We have used the density functional theory to study the effect of molecular elongation on the isotropic-nematic, isotropic-smectic A and nematic-smectic A phase transitions of a fluid of molecules interacting via the Gay-Berne intermolecular potential. We have considered a range of length-to-width parameter 3.0 ≤ x0 ≤ 4.0 in steps of 0.2 at different densities and temperatures. Pair correlation functions needed as input information in density functional theory are calculated using the Percus-Yevick integral equation theory. Within the small range of elongation, the phase diagram shows significant changes. The fluid at low temperature is found to freeze directly from isotropic to smectic A phase for all the values of x0 considered by us on increasing the density while the nematic phase stabilizes in between isotropic and smectic A phases only at high temperatures and densities. Both isotropic-nematic and nematic-smectic A transition density and pressure are found to decrease as we increase x0. The phase diagram obtained is compared with computer simulation result of the same model potential and is found to be in good qualitative agreement.
Effect of shape anisotropy on the phase diagram of the Gay-Berne fluid.
Mishra, Pankaj; Ram, Jokhan
2005-07-01
We have used the density functional theory to study the effect of molecular elongation on the isotropic-nematic, isotropic-smectic A and nematic-smectic A phase transitions of a fluid of molecules interacting via the Gay-Berne intermolecular potential. We have considered a range of length-to-width parameter 3.0 < or = x(0) < or = 4.0 in steps of 0.2 at different densities and temperatures. Pair correlation functions needed as input information in density functional theory are calculated using the Percus-Yevick integral equation theory. Within the small range of elongation, the phase diagram shows significant changes. The fluid at low temperature is found to freeze directly from isotropic to smectic A phase for all the values of x(0) considered by us on increasing the density while the nematic phase stabilizes in between isotropic and smectic A phases only at high temperatures and densities. Both isotropic-nematic and nematic-smectic A transition density and pressure are found to decrease as we increase x(0). The phase diagram obtained is compared with computer simulation result of the same model potential and is found to be in good qualitative agreement. PMID:16007371
Magnetic phase diagram of Sr1-xCaxCo2P2
NASA Astrophysics Data System (ADS)
Sugiyama, J.; Nozaki, H.; Umegaki, I.; Harada, M.; Higuchi, Y.; Ansaldo, E. J.; Brewer, J. H.; Imai, M.; Michioka, C.; Yoshimura, K.; Månsson, M.
2014-12-01
In order to study the phase diagram from a microscopic viewpoint, we have measured wTF- and ZF-μ+SR spectra for the Sr1-xCaxCo2P2 powder samples with x = 0, 0.2, 0.4, 0.5, 0.6, 0.8, and 1. Due to a characteristic time window and spatial resolution of μ+SR, the obtained phase diagram was found to be rather different from that determined by magnetization measurements. That is, as x increases from 0, a Pauli-paramagnetic phase is observed even at the lowest T measured (1.8 K) until x = 0.4, then, a spin-glass like phase appears at 0.5 <= x <= 0.6, and then, a phase with wide field distribution probably due to incommensurate AF order is detected for x = 0.8, and finally, a commensurate A-type AF ordered phase (for x = 1) is stabilized below TN ~ 80 K. Such change is most likely reasonable and connected to the shrink of the c-axis length with x, which naturally enhances the magnetic interaction between the two adjacent Co planes.
Phase diagram study of a dimerized spin-S zig-zag ladder.
Matera, J M; Lamas, C A
2014-08-13
The phase diagram of a frustrated spin-S zig-zag ladder is studied through different numerical and analytical methods. We show that for arbitrary S, there is a family of Hamiltonians for which a fully-dimerized state is an exact ground state, being the Majumdar-Ghosh point for a particular member of the family. We show that the system presents a transition between a dimerized phase to a Néel-like phase for S = 1/2, and spiral phases can appear for large S. The phase diagram is characterized by means of a generalization of the usual mean field approximation. The novelty in the present implementation is to consider the strongest coupled sites as the unit cell. The gap and the excitation spectrum is analyzed through the random phase approximation. Also, a perturbative treatment to obtain the critical points is discussed. Comparisons of the results with numerical methods like the Density Matrix Renormalization Group are also presented. PMID:25054411
Phase Diagram of the Frustrated Square-Lattice Hubbard Model: Variational Cluster Approach
NASA Astrophysics Data System (ADS)
Misumi, Kazuma; Kaneko, Tatsuya; Ohta, Yukinori
2016-06-01
The variational cluster approximation is used to study the frustrated Hubbard model at half filling defined on the two-dimensional square lattice with anisotropic next-nearest-neighbor hopping parameters. We calculate the ground-state phase diagrams of the model in a wide parameter space for a variety of lattice geometries, including square, crossed-square, and triangular lattices. We examine the Mott metal-insulator transition and show that, in the Mott insulating phase, magnetic phases with Néel, collinear, and spiral orders appear in relevant parameter regions, and in an intermediate region between these phases, a nonmagnetic insulating phase caused by the quantum fluctuations in the geometrically frustrated spin degrees of freedom emerges.
Phase Diagram of Two-Dimensional Polar Condensates in a Magnetic Field
James, A. J. A.; Lamacraft, A.
2011-04-08
Spin-1 condensates in the polar (antiferromagnetic) phase in two dimensions are shown to undergo a transition of the Ising type, in addition to the expected Kosterlitz-Thouless (KT) transition of half-vortices, due to the quadratic Zeeman effect. We establish the phase diagram in terms of temperature and the strength of the Zeeman effect using Monte Carlo simulations. When the Zeeman effect is sufficiently strong, the Ising and KT transitions meet. For very strong Zeeman field the remaining transition is of the familiar integer KT type.
Scratched-XY Universality and Phase Diagram of Disordered 1D Bosons in Optical Lattice
NASA Astrophysics Data System (ADS)
Yao, Zhiyuan; Pollet, Lode; Prokof'ev, Nikolay; Svistunov, Boris
The superfluid-insulator quantum phase transition in a 1D system with weak links belongs to the so-called scratched-XY universality class, provided the irrenormalizable exponent ζ characterizing the distribution of weak links is smaller than 2 / 3 . With a combination of worm-algorithm Monte Carlo simulations and asymptotically exact analytics, we accurately trace the position of the scratched-XY critical line on the ground-state phase diagram of bosonic Hubbard model at unity filling. In particular, we reveal the location of the tricritical point separating the scratched-XY criticality from the Giamarchi-Schulz one.
Phase diagram of the Pr-Mn-O system in composition-temperature-oxygen pressure coordinates
NASA Astrophysics Data System (ADS)
Vedmid', L. B.; Yankin, A. M.; Fedorova, O. M.; Kozin, V. M.
2016-05-01
The phase relations in the Pr-Mn-O system were studied by the static method at lowered oxygen pressure in combination with thermal analysis and high-temperature X-ray diffraction. The equilibrium oxygen pressure in dissociation of PrMn2O5 and PrMnO3 was measured, and the thermodynamic characteristics of formation of these compounds from elements were calculated. The P- T- x phase diagram of the Pr-Mn-O system was constructed in the "composition-oxygen pressure-temperature" coordinates.
Charge-density wave and magnetic phase diagram of chromium alloys
Fishman, R.S.; Jiang, X.W.
1996-08-08
The magnetic phase diagrams of all dilute Cr alloys can be explained by a simple theoretical model with coupled spin- and charge-density waves and a finite electron reservoir. If the charge-density wave and electron reservoir are sufficiently large, the paramagnetic to commensurate spin-density wave transition becomes strongly first order, as found in Cr{sub 1- x}Fe{sub x} and Cr{sub 1-x}Si{sub x} alloys. The observed discontinuity of the slope dT{sub N}/dx at the triple point and the bending of the CI phase boundary are also natural consequences of this model.
Determination of QCD phase diagram from the imaginary chemical potential region
Sakai, Yuji; Kashiwa, Kouji; Yahiro, Masanobu; Kouno, Hiroaki; Matsuzaki, Masayuki
2009-05-01
We test the reliability of the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model, comparing the model result with the lattice data at nonzero imaginary chemical potential. The PNJL model with the vector-type four-quark and scalar-type eight-quark interactions reproduces the lattice data on the pseudocritical temperatures of the deconfinement and chiral phase transitions. The QCD phase diagram in the real chemical potential region is predicted by the PNJL model. The critical end point survives, even if the vector-type four-quark interaction is taken into account.
The ammonia-water phase diagram and its implications for icy satellites
NASA Technical Reports Server (NTRS)
Johnson, M. L.; Nicol, M.
1986-01-01
A Holzapfel-type diamond anvil cell is used to determine the NH3 - H2O phase diagram in the region from 0 to 33 mole percent NH3, 240 to 370 K, and 0 to 5 GPa. The following phases were identified: liquid; water ices Ih, III, V, VI, VII, and VIII; ammonia monohydrate, NH3.H2O; and ammonia dihydrate NH3.2H2O. Ammonia dihydrate becomes prominent at moderate pressures (less than 1 GPa), with planetologically significant implications, including the possibility of layering in Titan's magma ocean.
Temperature-pressure phase diagram of CeCoSi: Pressure-induced high-temperature phase
NASA Astrophysics Data System (ADS)
Lengyel, E.; Nicklas, M.; Caroca-Canales, N.; Geibel, C.
2013-10-01
We have studied the temperature-pressure phase diagram of CeCoSi by electrical-resistivity experiments under pressure. Our measurements revealed a very unusual phase diagram. While at low pressures no dramatic changes and only a slight shift of the Neél temperature TN (≈10 K) are observed, at about 1.45 GPa a sharp and large anomaly, indicative of the opening of a spin-density wave gap, appears at a comparatively high temperature TS≈38 K. With further increasing pressure, TS shifts rapidly to low temperatures and disappears at about 2.15 GPa, likely continuously in a quantum critical point, but without evidence for superconductivity. Even more surprisingly, we observed a clear shift of TS to higher temperatures upon applying a magnetic field. We discuss two possible origins for TS: magnetic ordering of Co and a metaorbital type of transition of Ce.
Phase diagram of the CF{sub 4} monolayer and bilayer on graphite
Thomas, Petros; Hess, George B.
2014-05-21
We report an experimental study of physisorbed monolayers and bilayers of CF{sub 4} on graphite using infrared reflection absorption spectroscopy supplemented by ellipsometry. The symmetric C–F stretch mode ν{sub 3} near 1283 cm{sup −1} in the gas is strongly blue shifted in the film by dynamic dipole coupling. This blue shift provides a very sensitive measure of the inter-molecular spacing in the monolayer and, less directly, in the bilayer. We find that important corrections are necessary to the volumetric coverage scales used in previous heat capacity and x-ray diffraction studies of this system. This requires quantitative and some qualitative changes to the previously proposed phase diagram. We find evidence for a new phase transition in the middle of the hexagonal incommensurate region and construct new phase diagrams in both the variables coverage-temperature and chemical potential-temperature. We determine the compressibility and thermal expansion in the low-pressure hexagonal incommensurate phase and values for the entropy change in several phase transitions. Below about 55 K there is evidence of solution of up to 7% of an impurity, most likely CO, in our monolayer but not the bilayer film.
The Role of the Cluster Variation Method in the First Principles Calculation of Phase Diagrams
NASA Astrophysics Data System (ADS)
Sanchez, J. M.; Becker, J. D.
The Cluster Variation Method (CVM) proposed by Professor Kikuchi to study cooperative phenomena in solids has played a major role in the development of phenomenological and first principles theories of phase equilibrium. The CVM provides an accurate and rigorous framework for the study of the configurational thermodynamics of alloys. As such, the method has been a powerful tool in the quest for insight into the main contributions to alloy phase stability and in the interpretation of complex and extensive experimental data. The early successes of the CVM have also been instrumental in the development of ab-initio methods for the reliable description of phase equilibrium and, in particular, of phase diagrams. These new developments have relied heavily on the CVM and on the theoretical ideas put forth over 40 years ago by Professor Kikuchi. Here, we review the use of the CVM in the first-principles computation of phase diagrams, and present results for the Zr-Nb system. The theory that emerges is one that incorporates the calculation of total energies in the local density approximation, configurational entropies using the CVM, and vibrational modes in the Debye-Grüneisen approximation.
Modulated systems in external fields: Conditions for the presence of reentrant phase diagrams
NASA Astrophysics Data System (ADS)
Mendoza-Coto, Alejandro; Billoni, Orlando V.; Cannas, Sergio A.; Stariolo, Daniel A.
2016-08-01
We introduce a coarse-grained model capable of describing the phase behavior of two-dimensional ferromagnetic systems with competing exchange and dipolar interactions, as well as an external magnetic field. An improved expression for the mean-field entropic contribution allows us to compute the phase diagram in the whole temperature versus external field plane. We find that the topology of the phase diagram may be qualitatively different depending on the ratio between the strength of the competing interactions. In the regime relevant for ultrathin ferromagnetic films with perpendicular anisotropy we confirm the presence of inverse-symmetry breaking from a modulated phase to a homogeneous one as the temperature is lowered at constant magnetic field, as reported in experiments. For other values of the competing interactions we show that reentrance may be absent. Comparing thermodynamic quantities in both cases, as well as the evolution of magnetization profiles in the modulated phases, we conclude that the reentrant behavior is a consequence of the suppression of domain wall degrees of freedom at low temperatures at constant fields.
γ- and α-Ce phase diagram: First-principle calculation
NASA Astrophysics Data System (ADS)
Lin, Zhang; Ying-Hua, Li; Xue-Mei, Li; Zu-Gen, Zhang; Xiang-Ping, Ye; Ling-Cang, Cai
2016-03-01
Controversies about the phase diagram for the isostructural γ ↔ α phase transition of cerium have long been standing out for several decades. To seek insight into the problems, high-precision equations of state (EOS) for γ- and α-cerium are constructed based on first-principle calculation. Versus previous works, the strong anharmonic effects of ion vibration and the variation of magnetism of γ-cerium are stressed. The new EOS generally agrees well with experimental data regarding thermodynamics, phase diagrams, and phase transitions. However, new EOS predicts that another part of phase boundary in pressure-temperature space may exist except for the commonly known boundary. In addition, the well-known critical point seems to be a critical point for γ-cerium to translate from a stable state to an unstable state. Project supported by the National Natural Science Foundation of China (Grant Nos. 11272293 and U1230201), the Defense Industrial Technology Development Program (Grant No. B1520132001), and the Foundation of National Key Laboratory of Shock Wave and Detonation Physics of China (Grant No. 9140C670301140C67283).
NASA Astrophysics Data System (ADS)
Chatterjee, Niranjan D.; Krüger, Ralf; Haller, Gerd; Olbricht, Walter
An internally consistent thermodynamic dataset has been derived for 148 endmember phases (145 solids and 3 fluids) comprising the elements Li, Na, K, Be, Mg, Ca, Ti, Cr, Mn, Fe, Zn, Al, Si, C, H, and O. This has been achieved by simultaneous treatment of phase property (like standard enthalpy of formation, standard entropy, molar heat capacity, molar volume, thermal expansivity, bulk modulus etc.) and reaction reversal data by the Bayesian method. The theory underlying the approach, and the computational methods involved, are briefly outlined. (For the benefit of readers unfamiliar with inference statistics, the basic concepts of the Bayes method are also presented in such a way that they can be grasped intuitively.) Although not yet addressed, this method can be extended to refine the thermodynamic mixing properties of crystalline solutions. The sources of the input data, culled from the literature, are summarized in the Appendix. The resulting database is succinctly documented in this paper. It includes the enthalpies of formation and entropies, their uncertainties, and the correlation among them. The database allows calculation of P-T, T-XCO2, P-XCO2, and T-fO2 sections, with error propagation into the computed phase diagrams on a routine basis. A user-friendly computer program has been written to generate such phase diagrams. It is public domain software. The software and the thermodynamic database (which includes a complete documentation of the thermodynamic data above and beyond those listed (Table 2, here) may be downloaded from the web site http://homepage.ruhr-uni-bochum.de/niranjan.chatterjee/Index.htm. Examples of computed phase diagrams are given to illustrate the quality of the data and the capabilities of the software.
The Na-Cu-O phase diagram in the Cu-rich part
NASA Astrophysics Data System (ADS)
Kulakov, Andrei B.; Maljuk, Andrei N.; Sofin, Mikhail; Lin, Chengtian T.; Keimer, Bernhard; Jansen, Martin
2004-10-01
We report the thermogravimetry data of NaCu2O2 and NaCuO compounds in Ar/O2 gas mixtures with different oxygen contents accompanied by X-ray analysis. Preliminary synthetic approaches for compounds in the Na-Cu-O system were developed. Combined with X-ray diffractometry of a number of specimens synthesized with compositions corresponding to the oxygen-poor area of diagram, these data enabled us to determine the Cu-rich part of the Na-Cu-O phase diagram. The low-stability-limit line of NaCu2O2 in lg(pO2)-1/T axes has been established. The Cu2O-NaCuO eutectic is considered as a possible flux for NaCu2O2 single crystal growth.
Phase diagram of rod-coil diblock copolymer melts by self-consistent field theory
NASA Astrophysics Data System (ADS)
Yan, Dadong; Tang, Jiuzhou; Jiang, Ying; Zhang, Xinghua; Chen, Jeff
A unified phase diagram is presented for rod-coil diblock copolymer melts in the isotropic phase regime as a function of the asymmetric parameter. The study is based on free-energy calculation, which incorporates three-dimensional spatial variations of the volume fraction with angular dependence. The wormlike-chain model is used in a self-consistent field treatment. Body-centered cubic, A15, hexagonal, gyroid, and lamellar structures where the rod segments are packed inside the convex rod-coil interface are found stable. As the conformational asymmetric parameter increases, the A15 phase region expands and the gyroid phase region reduces. The stability of the structures is analyzed by concepts such as packing frustration, spinodal limit, and interfacial curvature.
NASA Astrophysics Data System (ADS)
Clay, Raymond; Morales, Miguel; Bonev, Stanimir
Lithium at ambient conditions is the simplest alkali metal and exhibits textbook nearly-free electron character. However, increased core/valence electron overlap under compression leads to surprisingly complex behavior. Dense lithium is known to posses a maximum in the melting line, a metal to semiconductor phase transition around 80GPa, reemergent metallicity around 120GPa, and low coordination solid and liquid phases. In addition to its complex electronic structure at high pressure, the atomic mass of lithium is low enough that nuclear quantum effects could have a nontrivial impact on its phase diagram. Through a combination of density functional theory based path-integral and classical molecular dynamics simulations, we have investigated the impact of both nuclear quantum effects and anharmonicity on the melting line and solid phase boundaries. Additionally, we have determined the robustness of previously predicted tetrahedral clustering in the dense liquid to the inclusion of nuclear quantum effects and approximate treatment of electronic exchange-correlation effects.
The structure and phase diagram of Langmuir films of alcohols on mercury.
Kraack, H; Ocko, B M; Pershan, P S; Sloutskin, E; Tamam, L; Deutsch, M
2004-06-22
The coverage-dependent phase behavior of molecular films of alcohols (CH3(CH2)n-2CH2OH, denoted as CnOH) on mercury was studied for chain lengths 8 < or = n < or = 28, using surface tensiometry and surface specific X-ray methods. Phases with surface-normal-oriented molecules are found at high coverage, showing the CS, S, and LS phases found also on water. Phases comprising surface parallel molecules, which do not exist on water, are found here at low coverage. For the lowest coverage a two-dimensional gas phase is found, followed, upon increasing the coverage, by an n-dependent sequence of condensed phases of up to four layers of surface-parallel molecules before converting to the surface-normal phases. In contrast with the surface-normal phases, all of the surface-parallel phases are found to lack long-range order in the surface-parallel direction. Adsorption energies are derived from the phase diagram for the alkyl chain and the alcohol headgroup. PMID:15986677
The new Metals and Alloys Indexes -- Search Manual: A phase diagram research tool
Mueller, M.H.; Wallace, P.L.; Huang, T.C.; Dann, J.N.
1993-12-31
A new Metals and Alloys (M&A) Indexes to the Powder Diffraction File (PDF) has been developed. These indexes will be immediately useful to material scientists because the indexes share many features with references such as Hansen, Elliot, Shunk, Pearson, and Villars and Calvert. These indexes, as contained in the Search Manual, may be used independently or in conjunction with the Powder Diffraction File. The book contains four indexes: two contain data for all materials in the M&A PDF, and two contain supporting data. The permuted-sort Alphabetical Formula Index brings together all entries containing a given element in alphabetical formula order. It has n entries for an n-component material and a straight-line format for the element being sorted to simplify reading the index. Thus, chemical knowledge can make identifications easier. Further, within binary and ternary phase diagrams, phases are listed in compositional order to facilitate direct use in phase diagram research. The Pearson Symbol Code Index has entries arranged in order of the Pearson Symbol Code, hence one can find all the materials with a given structure, and if desired, compare their atomic contents and lattice parameters. The latter are in the standard Crystal Data setting to aid in structural comparisons. The Common Names Index cross-references common metallurgical names, such as austenite or cementite, to the appropriate PDF data. The Strukturbericht Symbol Index cross-references Strukturbericht Symbols and the equivalent Pearson Symbols and Structure Prototypes. Examples of the uses of this index in phase diagram research are given.
Quantum path-integral study of the phase diagram and isotope effects of neon.
Ramírez, R; Herrero, C P
2008-11-28
The phase diagram of natural neon has been calculated for temperatures in the range of 17-50 K and pressures between 10(-2) and 2 x 10(3) bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the separate free energy of each phase as a function of temperature. Thus, for a given pressure, the coexistence temperature was obtained by the condition of equal free energy of coexisting phases. The free energy was calculated by using nonequilibrium techniques such as adiabatic switching and reversible scaling. The phase diagram obtained by classical Monte Carlo simulations has been compared to that obtained by quantum path-integral simulations. Quantum effects related to the finite mass of neon cause that coexistence lines are shifted toward lower temperatures when compared to the classical limit. The shift found in the triple point amounts to 1.5 K, i.e., about 6% of the triple-point temperature. The triple-point isotope effect has been determined for (20)Ne, (21)Ne, (22)Ne, and natural neon. The simulation data show satisfactory agreement to previous experimental results, which report a shift of about 0.15 K between triple-point temperatures of (20)Ne and (22)Ne. The vapor pressure isotope effect has been calculated for both solid and liquid phases at triple-point conditions. The quantum simulations predict that this isotope effect is larger in the solid than in the liquid phase, and the calculated values show nearly quantitative agreement to available experimental data. PMID:19045868
Phase Diagram Calculation and Analyze on Cast High-Boron High-Speed Steel
NASA Astrophysics Data System (ADS)
Yang, Yong-wei; Fu, Han-guang; Lei, Yong-ping; Wang, Kai-ming; Zhu, Li-long; Jiang, Liang
2016-02-01
The equilibrium phases of high-boron high-speed steel whose compositions are 0-3.0% B, 0.2-0.8% C, 4.0-8.0% Cr, 2.0-4.0% Mo, 0.5-1.5% Al, 0.5-1.5% Si, 0-1.0% Mn, and 0.5-1.5% V were calculated and vertical section pseudo-binary phase diagrams were drawn by Thermo-Calc software. The phase transformation and carbides precipitation temperatures were measured by using differential scanning calorimetry. The type of carbides and matrix of the as-cast specimens were determined by using x-ray diffraction. Meanwhile, the shape and the number of carbides in the different specimens were detected by using optical microscope and scanning electron microscope. The influence of boron, carbon, aluminum, and chromium elements on equilibrium phase diagrams was discussed. The calculation results obtained from Thermo-Calc software are agreed with the ones from experiments. This work provides a practical method for engineers and researchers in related areas.
H2SO4/HNO3/H2O Phase Diagram in Regions of Stratospheric Importance
NASA Astrophysics Data System (ADS)
Beyer, K. D.; Hansen, A. R.; Raddatz, N.
2003-12-01
We have investigated the region of the H2SO4/HNO3/H2O ternary liquid/solid phase diagram bounded by ice, nitric acid trihydrate (NAT), and sulfuric acid tetrahydrate (SAT) using differential scanning calorimetry (DSC) and infrared spectroscopy of thin films. We report measurements and analysis of the eutectic melting curves in the ternary system of the hydrates mentioned as well as the temperature of the eutectics: ice/SAT/NAT, ice/sulfuric acid hemihexahydrate (SAH)/NAT, and SAT/NAT. We report for the first time an analysis of the content of the solid phase of completely frozen samples and find that sulfuric acid octahydrate (SAO) is often present in frozen ternary samples and can be a significant portion of the solid phase. We provide a description of how the melting path of a frozen ternary sample can be predicted using the ternary phase diagram. We have parameterized our melting point data and provide equations to generate the ternary melting surface. Finally, we compare our results to the historic work of Carpenter & Lehrmann (Carpenter, C. D.; Lehrman, A. Trans. AIChE 1925, 17, 35) and to other more recent work.
Vapour-liquid phase diagram for an ionic fluid in a random porous medium.
Holovko, M F; Patsahan, O; Patsahan, T
2016-10-19
We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard spheres, the so-called restricted primitive model (RPM). Considering the matrix-fluid system as a partly-quenched model, we develop a theoretical approach which combines the method of collective variables with the extension of the scaled-particle theory (SPT) for a hard-sphere fluid confined in a disordered hard-sphere matrix. The approach allows us to formulate the perturbation theory using the SPT for the description of the thermodynamics of the reference system. The phase diagrams of the RPM in matrices of different porosities and for different size ratios of matrix and fluid particles are calculated in the random-phase approximation and also when the effects of higher-order correlations between ions are taken into account. Both approximations correctly reproduce the basic effects of porous media on the vapour-liquid phase diagram, i.e. with a decrease of porosity the critical point shifts towards lower fluid densities and lower temperatures and the coexistence region gets narrower. For the fixed matrix porosity, both the critical temperature and the critical density increase with an increase of size of matrix particles and tend to the critical values of the bulk RPM. PMID:27548356
Phase diagram in a Nb/[Co/Pt]n bilayer with tunable domain width
NASA Astrophysics Data System (ADS)
Zhu, Leyi; Chien, Chia-Ling; Cieplak, Marta Z.
2010-03-01
Exploiting the stripe domain pattern in ferromagnets with perpendicular magnetic anisotropy (PMA), we investigate the influence of domain width in the [Co/Pt]n multilayer with PMA on the nucleation of superconductivity in the Nb film, where a thin insulating layer separates the Nb and the [Co/Pt]n to avoid proximity effects. We employ a novel demagnetization procedure on a single Nb/[Co/Pt]n multilayer to reversibly tune the domain width. This allows us to explore the phase diagram using only one sample without the unavoidable variations when multiple samples are involved. We find that tuning the domain width in [Co/Pt]n dramatically alters the dependence of the critical temperature Tc on the external magnetic field Hext in the Nb layer. By tuning the domain width, we observe a continuous evolution of the phase boundary Tc(H), from a non-linear dependence with a single maximum at Hext= 0 for small domain widths, to an reentrant phase boundary line with multiple Tc peaks for wider domains. Our results provide an experimental confirmation of the theoretical predictions of strong dependence of superconductivity nucleation on the magnetic domain size [1]. We demonstrate a unique method to determine the superconducting phase diagram by reversibly tuning the characteristics of a single sample. [1] A. Yu. Aladyshkin et al., Phys. Rev. B 68, 184508 (2003).
Phase diagram of a cyclic predator-prey model with neutral-pair exchange.
Guisoni, Nara C; Loscar, Ernesto S; Girardi, Mauricio
2013-08-01
In this paper we obtain the phase diagram of a four-species predator-prey lattice model by using the proposed gradient method. We consider cyclic transitions between consecutive states, representing invasion or predation, and allowed the exchange between neighboring neutral pairs. By applying a gradient in the invasion rate parameter one can see, in the same simulation, the presence of two symmetric absorbing phases, composed by neutral pairs, and an active phase that includes all four species. In this sense, the study of a single-valued interface and its fluctuations give the critical point of the irreversible phase transition and the corresponding universality classes. Also, the consideration of a multivalued interface and its fluctuations bring the percolation threshold. We show that the model presents two lines of irreversible first-order phase transition between the two absorbing phases and the active phase. Depending on the value of the system parameters, these lines can converge into a triple point, which is the beginning of a first-order irreversible line between the two absorbing phases, or end in two critical points belonging to the directed percolation universality class. Standard simulations for some characteristic values of the parameters confirm the order of the transitions as determined by the gradient method. Besides, below the triple point the model presents two standard percolation lines in the active phase and above a first-order percolation transition as already found in other similar models. PMID:24032801
Phase diagram and collective excitations in an excitonic insulator from an orbital physics viewpoint
NASA Astrophysics Data System (ADS)
Nasu, Joji; Watanabe, Tsutomu; Naka, Makoto; Ishihara, Sumio
2016-05-01
An excitonic-insulating system is studied from a viewpoint of the orbital physics in strongly correlated electron systems. An effective model Hamiltonian for low-energy electronic states is derived from the two-orbital Hubbard model with a finite-energy difference corresponding to the crystalline-field splitting. The effective model is represented by the spin operators and the pseudospin operators for the spin-state degrees of freedom. The ground-state phase diagram is analyzed by the mean-field approximation. In addition to the low-spin state and high-spin state phases, two kinds of the excitonic-insulating phases emerge as a consequence of the competition between the crystalline-field effect and the Hund coupling. Transitions to the excitonic phases are classified to an Ising-type transition resulted from a spontaneous breaking of the Z2 symmetry. Magnetic structures in the two excitonic-insulating phases are different from each other: an antiferromagnetic order and a spin nematic order. Collective excitations in each phase are examined using the generalized spin-wave approximation. Characteristics in the Goldstone modes in the excitonic-insulating phases are studied through the calculations of the dynamical correlation functions for the spins and pseudospin operators. Both the transverse and longitudinal spin excitation modes are active in the two excitonic-insulating phases in contrast to the low-spin state and high-spin state phases. Relationships of the present results to the perovskite cobalt oxides are discussed.
Phase Diagram of Bilayer 2D Electron Systems at νT = 1
NASA Astrophysics Data System (ADS)
Champagne, Alexandre
2009-03-01
Bilayer 2D electron systems at total filling fraction νT = 1 and small interlayer spacing can support a strongly correlated phase which exhibits spontaneous interlayer phase coherence and may be described as an excitonic Bose condensate. We use electron interlayer tunnelling and transport to explore the phase diagram of bilayer 2D electron systems at νT = 1, and find that phase transitions between the excitonic νT = 1 phase and bilayer states which lack significant interlayer correlations can be induced in three different ways: by increasing the effective interlayer spacing, d/l, the temperature, T, or the charge imbalance, δν=ν1-ν2. First, for the balanced (δν = 0) system we find that the amplitude of the resonant tunneling in the coherent νT = 1 phase obeys an empirical power law scaling versus d/l at various T, and the layer separation where the tunneling disappears scales linearly with T. Our results [1] offer strong evidence that a finite temperature phase transition separates the balanced interlayer coherent phase from incoherent phases which lack strong interlayer correlations. Secondly, we observe [2] that close to the phase boundary the coherent νT = 1 phase can be absent at δν = 0, present at intermediate δν, and absent again at large δν, thus indicating an intricate phase competition between it and incoherent quasi-independent layer states. Lastly, at δν = 1/3 we report [2] the observation of a direct phase transition between the coherent νT = 1 bilayer integer quantum Hall phase and the pair of single layer fractional quantized Hall states at ν1 = 2/3 and ν2 = 1/3.[4pt] [1] A.R. Champagne, et al., Phys. Rev. Lett. 100, 096801 (2008).[0pt] [2] A.R. Champagne, et al, Phys. Rev. B 78, 205310 (2008)
P-T phase diagram of a holographic s+p model from Gauss-Bonnet gravity
NASA Astrophysics Data System (ADS)
Nie, Zhang-Yu; Zeng, Hui
2015-10-01
In this paper, we study the holographic s+p model in 5-dimensional bulk gravity with the Gauss-Bonnet term. We work in the probe limit and give the Δ-T phase diagrams at three different values of the Gauss-Bonnet coefficient to show the effect of the Gauss-Bonnet term. We also construct the P-T phase diagrams for the holographic system using two different definitions of the pressure and compare the results.
NASA Astrophysics Data System (ADS)
Rybin, Mikhail V.; Filonov, Dmitry S.; Samusev, Kirill B.; Belov, Pavel A.; Kivshar, Yuri S.; Limonov, Mikhail F.
2016-04-01
We introduce a concept of phase transitions between photonic crystals and all-dielectric metamaterials suggesting a phase diagram that places two classes of such artificial structures on a common parameter plane.1 We consider photonic crystals and all-dielectric metamaterials composed of the similar structural elements and arranged in the similar geometry of a two-dimensional (2D) square lattice of dielectric cylinders of large dielectric permittivity. Such structures can display negative magnetic permeability in the TE-polarization due to the Mie resonance that occurs below the lowest Bragg resonance.2 We define a point of transition from photonic crystals to all-dielectric metamaterials as a point when the lowest Mie resonance splits from the lowest Bragg resonance creating the lowest photonic gap. Based on the numerical results, we construct the phase diagram photonic crystals - all- dielectric metamaterials for the 2D square lattice of circular rods for the TE polarization. We have verified our theoretical concept experimentally by engineering a "metacrystal" composed of glass tubes filled with water forming a 2D square lattice with a variable lattice constant.
NASA Astrophysics Data System (ADS)
Gallino, Isabella
Due to the aluminum industry demands, a large effort has recently been devoted to the development of special alloys to be used as inert anodes for a newly designed aluminum reduction cell. The implementation of this new technology aims at the replacement of the graphite anodes that have been used for over 100 years in aluminum smelting, which would reduce fossil carbon consumption, and eliminate the emission of carbon dioxide and of perfluorocarbons. Ternary alloys containing copper, nickel, and iron have been the subject of the research activities. The present research focused on the stability of the Cu-Ni-Fe alloys at high temperatures in oxidizing and fluoridating environments. The experimental methods included thermodynamic calculations of the phase diagram (Thermocalc), optical microscopy and microprobe microstructural and chemical investigations (EMPA), small-angle neutron scattering (SANS), differential thermal analysis (DTA), and air-oxidation studies. The results have led to the optimization of the Cu-Ni-Fe ternary phase diagram and to an extensive study of the thermodynamics and kinetics of the spinodal decomposition and discontinuous reactions occurring during ageing as a function of alloy composition. The oxidizing reactions occurring in air at high temperatures at the surface of the alloys have been also discussed in terms of thermodynamic and kinetic laws. The phase formation in a fluorine containing environment as encountered in an aluminum electrolytic cell is predicted using principles of physical chemistry.
Phase diagrams of hybrid carrageenans extracted from Ahnfeltiopsis devoniensis and Chondrus crispus.
Torres, M D; Azevedo, G; Hilliou, L
2016-01-20
NaCl and KCl phase diagrams of two kappa/iota-hybrid carrageenans (KI) are established, and the rheological properties of obtained solutions and gels are reported. KI were extracted from Ahnfeltiopsis devoniensis and Chondrus crispus seaweeds and showed different chemical composition, 48 mol% of kappa carrageenan (K) and 52 mol% of iota carrageenan (I), and 78 mol% of K and 22 mol% of I, respectively. Phase diagrams are systematically compared those of blends of commercial K and I (K+I) showing equivalent chemical compositions. Results confirm that KI clearly differ from mixtures of K and I. K+I form gels at lower polysaccharide concentration and ionic strength, and exhibit gel separation from a liquid phase when large amount (>0.1 mol/L) of KCl is used. In contrast, no syneresis was found in KI gels formed under similar conditions. Both KI and K+I gels are strain hardening, and show a concentration scaling of the elasticity with exponents ranging from 1.1 to 3.2 depending on the type of salt and ionic strength. The strain at break of KI gels does not show salt specificity and is similar to the strain at break of K+I gels in KCl under similar salt and polysaccharide concentrations. K+I gels in NaCl are more fragile than in KCl, thus showing salt specificity. PMID:26572375
NASA Astrophysics Data System (ADS)
Solis, Francisco J.
2002-11-01
Dilute solutions of strongly charged polymer electrolytes undergo, upon addition of multivaltent salt to the solutions, a phase transition from extended to collapsed or bundled conformations. Upon further addition of salt they experience a second transition, a redissolution back into extended conformations. This paper presents a theoretical study of the structure and properties of the phase diagram of these solutions. On the basis of phenomenological observations a schematic phase diagram is constructed that allows a simple and explicit determination of the direction of the tie lines within the coexistence region. The actual shape of the coexistence boundary is determined by means of a model mean free energy functional that explicitly includes the possibility of association of both counterions and co-ions to the electrolytes. It is found that it is possible to redissolve the electrolytes into conformations where the bare charge of the electrolytes is overcompensated by the counterions but, due to the associated co-ions, can have either sign of total effective charge. When co-ion association is possible, the redissolution approximately coincides with the reassociation of the co-ions and counterions in the bulk of the solution.
NASA Astrophysics Data System (ADS)
Abramo, M. C.; Caccamo, C.; Costa, D.; Munaò, G.
2014-09-01
We report an atomistic molecular dynamics determination of the phase diagram of a rigid-cage model of C36. We first show that free energies obtained via thermodynamic integrations along isotherms displaying "van der Waals loops," are fully reproduced by those obtained via isothermal-isochoric integration encompassing only stable states. We find that a similar result also holds for isochoric paths crossing van der Waals regions of the isotherms, and for integrations extending to rather high densities where liquid-solid coexistence can be expected to occur. On such a basis we are able to map the whole phase diagram of C36, with resulting triple point and critical temperatures about 1770 K and 2370 K, respectively. We thus predict a 600 K window of existence of a stable liquid phase. Also, at the triple point density, we find that the structural functions and the diffusion coefficient maintain a liquid-like character down to 1400-1300 K, this indicating a wide region of possible supercooling. We discuss why all these features might render possible the observation of the melting of C36 fullerite and of its liquid state, at variance with what previously experienced for C60.
Phase diagram of oxygen adsorbed on Ni(111) and thermodynamic properties from first-principles
NASA Astrophysics Data System (ADS)
Lazo, C.; Keil, F. J.
2009-06-01
The thermodynamic properties and the surface phase diagram of O/Ni(111) have been calculated from Metropolis and Wang-Landau Monte Carlo simulations based on lateral interactions derived from density-functional theory (DFT) calculations. The DFT energies were mapped onto an Ising-like Hamiltonian according to the cluster expansion technique formalism. Both fcc and hcp adsorption sites were included in the Hamiltonian. Different criteria were used to evaluate competing parameter sets: cross-validation score CV, Mallow’s Cp statistics, and adjusted R2 statistics. The parameter space was searched using genetic algorithms in order to find optimum parameter sets. The different parameter sets obtained from different criteria lead essentially to the same transition temperatures. Excellent agreement is found when comparing the shape and the stability regions of the theoretical and the experimental (from the literature) phase diagrams. We investigate the nature of the p(2×2) and (3×3)R30° phase transitions at Θ=1/4 and 1/3 ML, respectively. Differences arise when comparing the values of the calculated and the experimental transition temperatures owing to imprecision in present-day DFT calculations.
Phase diagram of the Kohn-Luttinger superconducting state for bilayer graphene
NASA Astrophysics Data System (ADS)
Kagan, Maxim Yu.; Mitskan, Vitaly A.; Korovushkin, Maxim M.
2015-06-01
The effect of Coulomb interaction between Dirac fermions on the formation of the Kohn-Luttinger superconducting state in bilayer doped graphene is studied disregarding of the effect of the van der Waals potential of the substrate and impurities. The phase diagram determining the boundaries of superconductive domains with different types of symmetry of the order parameter is built using the extended Hubbard model in the Born weak-coupling approximation with allowance for the intratomic, interatomic, and interlayer Coulomb interactions between electrons. It is shown that the Kohn-Luttinger polarization contributions up to the second order of perturbation theory in the Coulomb interaction inclusively and an account for the long-range intraplane Coulomb interactions significantly affect the competition between the superconducting phases with the f-, p + ip-, and d + id-wave symmetries of the order parameter. It is demonstrated that the account for the interlayer Coulomb interaction enhances the critical temperature of the transition to the superconducting phase.
Quantized Pumping and Topology of the Phase Diagram for a System of Interacting Bosons
NASA Astrophysics Data System (ADS)
Berg, Erez; Levin, Michael; Altman, Ehud
2011-03-01
Interacting lattice bosons at integer filling can support two distinct insulating phases, which are separated by a critical point: the Mott insulator and the Haldane insulator [E. G. Dalla Torre, E. Berg, and E. Altman, Phys. Rev. Lett. 97, 260401 (2006).PRLTAO0031-900710.1103/PhysRevLett.97.260401]. The critical point can be gapped out by breaking lattice inversion symmetry. Here, we show that encircling this critical point adiabatically pumps one boson across the system. When multiple chains are coupled, the two insulating phases are no longer sharply distinct, but the pumping property survives. This leads to strict constraints on the topology of the phase diagram of systems of quasi-one-dimensional interacting bosons.
Phase diagrams of charged colloidal rods: Can a uniaxial charge distribution break chiral symmetry?
Drwenski, Tara; Dussi, Simone; Hermes, Michiel; Dijkstra, Marjolein; van Roij, René
2016-03-01
We construct phase diagrams for charged rodlike colloids within the second-virial approximation as a function of rod concentration, salt concentration, and colloidal charge. Besides the expected isotropic-nematic transition, we also find parameter regimes with a coexistence between a nematic and a second, more highly aligned nematic phase including an isotropic-nematic-nematic triple point and a nematic-nematic critical point, which can all be explained in terms of the twisting effect. We compute the Frank elastic constants to see if the twist elastic constant can become negative, which would indicate the possibility of a cholesteric phase spontaneously forming. Although the twisting effect reduces the twist elastic constant, we find that it always remains positive. In addition, we find that for finite aspect-ratio rods the twist elastic constant is also always positive, such that there is no evidence of chiral symmetry breaking due to a uniaxial charge distribution. PMID:26957177
Phase diagrams of charged colloidal rods: Can a uniaxial charge distribution break chiral symmetry?
NASA Astrophysics Data System (ADS)
Drwenski, Tara; Dussi, Simone; Hermes, Michiel; Dijkstra, Marjolein; van Roij, René
2016-03-01
We construct phase diagrams for charged rodlike colloids within the second-virial approximation as a function of rod concentration, salt concentration, and colloidal charge. Besides the expected isotropic-nematic transition, we also find parameter regimes with a coexistence between a nematic and a second, more highly aligned nematic phase including an isotropic-nematic-nematic triple point and a nematic-nematic critical point, which can all be explained in terms of the twisting effect. We compute the Frank elastic constants to see if the twist elastic constant can become negative, which would indicate the possibility of a cholesteric phase spontaneously forming. Although the twisting effect reduces the twist elastic constant, we find that it always remains positive. In addition, we find that for finite aspect-ratio rods the twist elastic constant is also always positive, such that there is no evidence of chiral symmetry breaking due to a uniaxial charge distribution.
Phase diagram of 4D field theories with chiral anomaly from holography
NASA Astrophysics Data System (ADS)
Ammon, Martin; Leiber, Julian; Macedo, Rodrigo P.
2016-03-01
Within gauge/gravity duality, we study the class of four dimensional CFTs with chiral anomaly described by Einstein-Maxwell-Chern-Simons theory in five dimensions. In particular we determine the phase diagram at finite temperature, chemical potential and magnetic field. At high temperatures the solution is given by an electrically and magnetically charged AdS Reissner-Nordstroem black brane. For sufficiently large Chern-Simons coupling and at sufficiently low temperatures and small magnetic fields, we find a new phase with helical order, breaking translational invariance spontaneously. For the Chern-Simons couplings studied, the phase transition is second order with mean field exponents. Since the entropy density vanishes in the limit of zero temperature we are confident that this is the true ground state which is the holographic version of a chiral magnetic spiral.
Céolin, R; Rietveld, I B
2015-01-01
A topological pressure-temperature phase diagram involving the phase relationships of ritonavir forms I and II has been constructed using experimental calorimetric and volumetric data available from the literature. The triple point I-II-liquid is located at a temperature of about 407 K and a pressure as extraordinarily small as 17.5 MPa (175 bar). Thus, the less soluble solid phase (form II) will become metastable on increasing pressure. At room temperature, form I becomes stable around 100 MPa indicating that form II may turn into form I at a relatively low pressure of 1000 bar, which may occur under processing conditions such as mixing or grinding. This case is a good example for which a proper thermodynamic evaluation trumps "rules of thumb" such as the density rule. PMID:25496722
Phase diagram of the anisotropic frustrated spin-one J1-J2-J3 ferromagnet
NASA Astrophysics Data System (ADS)
Pires, A. S. T.
2015-05-01
I study the spin one J1-J2-J3 Heisenberg model with easy plane single- ion anisotropy on the square lattice with ferromagnetic 1st neighbor and antiferromagnetic 2nd and 3rd neighbor interactions by means of the SU(3) Schwinger boson formalism. I show that quantum fluctuations lead to a strong modification of the classical phase diagram. A nematic phase was found at T=0. Although the system behaves like an XY model, in the nematic phase the single ion anisotropy term leads to strong quantum fluctuations and induces a net nematic component. As a consequence the quadrupole structure factor <(Sqz)2(S-qz)2 > has a strong peak at the wave vector q =(0,0).
Pattern phase diagram for two-dimensional arrays of coupled limit-cycle oscillators.
Lauter, Roland; Brendel, Christian; Habraken, Steven J M; Marquardt, Florian
2015-07-01
Arrays of coupled limit-cycle oscillators represent a paradigmatic example for studying synchronization and pattern formation. We find that the full dynamical equations for the phase dynamics of a limit-cycle oscillator array go beyond previously studied Kuramoto-type equations. We analyze the evolution of the phase field in a two-dimensional array and obtain a "phase diagram" for the resulting stationary and nonstationary patterns. Our results are of direct relevance in the context of currently emerging experiments on nano- and optomechanical oscillator arrays, as well as for any array of coupled limit-cycle oscillators that have undergone a Hopf bifurcation. The possible observation in optomechanical arrays is discussed briefly. PMID:26274242
H-T Phase Diagram of Flux Line Lattice Structure in YNi2B2C
NASA Astrophysics Data System (ADS)
Sakiyama, N.; Tsukagoshi, H.; Yano, F.; Nagata, T.; Kawano-Furukawa, H.; Yoshizawa, H.; Yethiraj, M.; Takeya, H.; Suzuki, J.
2006-09-01
The detailed flux line lattice (FLL) structure in YNi2B2C was investigated using small angle neutron scattering and the complete H-T phase diagram was determined. The FLL in YNi2B2C shows a change of symmetry only in the low magnetic field region between 0.05 to 0.2 T. The observed square lattice is governed by an anisotropic Fermi velocity. Contrary to the theoretical prediction, a square lattice driven by an anisotropic superconducting gap does not appear below 5 T.
Metal-Hydrogen Phase Diagrams in the Vicinity of Melting Temperatures
Shapovalov, V.I.
1999-01-06
Hydrogen-metal interaction phenomena belong to the most exciting challenges of today's physical metallurgy and physics of solids due to the uncommon behavior of hydrogen in condensed media and to the need for understanding hydrogen's strong negative impact on properties of some high-strength steels and.alloys. The paper cites and summarizes research data on fundamental thermodynamic characteristics of hydrogen in some metals that absorb it endothermally at elevated temperatures. For a number of metal-hydrogen systems, information on some phase diagrams previously not available to the English-speaking scientific community is presented.
Phase diagram of a system of adipic, glutaric, and sebacic acids
NASA Astrophysics Data System (ADS)
Kolyado, A. V.; Alenova, S. M.; Garkushin, I. K.
2016-06-01
Adipic acid-glutaric acid, glutaric acid-sebacic acid, and adipic acid-sebacic acid binary systems are studied, along with an adipic acid-glutaric acid-sebacic acid ternary system. It is shown all of these systems are eutectic. Phase equilibria for the diagram elements of the binary systems and the ternary system are described. It is concluded that the above low-melting compounds can be recommended for use as working bodies in heat accumulators, and for preparing electrolytes used in the thin-layer anodic oxidation of aluminum alloys.
Influence of trapping potentials on the phase diagram of bosonic atoms in optical lattices
Giampaolo, S.M.; Illuminati, F.; Mazzarella, G.; De Siena, S.
2004-12-01
We study the effect of external trapping potentials on the phase diagram of bosonic atoms in optical lattices. We introduce a generalized Bose-Hubbard Hamiltonian that includes the structure of the energy levels of the trapping potential, and show that these levels are in general populated both at finite and zero temperature. We characterize the properties of the superfluid transition for this situation and compare them with those of the standard Bose-Hubbard description. We briefly discuss similar behaviors for fermionic systems.
Measurement of the Phase Diagram of DNA Unzipping in the Temperature-Force Plane
NASA Astrophysics Data System (ADS)
Danilowicz, C.; Kafri, Y.; Conroy, R. S.; Coljee, V. W.; Weeks, J.; Prentiss, M.
2004-08-01
We separate double stranded lambda phage DNA by applying a fixed force at a constant temperature ranging from 15 to 50 °C, and measure the minimum force required to separate the two strands. The measurements also offer information on the free energy of double stranded DNA (dsDNA) at temperatures where dsDNA does not thermally denature in the absence of force. While parts of the phase diagram can be explained using existing models and free energy parameters, others deviate significantly. Possible reasons for the deviations between theory and experiment are considered.
Phase diagram of a three-dimensional antiferromagnet with random magnetic anisotropy.
Perez, Felio A; Borisov, Pavel; Johnson, Trent A; Stanescu, Tudor D; Trappen, Robbyn; Holcomb, Mikel B; Lederman, David; Fitzsimmons, M R; Aczel, Adam A; Hong, Tao
2015-03-01
Three-dimensional antiferromagnets with random magnetic anisotropy (RMA) that have been experimentally studied to date have competing two-dimensional and three-dimensional exchange interactions which can obscure the authentic effects of RMA. The magnetic phase diagram of Fe_{x}Ni_{1-x}F_{2} epitaxial thin films with true random single-ion anisotropy was deduced from magnetometry and neutron scattering measurements and analyzed using mean-field theory. Regions with uniaxial, oblique, and easy-plane anisotropies were identified. A RMA-induced glass region was discovered where a Griffiths-like breakdown of long-range spin order occurs. PMID:25793845
Phase Diagram of a Geometrically-Frustrated Triangular-Lattice Antiferromagnet in a Magnetic Field
Fishman, Randy Scott
2011-01-01
The magnetic phase diagram of a geometrically-frustrated triangular-lattice antiferromagnet is evaluated as a function of external magnetic field and anisotropy using a trial spin state built from harmonics of a fundamental ordering wavevector. A non-collinear incommensurate state, observed to be chiral and ferroelectric in CuFeO2, is sandwiched between a collinear state with 4 sublattices (SLs) and a 5-SL state. Chiral and non-collinear 5-SL states are predicted to appear at fields above and below the collinear 5-SL states.
Microevaporators with accumulators for the screening of phase diagrams of aqueous solutions
NASA Astrophysics Data System (ADS)
Moreau, P.; Dehmoune, J.; Salmon, J.-B.; Leng, J.
2009-07-01
We design near-autonomous microfluidic devices for concentrating aqueous solutions steadily over days in a very controlled manner. We combine suction pumps that drive the solution and concentrate it steadily, with a nanoliter-sized storage pool where the solute accumulates. The fine balance between advection and diffusion in the pump and diffusion alone in the accumulation pool yields several filling regimes. One of them is universal as being steady and independent of the solute itself. It results a specific equivalence between time and concentration, which we use to build the phase quantitative diagram of a ternary aqueous solution on nanoliter scale.
Phase Diagram of a Three-Dimensional Antiferromagnet with Random Magnetic Anisotropy
Perez, Felio A.; Borisov, Pavel; Johnson, Trent A.; Stanescu, Tudor D.; Trappen, Robbyn; Holcomb, Mikel B.; Lederman, David; Fitzsimmons, M. R.; Aczel, Adam A.; Hong, Tao
2015-03-04
Three-dimensional (3D) antiferromagnets with random magnetic anisotropy (RMA) that were experimentally studied to date have competing two-dimensional and three-dimensional exchange interactions which can obscure the authentic effects of RMA. The magnetic phase diagram of Fe_{x}Ni_{1-x}F_{2} epitaxial thin films with true random single-ion anisotropy was deduced from magnetometry and neutron scattering measurements and analyzed using mean field theory. Regions with uniaxial, oblique and easy plane anisotropies were identified. A RMA-induced glass region was discovered where a Griffiths-like breakdown of long-range spin order occurs.
Phase diagram of water confined in MCM-41 up to 700 MPa.
Pajzderska, A; Bilski, P; Wąsicki, J
2015-02-28
On the basis of measurements of NMR signal intensity and T1 and T2(*) relaxation times as a function of temperature (290 K-170 K) and pressure (0.1 MPa-700 MPa), the p-T phase diagram was made for the sample containing water inside and outside MCM-41 pores of 1.81 nm in radius. The temperature of nucleation of water confined in nanopores under normal pressure was 230 K. With increasing pressure this temperature decreased to 200 K under 300 MPa, but with further increase in pressure it did not change. PMID:25725743
Phase diagram of water confined in MCM-41 up to 700 MPa
NASA Astrophysics Data System (ADS)
Pajzderska, A.; Bilski, P.; Wąsicki, J.
2015-02-01
On the basis of measurements of NMR signal intensity and T1 and T2* relaxation times as a function of temperature (290 K-170 K) and pressure (0.1 MPa-700 MPa), the p-T phase diagram was made for the sample containing water inside and outside MCM-41 pores of 1.81 nm in radius. The temperature of nucleation of water confined in nanopores under normal pressure was 230 K. With increasing pressure this temperature decreased to 200 K under 300 MPa, but with further increase in pressure it did not change.
Phase Diagram of a Three-Dimensional Antiferromagnet with Random Magnetic Anisotropy
Perez, Felio A.; Borisov, Pavel; Johnson, Trent A.; Stanescu, Tudor D.; Trappen, Robbyn; Holcomb, Mikel B.; Lederman, David; Fitzsimmons, M. R.; Aczel, Adam A.; Hong, Tao
2015-03-04
Three-dimensional (3D) antiferromagnets with random magnetic anisotropy (RMA) that were experimentally studied to date have competing two-dimensional and three-dimensional exchange interactions which can obscure the authentic effects of RMA. The magnetic phase diagram of FexNi1-xF2 epitaxial thin films with true random single-ion anisotropy was deduced from magnetometry and neutron scattering measurements and analyzed using mean field theory. Regions with uniaxial, oblique and easy plane anisotropies were identified. A RMA-induced glass region was discovered where a Griffiths-like breakdown of long-range spin order occurs.
Magnetization plateaus and phase diagrams of the Ising model on the Shastry-Sutherland lattice
NASA Astrophysics Data System (ADS)
Deviren, Seyma Akkaya
2015-11-01
The magnetization properties of a two-dimensional spin-1/2 Ising model on the Shastry-Sutherland lattice are studied within the effective-field theory (EFT) with correlations. The thermal behavior of the magnetizations is investigated in order to characterize the nature (the first- or second-order) of the phase transitions as well as to obtain the phase diagrams of the model. The internal energy, specific heat, entropy and free energy of the system are also examined numerically as a function of the temperature in order to confirm the stability of the phase transitions. The applied field dependence of the magnetizations is also examined to find the existence of the magnetization plateaus. For strong enough magnetic fields, several magnetization plateaus are observed, e.g., at 1/9, 1/8, 1/3 and 1/2 of the saturation. The phase diagrams of the model are constructed in two different planes, namely (h/|J|, |J‧|/|J|) and (h/|J|, T/|J|) planes. It was found that the model exhibits first- and second-order phase transitions; hence tricitical point is also observed in additional to the zero-temperature critical point. Moreover the Néel order (N), collinear order (C) and ferromagnetic (F) phases are also found with appropriate values of the system parameters. The reentrant behavior is also obtained whenever model displays two Néel temperatures. These results are compared with some theoretical and experimental works and a good overall agreement has been obtained.
Phase Diagrams of Iron Rich Alloys and Their Influence on the Chemical Structure of Planetary Cores
NASA Astrophysics Data System (ADS)
Campbell, A. J.; Miller, N. A.; Fischer, R. A.; Seagle, C. T.; Prakapenka, V. B.
2008-12-01
Many planetary bodies are thought to have metallic, iron rich cores, with a significant component of some 'light' alloying element(s). The identity of this light alloying component has a profound effect on the chemical properties of the core, including its melting/crystallization behavior, partitioning of minor and trace elements during core/mantle segregation and core crystallization, and other phase relations. Despite this importance, the light element component(s) of planetary bodies generally remain unknown, apart from those of a few iron meteorite parent bodies. Experimentally determined physical and chemical properties of iron-rich systems can be compared to observations and models of planetary interiors to constrain compositions of planetary cores. Here we summarize our recent high pressure, high temperature experiments on the phase diagrams of iron+light element (Fe-X) binaries, specifically iron-sulfide, iron-silicide, and iron-oxide systems. Melting as well as subsolidus phase relations have been determined in the laser heated diamond anvil cell, using either synchrotron X-ray diffraction or optical methods to establish phase boundaries. X-ray diffraction while laser heating the sample reveals the nature of structural transitions (including partial melting), and optical methods (such as temperature vs. emissivity and related methods) establish the phase boundaries with finer precision. Drawing on these and other recent experimental results, we compare and contrast the binary Fe-X phase diagrams to address such questions as: Which candidate light elements (S, Si, O, C) cause the largest melting point depression, and how does this change with pressure? Which can produce large density constrasts against crystallizing iron metal? and others. These results are compared to thermal and chemical models of terrestrial planet interiors (including Earth's), and important gaps and discrepancies in the available experimental data are highlighted.
Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe(1-x)Mn(x)Pt.
Pujari, B S; Larson, P; Antropov, V P; Belashchenko, K D
2015-07-31
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. Application to the Fe(1-x)Mn(x)Pt "magnetic chameleon" system yields the sequence of magnetic phases at T=0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phase diagram is demonstrated. PMID:26274437
Phase Diagram and Decomposition of 1,1-Diamino-2,2-Dinitroethene (FOX-7)
NASA Astrophysics Data System (ADS)
Tao, Yuchuan; Dreger, Zbigniew; Gupta, Yogendra
2015-06-01
To understand the reactive behavior of 1,1-diamino-2,2-dinitroethene (FOX-7) at the thermo-mechanical conditions relevant to shock-wave initiation, Raman and FTIR measurements were performed at high-pressures (HP) and high-temperatures (HT). Experiments were performed on single crystals of FOX-7 in a diamond anvil cell to 10 GPa and 800 K to provide the phase diagram and to gain insight into the HP decomposition mechanisms. Previous studies have demonstrated that the ambient structure of FOX-7 (alpha) transforms to beta and gamma phases at higher temperatures, and phase I (2 GPa) and II (4.5 GPa) at higher pressures. In this work, we determined the boundaries between these phases and the decomposition/melting curve. In particular, we found that: (i) both beta and gamma phases exist in a limited P-T domain (>386 K and <1 GPa), (ii) the transition between phase-I and phase-II takes place along the isobar, (iii) the decomposition temperature increases significantly with pressure (~ 25 K / GPa), and (iv) pressure inhibits the decomposition. Using FTIR spectroscopy, we observed that CO2 is the first dominating decomposition product, followed by N2O, NO2, HCN, and HNCO. Pressure effects on reaction kinetics will be presented along with the possible mechanisms of decomposition. Work supported by DOE/NNSA and ONR.
New features in the phase diagram of TbMnO3
NASA Astrophysics Data System (ADS)
Meier, D.; Aliouane, N.; Argyriou, D. N.; Mydosh, J. A.; Lorenz, T.
2007-04-01
The (H,T)-phase diagram of the multiferroic perovskite TbMnO3 was studied by high-resolution thermal expansion α(T) and magnetostriction ΔL(H)/L measurements. Below TN sime 42 K, TbMnO3 shows antiferromagnetic order, which changes at TFE sime 28 K where simultaneously a spontaneous polarization Pparc develops. Sufficiently high-magnetic fields applied along a or b induce a polarization flop to Ppara. We find that all of these transitions are strongly coupled to the lattice parameters. Thus, our data allow for a precise determination of the phase boundaries and also yield information about their uniaxial pressure dependencies. The strongly hysteretic phase boundary to the ferroelectric phase with Ppara is derived in detail. Contrary to previous reports, we find that even in high-magnetic fields there are no direct transitions from this phase to the paraelectric phase. We also determine the various phase boundaries in the low-temperature region related to complex reordering transitions of the Tb moments.
Mixtures of Cationic Lipid O-Ethylphosphatidylcholine with Membrane Lipids and DNA: Phase Diagrams
Koynova, Rumiana; MacDonald, Robert C.
2003-01-01
Ethylphosphatidylcholines are positively charged membrane lipid derivatives, which effectively transfect DNA into cells and are metabolized by the cells. For this reason, they are promising nonviral transfection agents. With the aim of revealing the kinds of lipid phases that may arise when lipoplexes interact with cellular lipids during DNA transfection, temperature-composition phase diagrams of mixtures of the O-ethyldipalmitoylphosphatidylcholine with representatives of the major lipid classes (phosphatidylcholine, phosphatidylethanolamine, phosphatidylglycerol, cholesterol) were constructed. Phase boundaries were determined using differential scanning calorimetry and synchrotron x-ray diffraction. The effects of ionic strength and of DNA presence were examined. A large variety of polymorphic and mesomorphic structures were observed. Surprisingly, marked enhancement of the affinity for nonlamellar phases was observed in mixtures with phosphatidylethanolamine and cholesterol as well as with phosphatidylglycerol (previously reported). Because of the potential relevance to transfection, it is noteworthy that such phases form at close to physiological conditions, and in the presence of DNA. All four mixtures exhibit a tendency to molecular clustering in the gel phase, presumably due to the specific interdigitated molecular arrangement of the O-ethyldipalmitoylphosphatidylcholine gel bilayers. It is evident that a remarkably broad array of lipid phases could arise in transfected cells and that these could have significant effects on transfection efficiency. The data may be particularly useful for selecting possible “helper” lipids in the lipoplex formulations, and in searches for correlations between lipoplex structure and transfection activity. PMID:14507708
The phase diagrams of iron-based superconductors: Theory and experiments
NASA Astrophysics Data System (ADS)
Martinelli, Alberto; Bernardini, Fabio; Massidda, Sandro
2016-01-01
Phase diagrams play a primary role in the understanding of materials properties. For iron-based superconductors (Fe-SC), the correct definition of their phase diagrams is crucial because of the close interplay between their crystallochemical and magnetic properties, on one side, and the possible coexistence of magnetism and superconductivity, on the other. The two most difficult issues for understanding the Fe-SC phase diagrams are: 1) the origin of the structural transformation taking place during cooling and its relationship with magnetism; 2) the correct description of the region where a crossover between the magnetic and superconducting electronic ground states takes place. Hence a proper and accurate definition of the structural, magnetic and electronic phase boundaries provides an extremely powerful tool for material scientists. For this reason, an exact definition of the thermodynamic phase fields characterizing the different structural and physical properties involved is needed, although it is not easy to obtain in many cases. Moreover, physical properties can often be strongly dependent on the occurrence of micro-structural and other local-scale features (lattice micro-strain, chemical fluctuations, domain walls, grain boundaries, defects), which, as a rule, are not described in a structural phase diagram. In this review, we critically summarize the results for the most studied 11-, 122- and 1111-type compound systems, providing a correlation between experimental evidence and theory. Les deux difficultés principales pour la compréhension des diagrammes de phase Fe-SC sont : 1) l'origine de la transformation structurelle ayant lieu pendant le refroidissement et sa relation avec le magnétisme ; 2) la description correcte de la région où survient un recouvrement entre les états fondamentaux électroniques, magnétiques et supraconducteur électronique survient. De ce fait, une définition appropriée et précise des frontières des phases structurelle
The phase diagram and transport properties of MgO from theory and experiment
NASA Astrophysics Data System (ADS)
Shulenburger, Luke
2013-06-01
Planetary structure and the formation of terrestrial planets have received tremendous interest due to the discovery of so called super-earth exoplanets. MgO is a major constituent of Earth's mantle, the rocky cores of gas giants and is a likely component of the interiors of many of these exoplanets. The high pressure - high temperature behavior of MgO directly affects equation of state models for planetary structure and formation. In this work, we examine MgO under extreme conditions using experimental and theoretical methods to determine its phase diagram and transport properties. Using plate impact experiments on Sandia's Z facility the solid-solid phase transition from B1 to B2 is clearly determined. The melting transition, on the other hand, is subtle, involving little to no signal in us-up space. Theoretical work utilizing density functional theory (DFT) provides a complementary picture of the phase diagram. The solid-solid phase transition is identified through a series of quasi-harmonic phonon calculations and thermodynamic integration, while the melt boundary is found using phase coexistence calculations. One issue of particular import is the calculation of reflectivity along the Hugoniot and the influence of the ionic structure on the transport properties. Particular care is necessary because of the underestimation of the band gap and attendant overestimation of transport properties due to the use of semi-local density functional theory. We will explore the impact of this theoretical challenge and its potential solutions in this talk. The integrated use of DFT simulations and high-accuracy shock experiments together provide a comprehensive understanding of MgO under extreme conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Thermodynamic studies and the phase diagram of the Li-Mg system
NASA Astrophysics Data System (ADS)
Gasior, W.; Moser, Z.; Zakulski, W.; Schwitzgebel, G.
1996-09-01
By means of the electromotive force (emf) method of concentration cells of the following scheme: Li (1) / LiCl-LiF (eut) or LiCi-KCl (eut) / Li-Mg (1) or Li (1) / LiCl-LiF (eut) / Li-Mg (s) Li activities for liquid and solid alloys at the (Mg), (Li), and (Mg) + (Li) two-phase region of the Li-Mg system were determined. Liquid alloys were examined at temperatures from 638 to 889 K at various Li concentrations. The (Mg) solid solutions were investigated in two series: at constant temperatures between 773 and 876 K, with varying Li content, and at fixed Li concentrations, equal to 0.125 and 0.160 molar fractions, at different temperatures between 772 and 849 K. At the two-phase region, (Mg) + (Li), emf measurements were performed in the temperature range 773 to 838 K, with fixed Li concentrations equal to 0.20, 0.25, and 0.275 molar fractions. For (Li) solid alloys, experiments were done at temperatures 773 to 849 K for several constant Li concentrations, between 0.30 to 0.45 molar fractions, respectively. Studies on solid alloys enabled us also to determine the boundaries (Li)/[(Mg) + (Li)] and (Mg)/[(Mg) + (Li)] at temperatures 773 to 831 K. The resulting thermodynamic and phase boundary data of this study were used with other selected references for a critical assessment of the Li-Mg system. The Lukas BINGSS optimization program and BINFKT for the calculation of the thermodynamic functions and of the phase diagram were used. The calculated equilibrium phase diagram at temperatures below 750 K indicates a slightly lower solid solubility of Mg in (Li) in comparison with results from thermal analysis and the recently published Saunders evaluation.
Thermodynamic studies and the phase diagram of the Li-Mg system
Gasior, W.; Moser, Z.; Zakulski, W.; Schwitzgebel, G.
1996-09-01
By means of the electromotive force (emf) method of concentration cells of the following scheme: Li (1)/LiCl-LiF (eut) or LiCi-KCl (eut)/Li-Mg (1) or Li (1)/LiCl-LiF (eut)/Li-Mg (s). Li activities for liquid and solid alloys at the (Mg), (Li), and (Mg) + (Li) two-phase region of the Li-Mg system were determined. Liquid alloys were examined at temperatures from 638 to 889 K at various Li concentrations. The (Mg) solid solutions were investigated in two series: at constant temperatures between 773 and 876 K, with varying Li content, and at fixed Li concentrations, equal to 0.125 and 0.160 molar fractions, at different temperatures between 772 and 849 K. At the two-phase region, (Mg) + (Li), emf measurements were performed in the temperature range 773 to 838 K, with fixed Li concentrations equal to 0.20, 0.25, and 0.275 molar fractions. For (Li) solid alloys, experiments were done at temperatures 773 to 849 K for several constant Li concentrations, between 0.30 and 0.45 molar fractions, respectively. Studies on solid alloys enabled the authors also to determine the boundaries (Li)/[(Mg) + (Li)] and (Mg)/[(Mg) + (Li)] at temperatures 773 to 831 K. The resulting thermodynamic and phase boundary data of this study were used with other selected references for a critical assessment of the Li-Mg system. The Lukas BINGSS optimization program and BINFKT for the calculation of the thermodynamic functions and of the phase diagram were used. The calculated equilibrium phase diagram at temperatures below 750 K indicates a slightly lower solid solubility of Mg in (Li) in comparison with results from thermal analysis and the recently published Saunders evaluation.
Transport properties and electronic phase diagram of cobalt-doped 1111-type iron arsenide hydride
NASA Astrophysics Data System (ADS)
Cheng, P.; Xiang, Z. J.; Ye, G. J.; Lu, X. F.; Lei, B.; Wang, A. F.; Chen, F.; Luo, X. G.
2014-06-01
We successfully synthesized CaHFe1-xCoxAs (0 ≤ x ≤ 0.45) by using a high-pressure and high-temperature solid-state reaction method. By measuring electrical and magnetic properties, we mapped out the phase diagram of the system. The anomaly observed in both resistivity and magnetic susceptibility was continuously suppressed by increasing Co concentration. As doping level increases to 0.07, superconductivity is induced. The maximum superconducting transition temperature Tc = 23.8 K and the full superconductive shielding fraction are observed at the optimal doping level x = 0.15. The superconducting dome in the phase diagram shows a relatively wide and flat shape. The zero-temperature upper critical field Hc2 for an optimally doped sample with x = 0.15 and an overdoped sample with x = 0.3 are 69.3 and 37.7 T, respectively. The temperature dependences of the upper critical fields show upward curvatures, consistent with the multi-band nature of the system.
Phase Diagram of Fractional Quantum Hall Effect of Composite Fermions in Multi-Component Systems
NASA Astrophysics Data System (ADS)
Coimbatore Balram, Ajit; Töke, Csaba; Wójs, Arkadiusz; Jain, Jainendra
2015-03-01
The fractional quantum Hall effect (FQHE) of composite fermions (CFs) produces delicate states arising from a weak residual interaction between CFs. We study the spin phase diagram of these states, motivated by the recent experimental observation by Liu et al. of several spin-polarization transitions at 4/5, 5/7, 6/5, 9/7, 7/9, 8/11 and 10/13 in GaAs systems. We show that the FQHE of CFs is much more prevalent in multicomponent systems, and consider the feasibility of such states for systems with N components for an SU(N) symmetric interaction. Our results apply to GaAs quantum wells, wherein electrons have two components, to AlAs quantum wells and graphene, wherein electrons have four components (two spins and two valleys), and to an H-terminated Si(111) surface, which can have six components. We provide a fairly comprehensive list of possible incompressible FQH states of CFs, their SU(N) spin content, their energies, and their phase diagram as a function of the generalized ``Zeeman'' energy. The results are in good agreement with available experiments. DOE Grant No. DE-SC0005042, Hungarian Scientific Research Funds No. K105149 (CT), the Polish NCN grant 2011/01/B/ST3/04504 and the EU Marie Curie Grant PCIG09-GA-2011-294186.
Using phase diagrams to predict the performance of cosolvent floods for NAPL remediation
Falta, R.W.
1998-12-31
Cosolvent flooding using water miscible solvents such as alcohols has been proposed as an in situ NAPL remediation technique. This process is conceptually similar to enhanced oil recovery (EOR) using alcohols and some surfactant formulations. As a result of interest in the EOR aspects of these systems, analytical and graphical methods based on fractional flow theory were developed in the petroleum engineering literature for modeling these floods. The existing fractional flow solutions have not been used previously in environmental applications of cosolvent flooding, but they are applicable and provide many useful insights into the process. These applications are discussed, with an emphasis on explaining the mechanisms which tend to mobilize trapped NAPL during a cosolvent flood. The theory provides a simple way to predict the general behavior of a cosolvent flood using the phase diagram. It is concluded that the one-dimensional performance of a cosolvent flood can be predicted largely by inspection of the ternary phase diagram. In particular, the nature of the cosolvent flood depends primarily on the position of the cosolvent injection concentration relative to a critical tie line extension which passes through the plait point, tangent to the binodal curve.
Le, Kim Anh; Rudaz, Cyrielle; Budtova, Tatiana
2014-05-25
Cellulose solubility phase diagrams in two binary solvents based on 1-ethyl-3-methylimidazolium acetate (EmimAc) mixed with water and with dimethylsulfoxide (DMSO) were built. The minimal amount of EmimAc molecules needed to dissolve cellulose is 2.5-3moles per anhydroglucose unit. This proportion allows calculation of the maximal cellulose concentration soluble in EmimAc-DMSO at any composition; in EmimAc it is around 25-27wt%. Water forms hydrogen bonds with EmimAc and thus competes with cellulose for ionic liquid; the solubility of cellulose in EmimAc-water is much lower than that in EmimAc-DMSO. Hydrodynamic properties of cellulose in two solvent systems were compared. In EmimAc-DMSO cellulose intrinsic viscosity practically does not depend on DMSO content as predicted by the phase diagram. The intrinsic viscosity in EmimAc-water first increases with water content due to cellulose self-aggregation and then abruptly decreases due to coagulation. PMID:24708976
Finite-connectivity spin-glass phase diagrams and low-density parity check codes
NASA Astrophysics Data System (ADS)
Migliorini, Gabriele; Saad, David
2006-02-01
We obtain phase diagrams of regular and irregular finite-connectivity spin glasses. Contact is first established between properties of the phase diagram and the performance of low-density parity check (LDPC) codes within the replica symmetric (RS) ansatz. We then study the location of the dynamical and critical transition points of these systems within the one step replica symmetry breaking theory (RSB), extending similar calculations that have been performed in the past for the Bethe spin-glass problem. We observe that the location of the dynamical transition line does change within the RSB theory, in comparison with the results obtained in the RS case. For LDPC decoding of messages transmitted over the binary erasure channel we find, at zero temperature and rate R=1/4 , an RS critical transition point at pc≃0.67 while the critical RSB transition point is located at pc≃0.7450±0.0050 , to be compared with the corresponding Shannon bound 1-R . For the binary symmetric channel we show that the low temperature reentrant behavior of the dynamical transition line, observed within the RS ansatz, changes its location when the RSB ansatz is employed; the dynamical transition point occurs at higher values of the channel noise. Possible practical implications to improve the performance of the state-of-the-art error correcting codes are discussed.
Coarse-grained models of stripe forming systems: Phase diagrams, anomalies, and scaling hypothesis
NASA Astrophysics Data System (ADS)
Mendoza-Coto, Alejandro; Stariolo, Daniel A.
2012-11-01
Two coarse-grained models which capture some universal characteristics of stripe forming systems are studied. At high temperatures, the structure factors of both models attain their maxima on a circle in reciprocal space, as a consequence of generic isotropic competing interactions. Although this is known to lead to some universal properties, we show that the phase diagrams have important differences, which are a consequence of the particular k⃗ dependence of the fluctuation spectrum in each model. The phase diagrams are computed in a mean field approximation and also after inclusion of small fluctuations, which are shown to modify drastically the mean field behavior. Observables like the modulation length and magnetization profiles are computed for the whole temperature range accessible to both models and some important differences in behavior are observed. A stripe compression modulus is computed, showing an anomalous behavior with temperature as recently reported in related models. Also, a recently proposed scaling hypothesis for modulated systems is tested and found to be valid for both models studied.
Zero-temperature phase diagram of Bose-Fermi gaseous mixtures in optical lattices
Polak, T. P.; Kopec, T. K.
2010-04-15
We study the ground-state phase diagram of a mixture of bosonic and fermionic cold atoms confined on two- and three-dimensional optical lattices. The coupling between bosonic fluctuations and fermionic atoms can be attractive or repulsive and has similarities with electron-phonon coupling in crystals. We investigate behavior of the mixtures in the limit, where the Bogoliubov sound velocity that dictates bosonic dynamics is comparable to the Fermi velocity, hence the retardation effects are an important part of the physics. The dynamic Lindhard response function of the fermionic density to changes in the bosonic number of particles above some critical frequency can alter the sign, and consequently the interspecies interaction between particles becomes repulsive in contrast to the static limit (instantaneous and always attractive). Considering the above, we show that the structure of the phase diagrams crucially depends on the difference in masses of the bosons and fermions. We discuss the situations where integrating out the fermionic field provides an additional interaction that can decrease or increase bosonic coherence.
Unusual Finite-Temperature Phase Diagram for Semi-hard-core Bosons in Two Dimensions
NASA Astrophysics Data System (ADS)
Konev, V. V.; Panov, Yu. D.; Korolev, A. V.; Moskvin, A. S.
2016-04-01
The extended bosonic Hubbard model (EBHM) is a paradigmatic model for the highly topical field of ultracold gases in optical lattices. Using quantum Monte Carlo simulations, we have determined the finite-temperature phase diagram of the EBHM with truncation of the on-site Hilbert space to the three lowest occupation states: n = 0, 1, 2 (semi-hard-core boson Hubbard model) given nearest-neighbor repulsion, however, both positive and negative values of the on-site boson-boson coupling U. This model is equivalent to an anisotropic spin-1 XXZ model (n=S_z+1 ) in a magnetic field. In the limit of large negative U (the boson-boson attraction), the model turns into the well-known model of hard-core bosons whose rich phase diagram demonstrates several puzzling features, in particular, signatures of an unusual reentrant behavior with a charge ordering upon increasing the temperature. We have shown that the rise of the correlation parameter U to positive values (the boson-boson repulsion) expectedly leads to a lowering of the temperature of the superfluid transition and unexpectedly to the more and more pronounced "reentrance" effect.
Edison, John R; Dasgupta, Tonnishtha; Dijkstra, Marjolein
2016-08-01
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and co-workers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal close packed (HCP) structure of hard spheres can be stabilized in such a mixture due to the interplay between polymer and the void structure in the crystal phase. Their predictions were based on estimates of the free-energy penalty for adding a single hard polymer chain in the HCP and the competing face centered cubic (FCC) phase. Here we calculate the phase diagram using free-energy calculations of the full binary mixture and find a broad fluid-solid coexistence region and a metastable gas-liquid coexistence region. For the colloid-monomer size ratio considered in this work, we find that the HCP phase is only stable in a small window at relatively high polymer reservoir packing fractions, where the coexisting HCP phase is nearly close packed. Additionally we investigate the structure and dynamic behaviour of these mixtures. PMID:27497577
Phase diagram of the strongly correlated Kane-Mele-Hubbard model
NASA Astrophysics Data System (ADS)
Vaezi, Abolhassan; Mashkoori, Mahdi; Hosseini, Mehdi
2012-05-01
The phase diagram of the strongly correlated Hubbard model with intrinsic spin-orbit coupling on the honeycomb lattice is explored here. We obtain the low-energy effective model describing the spin degree of freedom. The resulting model is then studied by the Schwinger boson and Schwinger fermion approaches. The Schwinger boson method elucidates the boundary between the spin liquid phase and the magnetically ordered phases, Neel order, and incommensurate Neel order. Increasing the strength of the spin-orbit coupling is shown to narrow the width of the spin liquid region. The Schwinger fermion approach sheds further light on the nature of the spin liquid phase. We obtained three different candidates for the spin liquid phase within the mean-field approximation, namely, the gapless spin liquid, topological Mott insulator (fractionalized topological insulator), and chiral spin liquid phases. However, we argue that the gauge fluctuations and the instanton effect may suppress the first two spin liquids, while the chiral spin liquid is stable against gauge fluctuations due to its nontrivial topology.
Phase diagram of octapod-shaped nanocrystals in a quasi-two-dimensional planar geometry
NASA Astrophysics Data System (ADS)
Qi, Weikai; de Graaf, Joost; Qiao, Fen; Marras, Sergio; Manna, Liberato; Dijkstra, Marjolein
2013-04-01
Recently, we reported the formation of crystalline monolayers consisting of octapod-shaped nanocrystals (so-called octapods) that had arranged in a square-lattice geometry through drop deposition and fast evaporation on a substrate [W. Qi, J. de Graaf, F. Qiao, S. Marras, L. Manna, and M. Dijkstra, Nano Lett. 12, 5299 (2012)], 10.1021/nl302620j. In this paper we give a more in-depth exposition on the Monte Carlo simulations in a quasi-two-dimensional (quasi-2D) geometry, by which we modelled the experimentally observed crystal structure formation. Using a simulation model for the octapods consisting of four hard interpenetrating spherocylinders, we considered the effect of the pod length-to-diameter ratio on the phase behavior and we constructed the full phase diagram. The methods we applied to establish the nature of the phase transitions between the various phases are discussed in detail. We also considered the possible existence of a Kosterlitz-Thouless-type phase transition between the isotropic liquid and hexagonal rotator phase for certain pod length-to-diameter ratios. Our methods may prove instrumental in guiding future simulation studies of similar anisotropic nanoparticles in confined geometries and monolayers.
PHASEGO: A toolkit for automatic calculation and plot of phase diagram
NASA Astrophysics Data System (ADS)
Liu, Zhong-Li
2015-06-01
The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, PHASEGO can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure-volume-temperature relations, the Grüneisen parameters, and the Debye temperatures. In order to check its ability of phase transition analysis, I present here two examples: semiconductor GaN and metallic Fe. In the case of GaN, PHASEGO automatically determined and plotted the phase boundaries among the provided zinc blende (ZB), wurtzite (WZ) and rocksalt (RS) structures. In the case of Fe, the results indicate that at high temperature the electronic thermal excitation free energy corrections considerably alter the phase boundaries among the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.
NASA Astrophysics Data System (ADS)
Edison, John R.; Dasgupta, Tonnishtha; Dijkstra, Marjolein
2016-08-01
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and co-workers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal close packed (HCP) structure of hard spheres can be stabilized in such a mixture due to the interplay between polymer and the void structure in the crystal phase. Their predictions were based on estimates of the free-energy penalty for adding a single hard polymer chain in the HCP and the competing face centered cubic (FCC) phase. Here we calculate the phase diagram using free-energy calculations of the full binary mixture and find a broad fluid-solid coexistence region and a metastable gas-liquid coexistence region. For the colloid-monomer size ratio considered in this work, we find that the HCP phase is only stable in a small window at relatively high polymer reservoir packing fractions, where the coexisting HCP phase is nearly close packed. Additionally we investigate the structure and dynamic behaviour of these mixtures.
Evolution of the magnetic field-temperature phase diagram in UAs1-xSex
NASA Astrophysics Data System (ADS)
Plackowski, Tomasz; Matusiak, Marcin; Sznajd, Jozef
2010-09-01
The evolution of the magnetic field-temperature phase diagram of UAs1-xSex with x in the range of 0-0.1 is studied by means of magnetocaloric and specific-heat measurements. Our interest is focused on the high-temperature phase transitions and especially on the point, where the paramagnetic (P) and two ordered phases meet. For undoped UAs these two ordered states are the ferrimagnetic (Fi) and the type-I antiferromagnetic phases. According to Sinha [Phys. Rev. Lett. 45, 1028 (1980)]10.1103/PhysRevLett.45.1028 the antiferromagnetic phase transition is in the vicinity of a Lifshitz point. Furthermore, Kuznietz [J. Magn. Magn. Mater. 61, 246 (1986)]10.1016/0304-8853(86)90033-8 showed that an incommensurate phase (IC) emerges between the type-I (or type-IA) antiferromagnetic and paramagnetic phases in the case of UAs1-xSex with 0
Ab initio calculation of the thermodynamic properties and phase diagram of gallium nitride
NASA Astrophysics Data System (ADS)
Zhou, Ying; Wang, Shaofeng; Wang, Rui; Jiang, Na
2013-12-01
The thermodynamic properties of gallium nitride (GaN) with wurtzite (WZ) and rocksalt (RS) phases have been investigated by carrying out the first principles-calculations, in which the density-functional theory (DFT) and density-functional perturbation theory (DFPT) have been employed. The quasiharmonic approximation (QHA) has been utilized to estimate the free energies. The phonon dispersion, thermal expansion coefficients, bulk modulus, and heat capacities are presented and provided good agreement with the previous calculation and experimental data. Furthermore, the pressure-temperature (P-T) diagram of WZ-RS phase transition of GaN is predicted and the values of transition pressure range from 32.2 GPa at 0 K to about 21 GPa at 2480 K.
NASA Astrophysics Data System (ADS)
Salcedo, D.; Salgado-Olea, G.
2006-12-01
Tropospheric aerosols are usually complex mixtures of inorganic and organic components. Although the thermodynamic properties of inorganic aerosols have been widely studied, the effect of organics on such properties is still under discussion. Solubility in water, water activity of aqueous solutions, deliquescence relative humidity (DRH), eutonic composition, and eutonic DRH were determined for bulk mixtures of malonic acid with ammonium sulfate, ammonium bisulfate, and ammonium nitrate at 25oC over the full range of composition (from 0 wt% to the solubility limit of the mixture components). The data was used to construct equilibrium phase diagrams, which show the phase of the mixtures as a function of total composition, dry mixture composition, water content, and ambient relative humidity. Measured water activity of liquid solutions was compared with an extended Zdanovskii-Stokes-Robinson (ZSR) expression, which then was used to predict water absorption of the mixtures.
PAC investigation on the Zr-rich region of the PZT phase diagram
NASA Astrophysics Data System (ADS)
Alonso, R. E.; Ayala, A. P.; López García, A. R.; Eiras, J. A.
2007-02-01
Previous studies using perturbed angular correlation (PAC) spectroscopy in the PbZr 1-xTi xO 3 (PZT) family of compounds show that whereas PbZrO 3 is characterized by a single probes site with a very well-defined hyperfine interaction, in PZT with x⩾0.1 the probes occupy two distributed sites. In this work, we investigate the Zr-rich region of the PZT phase diagram from x=0.02 up to x=0.08 using PAC in order to correlate the hyperfine parameters with the antiferroelectric-ferroelectric phase transition reported to occur at x=0.05. Two static electric quadrupole interactions, one of them fairly distributed, were detected over the whole Ti concentration range, and an abrupt change in the hyperfine parameters for 0.02< x<0.04 is observed. The behaviour of these parameters and the existence of two probe sites is discussed.
Zero-temperature equation of state and phase diagram of repulsive fermionic mixtures
NASA Astrophysics Data System (ADS)
Fratini, E.; Pilati, S.
2014-08-01
We compute the zero-temperature equation of state of a mixture of two fermionic atomic species with repulsive interspecies interactions using second-order perturbation theory. We vary the interaction strength, the population, and the mass imbalance, and we analyze the competition between different states: homogeneous, partially separated, and fully separated. The canonical phase diagrams are determined for various mass ratios, including the experimentally relevant case of the Li6-K40 mixture. We find substantial differences with respect to the equal-mass case: phase separation occurs at weaker interaction strength, and the partially separated state can be stable even in the limit of a large majority of heavy atoms. We highlight the effects due to correlations by making comparisons with previous mean-field results.
Comelles, F; Caelles, J; Parra, J L; Leal, J S
1992-08-01
Synopsis Multicomponent gel formulations capable of assimilating, simultaneously, several active ingredients of potential application in the cosmetic field were studied. The possibility of formation of a transparent gel was determined using a method which consisted in the optimization of several lipophilic basic compositions, composed of oil, a mixture of surfactants, a sunscreen agent, several vitamins and antioxidants situated in the base of a regular tetrahedron that symbolized the considered system. To this, a polar phase made of water, a cosolvent and urea in appropriate proportions and situated in the fourth vertex, was progressively added. It may be concluded, that the use of phase diagrams on cosmetic systems, constitutes a useful way to select the components and their mutual ratios, allowing an adaptation to the specific requested conditions of formulation. PMID:19272106
A new materials data compilation can help in actinide phase-diagram research
NASA Astrophysics Data System (ADS)
Wallace, P. L.; Calvert, L. D.; Mueller, M. H.; Huang, T. C.; Dann, J. N.; Weissmann, S.
New metals and alloys (M&A) indexes to the Powder Diffraction File (PDF) were developed. All index data were critically reviewed, and the organization, selection of materials, and use of alphabetical formulae are similar to those of Villars and Calvert. The book contains four indexes. The Permuted-Sort Alphabetical Formula Index collects all entries containing a given element in alphabetical formula order. Within phase diagrams, phases are listed in compositional order. The Structure Type Index has entries arranged in Pearson symbol order. Hence, one can easily find all the materials with a given structure. The Common Names Index links common metallurgical names to PDF data. The Strukturbericht Symbol Index links Strukturbericht symbols to the equivalent Pearson symbols and prototype structures.
Majorana modes in InSb nanowires (II): resolving the topological phase diagram
NASA Astrophysics Data System (ADS)
Zhang, Hao; Gül, Önder; de Moor, Michiel; de Vries, Fokko; van Veen, Jasper; van Woerkom, David; Zuo, Kun; Mourik, Vincent; Cassidy, Maja; Geresdi, Attila; Car, Diana; Bakkers, Erik; Goswami, Srijit; Watanabe, Kenji; Taniguchi, Takashi; Kouwenhoven, Leo
Majorana modes in hybrid superconductor-semiconductor nanowire devices can be probed via tunnelling spectroscopy which shows a zero bias peak (ZBP) in differential conductance (1). Majoranas are formed when the Zeeman energy EZ and the chemical potential μ satisfy the condition EZ >√{Δ2 +μ2 } , with Δ the superconducting gap. This Majorana condition outlines the topologically non-trivial phase and predicts a particular dependence of ZBPs on the gate voltage and the external magnetic field. In this talk we show that the magnetic field range of ZBPs can be tuned by gate voltage and vice versa, consistent with these Majorana predictions. Supported by measurements in different external magnetic field orientations, these observations pave the way for exploring the topological phase diagram of spin-orbit coupled semiconductor nanowires with induced superconductivity.
Mapping the phase diagram of DNA force-induced melting in the presence of DNA intercalators
NASA Astrophysics Data System (ADS)
Vladescu, Ioana; McCauley, Micah; Nunez, Megan; Rouzina, Ioulia; Williams, Mark
2006-03-01
The interactions between single DNA molecules and different non-covalent binding agents - the classical intercalator ethidium and compounds from the family of ruthenium complexes - are investigated using an optical tweezers instrument and their effects on the structure and mechanical stability of DNA molecules are quantitatively analyzed using a model of force-induced melting. When a single DNA molecule is stretched beyond its normal contour length, a melting phase transition is observed. Drug binding increases the dsDNA contour length, decreases the DNA elongation upon melting, and increases the DNA melting force. At concentrations of intercalator above critical, no force induced melting of dsDNA is possible. The DNA stretching curves map out a phase diagram for DNA melting in the presence of intercalator, and define its critical point in the force-extension-drug concentration space. Our results allow for the complete thermodynamic characterization of the interaction of these intercalators with DNA.
A non-classical phase diagram for virus-bacterial co-evolution mediated by CRISPR
NASA Astrophysics Data System (ADS)
Han, Pu; Deem, Michael
CRISPR is a newly discovered prokaryotic immune system. Bacteria and archaea with this system incorporate genetic material from invading viruses into their genomes, providing protection against future infection by similar viruses. Due to the cost of CRISPR, bacteria can lose the acquired immunity. We will show an intriguing phase diagram of the virus extinction probability, which when the rate of losing the acquired immunity is small, is more complex than that of the classic predator-prey model. As the CRISPR incorporates genetic material, viruses are under pressure to evolve to escape the recognition by CRISPR, and this co-evolution leads to a non-trivial phase structure that cannot be explained by the classical predator-prey model.
Phase diagram of Rydberg atoms with repulsive van der Waals interaction
Osychenko, O. N.; Astrakharchik, G. E.; Boronat, J.; Lutsyshyn, Y.; Lozovik, Yu. E.
2011-12-15
We report a quantum Monte Carlo calculation of the phase diagram of bosons interacting with a repulsive inverse sixth power pair potential, a model for assemblies of Rydberg atoms in the local van der Waals blockade regime. The model can be parametrized in terms of just two parameters, the reduced density and temperature. Solidification happens to the fcc phase. At zero temperature, the transition density is found with the diffusion Monte Carlo method at density {rho}=3.9 (({Dirac_h}/2{pi}){sup 2}/mC{sub 6}){sup 3/4}, where C{sub 6} is the strength of the interaction. The solidification curve at nonzero temperature is studied with the path-integral Monte Carlo approach and is compared with transitions in corresponding harmonic and classical crystals. Relaxation mechanisms are considered in relation to present experiments.
Phase Diagram of an Extended Quantum Dimer Model on the Hexagonal Lattice
NASA Astrophysics Data System (ADS)
Schlittler, Thiago; Barthel, Thomas; Misguich, Grégoire; Vidal, Julien; Mosseri, Rémy
2015-11-01
We introduce a quantum dimer model on the hexagonal lattice that, in addition to the standard three-dimer kinetic and potential terms, includes a competing potential part counting dimer-free hexagons. The zero-temperature phase diagram is studied by means of quantum Monte Carlo simulations, supplemented by variational arguments. It reveals some new crystalline phases and a cascade of transitions with rapidly changing flux (tilt in the height language). We analyze perturbatively the vicinity of the Rokhsar-Kivelson point, showing that this model has the microscopic ingredients needed for the "devil's staircase" scenario [Eduardo Fradkin et al. Phys. Rev. B 69, 224415 (2004)], and is therefore expected to produce fractal variations of the ground-state flux.
High-pressure high-temperature phase diagram of organic crystal paracetamol.
Smith, Spencer J; Montgomery, Jeffrey M; Vohra, Yogesh K
2016-01-27
High-pressure high-temperature (HPHT) Raman spectroscopy studies have been performed on the organic crystal paracetamol in a diamond anvil cell utilizing boron-doped heating diamond anvil. Isobaric measurements were conducted at pressures up to 8.5 GPa and temperature up to 520 K in five different experiments. Solid state phase transitions from monoclinic Form I → orthorhombic Form II were observed at various pressures and temperatures as well as transitions from Form II → unknown Form IV. The melting temperature for paracetamol was observed to increase with increasing pressures to 8.5 GPa. This new data is combined with previous ambient temperature high-pressure Raman and x-ray diffraction data to create the first HPHT phase diagram of paracetamol. PMID:26732344
High-pressure high-temperature phase diagram of organic crystal paracetamol
NASA Astrophysics Data System (ADS)
Smith, Spencer J.; Montgomery, Jeffrey M.; Vohra, Yogesh K.
2016-01-01
High-pressure high-temperature (HPHT) Raman spectroscopy studies have been performed on the organic crystal paracetamol in a diamond anvil cell utilizing boron-doped heating diamond anvil. Isobaric measurements were conducted at pressures up to 8.5 GPa and temperature up to 520 K in five different experiments. Solid state phase transitions from monoclinic Form I → orthorhombic Form II were observed at various pressures and temperatures as well as transitions from Form II → unknown Form IV. The melting temperature for paracetamol was observed to increase with increasing pressures to 8.5 GPa. This new data is combined with previous ambient temperature high-pressure Raman and x-ray diffraction data to create the first HPHT phase diagram of paracetamol.
Phase Diagram of Collective Motion of Bacterial Cells in a Shallow Circular Pool
NASA Astrophysics Data System (ADS)
Wakita, Jun-ichi; Tsukamoto, Shota; Yamamoto, Ken; Katori, Makoto; Yamada, Yasuyuki
2015-12-01
The collective motion of bacterial cells in a shallow circular pool is systematically studied using the bacterial species Bacillus subtilis. The ratio of cell length to pool diameter (i.e., the reduced cell length) ranges from 0.06 to 0.43 in our experiments. Bacterial cells in a circular pool show various types of collective motion depending on the cell density in the pool and the reduced cell length. The motion is classified into six types, which we call random motion, turbulent motion, one-way rotational motion, two-way rotational motion, random oscillatory motion, and ordered oscillatory motion. Two critical values of reduced cell lengths are evaluated, at which drastic changes in collective motion are induced. A phase diagram is proposed in which the six phases are arranged.
Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt
Pujari, B. S.; Larson, P.; Antropov, V. P.; Belashchenko, K. D.
2015-07-28
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. The application to the Fe1–xMnxPt “magnetic chameleon” system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phasemore » diagram is demonstrated.« less
Cao, Xiaoxiao; Huang, Yingying; Li, Wenbo; Zheng, Zhaoyang; Jiang, Xue; Su, Yan; Zhao, Jijun; Liu, Changling
2016-01-28
Natural gas hydrates are inclusion compounds composed of major light hydrocarbon gaseous molecules (CH4, C2H6, and C3H8) and a water clathrate framework. Understanding the phase stability and formation conditions of natural gas hydrates is crucial for their future exploitation and applications and requires an accurate description of intermolecular interactions. Previous ab initio calculations on gas hydrates were mainly limited by the cluster models, whereas the phase diagram and equilibrium conditions of hydrate formation were usually investigated using the thermodynamic models or empirical molecular simulations. For the first time, we construct the chemical potential phase diagrams of type II clathrate hydrates encapsulated with methane/ethane/propane guest molecules using first-principles thermodynamics. We find that the partially occupied structures (136H2O·1CH4, 136H2O·16CH4, 136H2O·20CH4, 136H2O·1C2H6, and 136H2O·1C3H8) and fully occupied structures (136H2O·24CH4, 136H2O·8C2H6, and 136H2O·8C3H8) are thermodynamically favorable under given pressure-temperature (p-T) conditions. The theoretically predicted equilibrium pressures for pure CH4, C2H6 and C3H8 hydrates at the phase transition point are consistent with the experimental data. These results provide valuable guidance for establishing the relationship between the accurate description of intermolecular noncovalent interactions and the p-T equilibrium conditions of clathrate hydrates and other molecular crystals. PMID:26745181
Computed phase diagrams for the system: Sodium hydroxide-uric acid-hydrochloric acid-water
NASA Astrophysics Data System (ADS)
Brown, W. E.; Gregory, T. M.; Füredi-Milhofer, H.
1987-07-01
Renal stone formation is made complex by the variety of solid phases that are formed, by the number of components in the aqueous phase, and by the multiplicity of ionic dissociation and association processes that are involved. In the present work we apply phase diagrams calculated by the use of equilibrium constants from the ternary system sodium hydroxide-uric acid-water to simplify and make more rigorous the understanding of the factors governing dissolution and precipitation of uric acid (anhydrous and dihydrate) and sodium urate monohydrate. The system is then examined in terms of four components. Finally, procedures are described for fluids containing more than four components. The isotherms, singular points, and fields of supersaturation and undersaturation are shown in various forms of phase diagrams. This system has two notable features: (1) in the coordinates -log[H 2U] versus -log[NaOH], the solubility isotherms for anhydrous uric acid and uric acid dihydrate approximate straight lines with slopes equal to +1 over a wide range of concentrations. As a result, substantial quantities of sodium acid urate monohydrate can precipitate from solution or dissolve without changing the degree of saturation of uric acid significantly. (2) The solubility isotherm for NaHU·H 2O has a deltoid shape with the low-pH branch having a slope of infinity. As a result of the vertical slope of this isotherm, substantial quantities of uric acid can dissolve or precipitate without changing the degree of saturation of sodium acid urate monohydrate significantly. The H 2U-NaOH singular point has a pH of 6.87 at 310 K in the ternary system.
The Ni-rich part of the Al–Ge–Ni phase diagram
Jandl, Isabella; Reichmann, Thomas L.; Richter, Klaus W.
2013-01-01
The Ni-rich part of the ternary system Al–Ge–Ni (xNi > 50 at.%) was investigated by means of optical microscopy, powder X-ray diffraction (XRD), differential thermal analysis (DTA) and scanning electron microscopy (SEM). The two isothermal sections at 550 °C and 700 °C were determined. Within these two sections a new ternary phase, designated as τ4, AlyGe9−yNi13±x (hP66, Ga3Ge6Ni13-type) was detected and investigated by single crystal X-ray diffraction. Another ternary low temperature phase, τ5, was found only in the isothermal section at 550 °C around the composition AlGeNi4. This compound was found to crystallise in the Co2Si type structure (oP12, Pnma). The structure was identified by Rietveld refinement of powder data. The NiAs type (B8) phase based on binary Ge3Ni5 revealed an extended solid solubility of Al and the two isotypic compounds AlNi3 and GeNi3 form a complete solid solution. Based on DTA results, six vertical sections at 55, 60, 70, 75 and 80 at.% Ni and at a constant Al:Ni ratio of 1:3 were constructed. Furthermore, the liquidus surface projection and the reaction scheme (Scheil diagram) were completed by combining our results with previous results from the Ni-poor part of the phase diagram. Six invariant ternary reactions were identified in the Ni-rich part of the system. PMID:27087754
NASA Astrophysics Data System (ADS)
Liu, Guang-Hua; Dou, Jun-Ya; Lu, Peng
2016-03-01
The effect of the Dzyaloshinskii-Moriya interaction (DMI) on ground-state phase diagrams of spin-1 Heisenberg-Ising alternating chains is investigated by the infinite time-evolving block decimation method. Three rich phase diagrams for three cases with different DMIs are obtained and discussed systematically. The DMI on even bonds plays a key role in the ground-state phase diagram, especially the appearance of the Haldane phase. However, the DMI on odd bonds seems to have very weak effect on the phase diagram. Both the odd- and even-string orders become nonzero in the Haldane phase, and have their maximum values at θ = π. For the odd-dimer phase, the even-string correlator vanishes absolutely despite varying θ, but a double-peak structure of the odd-string correlator is observed. Odd-string correlator becomes maximum at θ = π / 2 and 3 π / 2, but vanishes at θ = π. It indicates that the generalized string correlator can be used to distinguish the odd-dimer from the Haldane phase. Doubly degenerate entanglement spectrum is observed in the Haldane phase, which can be regarded as a clear signature of the existence of topological orders. Strong enough transverse nearest-neighbor correlations are found to be very important for the appearance of the Haldane and the odd-dimer phases.
Optimization of the thermodynamic properties and phase diagrams of P2O5-containing systems
NASA Astrophysics Data System (ADS)
Hudon, Pierre; Jung, In-Ho
2014-05-01
P2O5 is an important oxide component in the late stage products of numerous igneous rocks such as granites and pegmatites. Typically, P2O5 combines with CaO and crystallizes in the form of apatite, while in volatile-free conditions, Ca-whitlockite is formed. In spite of their interest, the thermodynamic properties and phase diagrams of P2O5-containg systems are not well known yet. In the case of the pure P2O5 for example, no experimental thermodynamic data are available for the liquid and the O and O' solid phases. As a result, we re-evaluated all the thermodynamic and phase diagram data of the P2O5 unary system [1]. Optimization of the thermodynamic properties and phase diagrams of the binary P2O5 systems was then performed including the Li2O-, Na2O-, MgO-, CaO-, BaO-, MnO-, FeO-, Fe2O3-, ZnO-, Al2O3-, and SiO2-P2O5 [2] systems. All available thermodynamic and phase equilibrium data were simultaneously reproduced in order to obtain a set of model equations for the Gibbs energies of all phases as functions of temperature and composition. In particular, the Gibbs energy of the liquid solution was described using the Modified Quasichemical Model [3-5] implemented in the FactSage software [6]. Thermodynamic modeling of the Li2O-Na2O-K2O-MgO-CaO-FeO-Fe2O3-Al2O3-SiO2 system, which include many granite-forming minerals such as nepheline, leucite, pyroxene, melilite, feldspar and spinel is currently in progress. [1] Jung, I.-H., Hudon, P. (2012) Thermodynamic assessment of P2O5. J. Am. Ceram. Soc., 95 (11), 3665-3672. [2] Rahman, M., Hudon, P. and Jung, I.-H. (2013) A coupled experimental study and thermodynamic modeling of the SiO2-P2O5 system. Metall. Mater. Trans. B, 44 (4), 837-852. [3] Pelton, A.D. and Blander, M. (1984) Computer-assisted analysis of the thermodynamic properties and phase diagrams of slags. Proc. AIME Symp. Metall. Slags Fluxes, TMS-AIME, 281-294. [4] Pelton, A.D. and Blander, M. (1986) Thermodynamic analysis of ordered liquid solutions by a modified
Phase diagram of ν =1/2 +1/2 bilayer bosons with interlayer couplings
NASA Astrophysics Data System (ADS)
Liu, Zhao; Vaezi, Abolhassan; Repellin, Cécile; Regnault, Nicolas
2016-02-01
We present the quantitative phase diagram of the bilayer bosonic fractional quantum Hall system on the torus geometry at total filling factor ν =1 in the lowest Landau level. We consider short-range interactions within and between the two layers, as well as the interlayer tunneling. In the fully polarized regime, we provide an updated detailed numerical analysis to establish the presence of the Moore-Read phase of both even and odd numbers of particles. In the actual bilayer situation, we find that both interlayer interactions and tunneling can provide the physical mechanism necessary for the low-energy physics to be driven by the fully polarized regime, thus leading to the emergence of the Moore-Read phase. Interlayer interactions favor a ferromagnetic phase when the system is SU (2 ) symmetric, while the interlayer tunneling acts as a Zeeman field polarizing the system. Besides the Moore-Read phase, the (220 ) Halperin state and the coupled Moore-Read state are also realized in this model. We study their stability against each other.
The Structure and Phase Diagram of Chiral Alkyl-Serine Monolayers on Mercury
L Tamam; D Medina; T Menahem; Y Mastai; E Sloutskin; S Yefet; M Deutsch
2011-12-31
The structure of liquid-mercury-supported Langmuir films (LFs) of chiral serine-modified fatty acid molecules was studied as a function of length, n = 8-22 carbons, temperature, T = 5-25 C, and surface coverage, A {approx} 40-200 {angstrom}{sup 2} per molecule, for both homochiral and heterochiral compounds. Using surface pressure {pi}-area A isotherms and surface-specific synchrotron X-ray diffraction methods the phase diagram was determined in detail. No lateral order was found for phases comprising surface-parallel molecules, in contrast with unmodified fatty acid LFs on mercury. For phases comprising standing-up molecules, long range lateral order was found for n {>=} 12, but no order for n = 8. The molecules in the ordered phases are extended, and tilt rigidly by {approx}40{sup o} from the surface normal. The homochiral LFs pack in an oblique, single-molecule, unit cell. The heterochiral LFs pack in a body-centered rectangular unit cell, containing two molecules. Unlike unmodified fatty acid LFs, the structure of the standing-up phase does not vary with n, T or A. The interactions underlying these characteristics, and the role of chirality, are discussed.
NASA Astrophysics Data System (ADS)
Li, Chi; Huang, Xingliang
1989-05-01
A technique for constructing the phase diagrams of Te-based pseudobinary IR detector materials on the basis of thermodynamics theory is described and demonstrated. The fundamental principles of the segregation-coefficient and shape-statement methods are reviewed; the computational procedure is explained; and results are presented for HgTe-ZnTe and CdTe-ZnTe. The temperatures in the diagrams are found to be within 0.6 and 15 C, respectively, of the experimentally measured values.
Phase diagram of the Bose-Hubbard model with T{sub 3} symmetry
Rizzi, Matteo; Fazio, Rosario; Cataudella, Vittorio
2006-04-01
We study the quantum phase transition between the insulating and the globally coherent superfluid phases in the Bose-Hubbard model with T{sub 3} structure, the 'dice lattice'. Even in the absence of any frustration the superfluid phase is characterized by modulation of the order parameter on the different sublattices of the T{sub 3} structure. The zero-temperature critical point as a function of magnetic field shows the characteristic 'butterfly' form. At full frustration the superfluid region is strongly suppressed. In addition, due to the existence of the Aharonov-Bohm cages at f=1/2, we find some evidence for the existence of an intermediate insulating phase characterized by a zero superfluid stiffness but finite compressibility. In this intermediate phase bosons are localized due to the external frustration and the topology of the T{sub 3} lattice. We name this new phase the Aharonov-Bohm insulator. In the presence of charge frustration the phase diagram acquires the typical lobe structure. The form and hierarchy of the Mott insulating states with fractional fillings are dictated by the particular topology of the T{sub 3} lattice. The results presented were obtained by a variety of analytical methods: mean-field and variational techniques to approach the phase boundary from the superconducting side and a strongly coupled expansion appropriate for the Mott insulating region. In addition we performed quantum Monte Carlo simulations of the corresponding (2+1)-dimensional XY model to corroborate the analytical calculations with a more accurate quantitative analysis. We finally discuss experimental realization of the T{sub 3} lattice both with optical lattices and with Josephson junction arrays.
Trajectory of the cosmic plasma through the quark matter phase diagram
NASA Astrophysics Data System (ADS)
McInnes, Brett
2016-02-01
Experimental studies of the quark-gluon plasma (QGP) focus on two, in practice distinct, regimes: one in which the baryonic chemical potential μB is essentially zero, the other in which it is of the same order of magnitude as the temperature. The cosmic QGP which dominates the early universe after reheating is normally assumed to be of the first kind, but recently it has been suggested that it might well be of the second: this is the case in the theory of "little inflation." If that is so, then it becomes a pressing issue to fix the trajectory of the Universe, as it cools, through the quark matter phase diagram: in particular, one wishes to know where in that diagram the plasma epoch ends, so that the initial conditions of the hadronic epoch can be determined. Here we combine various tools from strongly coupled QGP theory (the latest lattice results, together with gauge-gravity duality) in order to constrain that trajectory, assuming that little inflation did occur.
How little data is enough? Phase-diagram analysis of sparsity-regularized X-ray computed tomography.
Jørgensen, J S; Sidky, E Y
2015-06-13
We introduce phase-diagram analysis, a standard tool in compressed sensing (CS), to the X-ray computed tomography (CT) community as a systematic method for determining how few projections suffice for accurate sparsity-regularized reconstruction. In CS, a phase diagram is a convenient way to study and express certain theoretical relations between sparsity and sufficient sampling. We adapt phase-diagram analysis for empirical use in X-ray CT for which the same theoretical results do not hold. We demonstrate in three case studies the potential of phase-diagram analysis for providing quantitative answers to questions of undersampling. First, we demonstrate that there are cases where X-ray CT empirically performs comparably with a near-optimal CS strategy, namely taking measurements with Gaussian sensing matrices. Second, we show that, in contrast to what might have been anticipated, taking randomized CT measurements does not lead to improved performance compared with standard structured sampling patterns. Finally, we show preliminary results of how well phase-diagram analysis can predict the sufficient number of projections for accurately reconstructing a large-scale image of a given sparsity by means of total-variation regularization. PMID:25939620
How little data is enough? Phase-diagram analysis of sparsity-regularized X-ray computed tomography
Jørgensen, J. S.; Sidky, E. Y.
2015-01-01
We introduce phase-diagram analysis, a standard tool in compressed sensing (CS), to the X-ray computed tomography (CT) community as a systematic method for determining how few projections suffice for accurate sparsity-regularized reconstruction. In CS, a phase diagram is a convenient way to study and express certain theoretical relations between sparsity and sufficient sampling. We adapt phase-diagram analysis for empirical use in X-ray CT for which the same theoretical results do not hold. We demonstrate in three case studies the potential of phase-diagram analysis for providing quantitative answers to questions of undersampling. First, we demonstrate that there are cases where X-ray CT empirically performs comparably with a near-optimal CS strategy, namely taking measurements with Gaussian sensing matrices. Second, we show that, in contrast to what might have been anticipated, taking randomized CT measurements does not lead to improved performance compared with standard structured sampling patterns. Finally, we show preliminary results of how well phase-diagram analysis can predict the sufficient number of projections for accurately reconstructing a large-scale image of a given sparsity by means of total-variation regularization. PMID:25939620
Phase equilibrium diagram of the uranium-plutonium-carbon system over the range 1200 to 2430/sup 0/C
Udovskii, A.L.; Alekseeva, Z.M.
1982-01-01
An attempt has been made to construct the phase diagram of the uranium-plutonium-carbide (U-Pc-C) system on the basis of information available in the literature. The isothermal sections for 1200; 1655; 1660; 1730; 1765; 1825; 2025; 2140; 2245; 2380 and 2435/sup 0/C from the UC, UC/sub 1/ /sub 5/, UC/sub 2/ and (U/sub 0/ /sub 5/Pu/sub 0/ /sub 5/)C-(U/sub 0/ /sub 5/Pu/sub 0/ /sub 5/)C/sub 1/ /sub 5/ sections of the phase diagram, and a scheme for the mono- and nonvariant equilibria in the U-P-C system in this temperature range have been constructed for the first time. A knowledge of the phase diagram and the thermodynamic properties of the alloys enables calculations to be made of the jumps in the properties of the alloys at the phase boundaries of the phase diagram, the heat capacity, the compressibility, the thermal expansion coefficient, the mutual diffusion coefficient of the components. The partial enthalpies and entropies of the components accompanying the 2nd-type phase transitions, as well as jumps in the heats for 1st-type phase transformations, i.e., for phase reactions. 3 figures.
From zirconia to yttria: Sampling the YSZ phase diagram using sputter-deposited thin films
NASA Astrophysics Data System (ADS)
Götsch, Thomas; Wallisch, Wolfgang; Stöger-Pollach, Michael; Klötzer, Bernhard; Penner, Simon
2016-02-01
Yttria-stabilized zirconia (YSZ) thin films with varying composition between 3 mol% and 40 mol% have been prepared by direct-current ion beam sputtering at a substrate temperature of 300 °C, with ideal transfer of the stoichiometry from the target to the thin film and a high degree of homogeneity, as determined by X-ray photoelectron and energy-dispersive X-ray spectroscopy. The films were analyzed using transmission electron microscopy, revealing that, while the films with 8 mol% and 20 mol% yttria retain their crystal structure from the bulk compound (tetragonal and cubic, respectively), those with 3 mol% and 40 mol% Y2O3 undergo a phase transition upon sputtering (from a tetragonal/monoclinic mixture to purely tetragonal YSZ, and from a rhombohedral structure to a cubic one, respectively). Selected area electron diffraction shows a strong texturing for the three samples with lower yttria-content, while the one with 40 mol% Y2O3 is fully disordered, owing to the phase transition. Additionally, AFM topology images show somewhat similar structures up to 20 mol% yttria, while the specimen with the highest amount of dopant features a lower roughness. In order to facilitate the discussion of the phases present for each sample, a thorough review of previously published phase diagrams is presented.
NASA Astrophysics Data System (ADS)
Honorato Rios, Camila; Kuhnhold, Anja; Bruckner, Johanna; Dannert, Rick; Schilling, Tanja; Lagerwall, Jan
2016-05-01
The cholesteric liquid crystal self-assembly of water-suspended cellulose nanocrystal (CNC) into a helical arrangement was observed already more than 20 years ago and the phenomenon was used to produce iridescent solid films by evaporating the solvent or via sol-gel processing. Yet it remains challenging to produce optically uniform films and to control the pitch reproducibly, reflecting the complexity of the three-stage drying process that is followed in preparing the films. An equilibrium liquid crystal phase formation stage is followed by a non-equilibrium kinetic arrest, which in turn is followed by structural collapse as the remaining solvent is evaporated. Here we focus on the first of these stages, combining a set of systematic rheology and polarizing optics experiments with computer simulations to establish a detailed phase diagram of aqueous CNC suspensions with two different values of the surface charge, up to the concentration where kinetic arrest sets in. We also study the effect of varying ionic strength of the solvent. Within the cholesteric phase regime, we measure the equilibrium helical pitch as a function of the same parameters. We report a hitherto unnoticed change in character of the isotropic-cholesteric transition at increasing ionic strength, with a continuous weakening of the first-order character up to the point where phase coexistence is difficult to detect macroscopically due to substantial critical fluctuations.
NASA Astrophysics Data System (ADS)
Kuklov, A. B.; Blanchard, T.; Svistunov, B. V.
2009-03-01
Weakly interacting Bose gas represents strongly correlated classical field within a domain (determined by the gas parameter ) of its Bose-Einstein condensation (BEC) temperature T=Tc. Thus, N-component weakly interacting mixtures representing some symmetry can potentially exhibit rich phase diagram (PD). In particular, it can feature quasi-molecular phases preceding actual formation of the ODLRO in the vicinity of Tc. However, realization of a specific part of the PD depends on details of interactions. As examples, we consider mixtures characterized by O(2)xO(2) symmetry (N=2) and spin S=1 with the symmetry reduced to U(1)xU(1) (N=3). Monte Carlo simulations of these systems find a single line of the respective two- and three-component BEC transitions which has tricritical point separating II and I order transitions. No quasi-molecular phases have been found despite that na"ive mean field (with one loop correction) predicts it. We discuss how such phases can emerge above the actual N-component BEC transition. One suggestion relies on Feschbach resonance detuned into negative inter-specie scattering length even when the gas parameter remains small. We acknowledge support from NSF grants PHY 0653135, 0653183 and CUNY grant 80209-0914.
Phase diagram of the layered oxide SnO: GW and electron-phonon studies
NASA Astrophysics Data System (ADS)
Chen, Peng-Jen; Jeng, Horng-Tay
2015-11-01
First-principles calculations are performed to study the electronic properties and the electron-phonon interactions of the layered oxide semiconductor SnO. In addition to the high hole mobility that makes SnO a promising material in electronics, it has recently been reported that the semimetallic phase under pressure is superconducting. The superconducting Tc curve exhibits a dome-like feature under pressure and reaches the maximum of 1.4 K at p = 9.2 GPa. Both its crystal structure and the dome-like Tc curve are reminiscent of the Fe-based superconductor FeSe. Motivated by this observation, we investigate the electronic, phonon, and their interactions in SnO using first-principles schemes. GW approximation is adopted to correct the underestimated band gaps, including real and continuous band gaps in the semiconducting and semimetallic phases. The phase diagram showing the semiconductor-to-semimetal transition and the Tc curve has been successfully reproduced. Detailed analysis of the electron-phonon interactions demonstrate the importance of the out-of-plane motions of O atoms and the Sn-s lone pairs for the superconductivity to occur. Our method combining GW and e-ph calculations can be further extended to the study of other materials that undergo insulator-to-superconductor phase transition.
Phase diagram of the layered oxide SnO: GW and electron-phonon studies.
Chen, Peng-Jen; Jeng, Horng-Tay
2015-01-01
First-principles calculations are performed to study the electronic properties and the electron-phonon interactions of the layered oxide semiconductor SnO. In addition to the high hole mobility that makes SnO a promising material in electronics, it has recently been reported that the semimetallic phase under pressure is superconducting. The superconducting Tc curve exhibits a dome-like feature under pressure and reaches the maximum of 1.4 K at p = 9.2 GPa. Both its crystal structure and the dome-like Tc curve are reminiscent of the Fe-based superconductor FeSe. Motivated by this observation, we investigate the electronic, phonon, and their interactions in SnO using first-principles schemes. GW approximation is adopted to correct the underestimated band gaps, including real and continuous band gaps in the semiconducting and semimetallic phases. The phase diagram showing the semiconductor-to-semimetal transition and the Tc curve has been successfully reproduced. Detailed analysis of the electron-phonon interactions demonstrate the importance of the out-of-plane motions of O atoms and the Sn-s lone pairs for the superconductivity to occur. Our method combining GW and e-ph calculations can be further extended to the study of other materials that undergo insulator-to-superconductor phase transition. PMID:26553414
High pressure-low temperature phase diagram of barium: Simplicity versus complexity
NASA Astrophysics Data System (ADS)
Desgreniers, Serge; Tse, John S.; Matsuoka, Takahiro; Ohishi, Yasuo; Li, Quan; Ma, Yanming
2015-11-01
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 of 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.
Electronic and magnetic phase diagram in KxFe2-ySe2 superconductors
Yan, Y. J.; Zhang, M.; Wang, A. F.; Ying, J. J.; Li, Z. Y.; Qin, W.; Luo, X. G.; Li, J. Q.; Hu, Jiangping; Chen, X. H.
2012-01-01
The correlation and competition between antiferromagnetism and superconductivity are one of the most fundamental issues in high temperature superconductors. Superconductivity in high temperature cuprate superconductors arises from suppressing an antiferromagnetic (AFM) Mott insulator1 while in iron-pnictide superconductors arises from AFM semimetals and can coexist with AFM orders23456789. This difference raises many intriguing debates on the relation between the two classes of high temperature superconductors. Recently, superconductivity at 32 K has been reported in iron-chalcogenide superconductors AxFe2−ySe2 (A = K, Rb, and Cs)101112. They have the same structure as that of iron-pnictide 122-system131415. Here, we report electronic and magnetic phase diagram of KxFe2−ySe2 system as a function of Fe valence. We find a superconducting phase sandwiched between two AFM insulating phases. The two insulating phases are characterized by two distinct superstructures caused by Fe vacancy orders with modulation wave vectors of q1 = (1/5, 3/5, 0) and q2 = (1/4, 3/4, 0), respectively. PMID:22355726
Magnetic phase diagram of α-NdIr2Si2
NASA Astrophysics Data System (ADS)
Mihalik, M.; Pospíšil, J.; Hoser, A.; Sechovský, V.
2011-04-01
Magnetism in α-NdIr2Si2 single crystals has been probed through specific-heat, magnetization, magnetic susceptibility, and electrical resistivity measurements as a function of temperature, under an applied magnetic field, and for the magnetization curves under high hydrostatic pressures. Neutron diffraction experiments performed with powder and single-crystal samples were focused on microscopic aspects. Two collinear (Nd moments along the c axis) antiferromagnetic phases are found at low temperatures: a longitudinal sine-modulated structure with the magnetic propagation vector k = (0 0 5/6) at temperatures 18.2(2) K
Phase diagram of the layered oxide SnO: GW and electron-phonon studies
Chen, Peng-Jen; Jeng, Horng-Tay
2015-01-01
First-principles calculations are performed to study the electronic properties and the electron-phonon interactions of the layered oxide semiconductor SnO. In addition to the high hole mobility that makes SnO a promising material in electronics, it has recently been reported that the semimetallic phase under pressure is superconducting. The superconducting Tc curve exhibits a dome-like feature under pressure and reaches the maximum of 1.4 K at p = 9.2 GPa. Both its crystal structure and the dome-like Tc curve are reminiscent of the Fe-based superconductor FeSe. Motivated by this observation, we investigate the electronic, phonon, and their interactions in SnO using first-principles schemes. GW approximation is adopted to correct the underestimated band gaps, including real and continuous band gaps in the semiconducting and semimetallic phases. The phase diagram showing the semiconductor-to-semimetal transition and the Tc curve has been successfully reproduced. Detailed analysis of the electron-phonon interactions demonstrate the importance of the out-of-plane motions of O atoms and the Sn-s lone pairs for the superconductivity to occur. Our method combining GW and e-ph calculations can be further extended to the study of other materials that undergo insulator-to-superconductor phase transition. PMID:26553414
High pressure–low temperature phase diagram of barium: Simplicity versus complexity
Desgreniers, Serge; Tse, John S.; Matsuoka, Takahiro; Ohishi, Yasuo
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 of 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.
Physiologically motivated multiplex Kuramoto model describes phase diagram of cortical activity
Sadilek, Maximilian; Thurner, Stefan
2015-01-01
We derive a two-layer multiplex Kuramoto model from Wilson-Cowan type physiological equations that describe neural activity on a network of interconnected cortical regions. This is mathematically possible due to the existence of a unique, stable limit cycle, weak coupling, and inhibitory synaptic time delays. We study the phase diagram of this model numerically as a function of the inter-regional connection strength that is related to cerebral blood flow, and a phase shift parameter that is associated with synaptic GABA concentrations. We find three macroscopic phases of cortical activity: background activity (unsynchronized oscillations), epileptiform activity (highly synchronized oscillations) and resting-state activity (synchronized clusters/chaotic behaviour). Previous network models could hitherto not explain the existence of all three phases. We further observe a shift of the average oscillation frequency towards lower values together with the appearance of coherent slow oscillations at the transition from resting-state to epileptiform activity. This observation is fully in line with experimental data and could explain the influence of GABAergic drugs both on gamma oscillations and epileptic states. Compared to previous models for gamma oscillations and resting-state activity, the multiplex Kuramoto model not only provides a unifying framework, but also has a direct connection to measurable physiological parameters. PMID:25996547
Physiologically motivated multiplex Kuramoto model describes phase diagram of cortical activity
NASA Astrophysics Data System (ADS)
Sadilek, Maximilian; Thurner, Stefan
2015-05-01
We derive a two-layer multiplex Kuramoto model from Wilson-Cowan type physiological equations that describe neural activity on a network of interconnected cortical regions. This is mathematically possible due to the existence of a unique, stable limit cycle, weak coupling, and inhibitory synaptic time delays. We study the phase diagram of this model numerically as a function of the inter-regional connection strength that is related to cerebral blood flow, and a phase shift parameter that is associated with synaptic GABA concentrations. We find three macroscopic phases of cortical activity: background activity (unsynchronized oscillations), epileptiform activity (highly synchronized oscillations) and resting-state activity (synchronized clusters/chaotic behaviour). Previous network models could hitherto not explain the existence of all three phases. We further observe a shift of the average oscillation frequency towards lower values together with the appearance of coherent slow oscillations at the transition from resting-state to epileptiform activity. This observation is fully in line with experimental data and could explain the influence of GABAergic drugs both on gamma oscillations and epileptic states. Compared to previous models for gamma oscillations and resting-state activity, the multiplex Kuramoto model not only provides a unifying framework, but also has a direct connection to measurable physiological parameters.
NASA Astrophysics Data System (ADS)
Asta, Mark David
In this dissertation it is shown how quantum and statistical mechanical computational techniques can be combined in order to make possible the calculation of thermodynamic properties for solid-state binary substitutional alloy phases from first principles, i.e., from a knowledge of only basic crystallographic information and the atomic numbers of the alloy constituents. The framework which is discussed here for performing such calculations is based on the formalism of cluster expansions. Using this formalism the statistical mechanical problem of computing substitutional alloy thermodynamic properties can be reduced to that of solving a generalized Ising model. It is shown how the parameters describing atomic interactions in such an Ising model can be derived with the structure inversion method from the results of quantum mechanical calculations of zero-temperature total energies for a number of ordered stoichiometric alloy compounds sharing a common underlying parent structure. Once the parameters in the generalized Ising model have been derived, alloy thermodynamic properties can be calculated by a variety of statistical mechanical techniques. In the work presented here the quantum and statistical mechanical calculations have been performed using the linear muffin-tin orbital and cluster variation methods, respectively. These computational methods are both described in some detail. The formalism and computational techniques mentioned in the previous paragraph are applied to the study of alloy phase stability in the Ti-Al and Cd-Mg systems. For Cd -Mg an effort is made to determine the relative magnitudes of the contributions to the alloy free energy arising from configurational disorder, structural relaxations, as well as vibrational and electronic excitations. It is shown that when all of these different contributions to the free energy are included, the calculated solid-state portion of the composition-temperature phase diagram for the Cd -Mg system is in
Phase Diagram and Quantum Order by Disorder in the Kitaev K1-K2 Honeycomb Magnet
NASA Astrophysics Data System (ADS)
Rousochatzakis, Ioannis; Reuther, Johannes; Thomale, Ronny; Rachel, Stephan; Perkins, N. B.
2015-10-01
We show that the topological Kitaev spin liquid on the honeycomb lattice is extremely fragile against the second-neighbor Kitaev coupling K2, which has recently been shown to be the dominant perturbation away from the nearest-neighbor model in iridate Na2 IrO3 , and may also play a role in α -RuCl3 and Li2 IrO3 . This coupling naturally explains the zigzag ordering (without introducing unrealistically large longer-range Heisenberg exchange terms) and the special entanglement between real and spin space observed recently in Na2 IrO3 . Moreover, the minimal K1-K2 model that we present here holds the unique property that the classical and quantum phase diagrams and their respective order-by-disorder mechanisms are qualitatively different due to the fundamentally different symmetries of the classical and quantum counterparts.
Devil's Staircase Phase Diagram of the Fractional Quantum Hall Effect in the Thin-Torus Limit.
Rotondo, Pietro; Molinari, Luca Guido; Ratti, Piergiorgio; Gherardi, Marco
2016-06-24
After more than three decades, the fractional quantum Hall effect still poses challenges to contemporary physics. Recent experiments point toward a fractal scenario for the Hall resistivity as a function of the magnetic field. Here, we consider the so-called thin-torus limit of the Hamiltonian describing interacting electrons in a strong magnetic field, restricted to the lowest Landau level, and we show that it can be mapped onto a one-dimensional lattice gas with repulsive interactions, with the magnetic field playing the role of the chemical potential. The statistical mechanics of such models leads us to interpret the sequence of Hall plateaux as a fractal phase diagram whose landscape shows a qualitative agreement with experiments. PMID:27391740
Perspective on the phase diagram of cuprate high-temperature superconductors
NASA Astrophysics Data System (ADS)
Rybicki, Damian; Jurkutat, Michael; Reichardt, Steven; Kapusta, Czesław; Haase, Jürgen
2016-05-01
Universal scaling laws can guide the understanding of new phenomena, and for cuprate high-temperature superconductivity the influential Uemura relation showed, early on, that the maximum critical temperature of superconductivity correlates with the density of the superfluid measured at low temperatures. Here we show that the charge content of the bonding orbitals of copper and oxygen in the ubiquitous CuO2 plane, measured with nuclear magnetic resonance, reproduces this scaling. The charge transfer of the nominal copper hole to planar oxygen sets the maximum critical temperature. A three-dimensional phase diagram in terms of the charge content at copper as well as oxygen is introduced, which has the different cuprate families sorted with respect to their maximum critical temperature. We suggest that the critical temperature could be raised substantially if one were able to synthesize materials that lead to an increased planar oxygen hole content at the expense of that of planar copper.
Phase diagram for the transition from photonic crystals to dielectric metamaterials
Rybin, Mikhail V.; Filonov, Dmitry S.; Samusev, Kirill B.; Belov, Pavel A.; Kivshar, Yuri S.; Limonov, Mikhail F.
2015-01-01
Photonic crystals and dielectric metamaterials represent two different classes of artificial media but are often composed of similar structural elements. The question is how to distinguish these two types of periodic structures when their parameters, such as permittivity and lattice constant, vary continuously. Here we discuss transition between photonic crystals and dielectric metamaterials and introduce the concept of a phase diagram, based on the physics of Mie and Bragg resonances. We show that a periodic photonic structure transforms into a metamaterial when the Mie gap opens up below the lowest Bragg bandgap where the homogenization approach can be justified and the effective permeability becomes negative. Our theoretical approach is confirmed by microwave experiments for a metacrystal composed of tubes filled with heated water. This analysis yields deep insight into the properties of periodic structures, and provides a useful tool for designing different classes of electromagnetic materials with variable parameters. PMID:26626302
Phase diagram for the transition from photonic crystals to dielectric metamaterials.
Rybin, Mikhail V; Filonov, Dmitry S; Samusev, Kirill B; Belov, Pavel A; Kivshar, Yuri S; Limonov, Mikhail F
2015-01-01
Photonic crystals and dielectric metamaterials represent two different classes of artificial media but are often composed of similar structural elements. The question is how to distinguish these two types of periodic structures when their parameters, such as permittivity and lattice constant, vary continuously. Here we discuss transition between photonic crystals and dielectric metamaterials and introduce the concept of a phase diagram, based on the physics of Mie and Bragg resonances. We show that a periodic photonic structure transforms into a metamaterial when the Mie gap opens up below the lowest Bragg bandgap where the homogenization approach can be justified and the effective permeability becomes negative. Our theoretical approach is confirmed by microwave experiments for a metacrystal composed of tubes filled with heated water. This analysis yields deep insight into the properties of periodic structures, and provides a useful tool for designing different classes of electromagnetic materials with variable parameters. PMID:26626302
Phase diagram for the transition from photonic crystals to dielectric metamaterials
NASA Astrophysics Data System (ADS)
Rybin, Mikhail V.; Filonov, Dmitry S.; Samusev, Kirill B.; Belov, Pavel A.; Kivshar, Yuri S.; Limonov, Mikhail F.
2015-12-01
Photonic crystals and dielectric metamaterials represent two different classes of artificial media but are often composed of similar structural elements. The question is how to distinguish these two types of periodic structures when their parameters, such as permittivity and lattice constant, vary continuously. Here we discuss transition between photonic crystals and dielectric metamaterials and introduce the concept of a phase diagram, based on the physics of Mie and Bragg resonances. We show that a periodic photonic structure transforms into a metamaterial when the Mie gap opens up below the lowest Bragg bandgap where the homogenization approach can be justified and the effective permeability becomes negative. Our theoretical approach is confirmed by microwave experiments for a metacrystal composed of tubes filled with heated water. This analysis yields deep insight into the properties of periodic structures, and provides a useful tool for designing different classes of electromagnetic materials with variable parameters.
Phase diagram of the three-dimensional Anderson model for short-range speckle potentials
NASA Astrophysics Data System (ADS)
Pasek, M.; Zhao, Z.; Delande, D.; Orso, G.
2015-11-01
We investigate the localization properties of atoms moving in a three-dimensional optical lattice in the presence of a disorder potential having the same probability distribution P (V ) as laser speckles, and a spatial correlation length much shorter than the lattice spacing. We find that the disorder-averaged (single-particle) Green's function, calculated via the coherent-potential approximation, is in very good agreement with exact numerics. Using the transfer-matrix method, we compute the phase diagram in the energy-disorder plane and show that its peculiar shape can be understood from the self-consistent theory of localization. In particular, we recover the large asymmetry in the position of the mobility edge for blue and red speckles, which was recently observed numerically for spatially correlated speckle potentials.
Thermodynamics, compressibility, and phase diagram: shock compression of supercritical fluid xenon.
Zheng, J; Chen, Q F; Gu, Y J; Chen, Z Y; Li, C J
2014-09-28
Supercritical fluids have intriguing behaviors at extreme pressure and temperature conditions, prompting the need for thermodynamic properties of supercritical fluid xenon (SCF) under shock compression. Double-shock experimental data on SCF xenon in the 140 GPa pressure range were directly measured by means of a multi-channel pyrometer and a Doppler-pins-system. It entered the so-called warm dense region. We found that the shock compressed SCF Xe had higher dynamic compression and higher number density than that of liquid Xe at same shock pressure. The larger compressibility of SCF Xe in our experiments could be explained that the increase of electronic excitations and ionizations leaded to a large drop of thermal pressure and a softening of Hugoniot. The high pressure phase diagram of xenon was depicted with the aid of the degeneracy, coupling parameter, and current available experiments on the pressure-temperature plane. PMID:25273430
Importance of imaginary chemical potential for determination of QCD phase diagram
NASA Astrophysics Data System (ADS)
Kashiwa, Kouji; Kouno, Hiroaki; Sakai, Yuji; Yahiro, Masanobu
2009-10-01
Lattice QCD (LQCD) calculations have the well-known sign problem at finite real chemical potential. One approach to circumvent the problem is the analytic continuation of LQCD data to real chemical potential from imaginary one. This approach, however, has some problems in moderate real chemical potential region. Therefore, we propose the new approach, Imaginary chemical potential matching approach, to quantitatively determine the QCD phase diagram by using a phenomenological model that reproduce LQCD data at imaginary chemical potential. In this approach, we fit the model parameter by LQCD data at imaginary chemical potential. At the imaginary chemical potential, the QCD partition function has the special periodicity called Roberge-Weiss (RW) periodicity. Therefore, an adopted model must have the RW periodicity. We reveal the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model has the RW periodicity. Moreover, we investigate the meson mass behavior and show that meson mass is useful for fitting the model parameters at imaginary chemical potential.
Solar activity phase diagram and forecast of the coming 23rd cycle.
NASA Astrophysics Data System (ADS)
Pankratov, A. K.; Narmanskij, V. Ya.; Vladimirskij, B. M.
1998-10-01
The phase diagram method is used for investigation of relations between planetary dynamics and solar activity variations. It was found that the calculated moments of solar activity maxima/minima are disposed regularly in the coordinates of the difference of heliocentric longitudes of Uranus-Neptune versus the difference of heliocentric longitudes of Saturn-Neptune. There are separate zones containing maxima (minima) of only the northern (or southern) polarity of solar mean magnetic field. There is also a region where only maxima of small amplitudes are concentrated (Rz < 100). The regularities obtained are used for prognosis of the 23rd cycle. The minimum of activity must be observed in 1999±2. The maximum is forecast in 2006±2. The amplitude Rz can be as small as 60±20. Probably there will be no change of the polarity of the mean solar magnetic field.
Phase diagram of NaxCoO2 studied by Gutzwiller density-functional theory.
Wang, Guang-Tao; Dai, Xi; Fang, Zhong
2008-08-01
The ground state of NaxCoO2 (0.0
Perspective on the phase diagram of cuprate high-temperature superconductors.
Rybicki, Damian; Jurkutat, Michael; Reichardt, Steven; Kapusta, Czesław; Haase, Jürgen
2016-01-01
Universal scaling laws can guide the understanding of new phenomena, and for cuprate high-temperature superconductivity the influential Uemura relation showed, early on, that the maximum critical temperature of superconductivity correlates with the density of the superfluid measured at low temperatures. Here we show that the charge content of the bonding orbitals of copper and oxygen in the ubiquitous CuO2 plane, measured with nuclear magnetic resonance, reproduces this scaling. The charge transfer of the nominal copper hole to planar oxygen sets the maximum critical temperature. A three-dimensional phase diagram in terms of the charge content at copper as well as oxygen is introduced, which has the different cuprate families sorted with respect to their maximum critical temperature. We suggest that the critical temperature could be raised substantially if one were able to synthesize materials that lead to an increased planar oxygen hole content at the expense of that of planar copper. PMID:27150719
Field-temperature phase diagram and entropy landscape of CeAuSb2
NASA Astrophysics Data System (ADS)
Zhao, Lishan; Yelland, Edward A.; Bruin, Jan A. N.; Sheikin, Ilya; Canfield, Paul C.; Fritsch, Veronika; Sakai, Hideaki; Mackenzie, Andrew P.; Hicks, Clifford W.
2016-05-01
We report a field-temperature phase diagram and an entropy map for the heavy-fermion compound CeAuSb2. CeAuSb2 orders antiferromagnetically below TN=6.6 K and has two metamagnetic transitions, at 2.8 and 5.6 T. The locations of the critical end points of the metamagnetic transitions, which may play a strong role in the putative quantum criticality of CeAuSb2 and related compounds, are identified. The entropy map reveals an apparent entropy balance with Fermi-liquid behavior, implying that above the Néel transition the Ce moments are incorporated into the Fermi liquid. High-field data showing that the magnetic behavior is remarkably anisotropic are also reported.
Phase diagram of BaFe2(As1-xPx)2
NASA Astrophysics Data System (ADS)
Hu, Ding; Li, Shiliang; Luo, Huiqian; Dai, Pengcheng
2015-03-01
As a unique system of high temperature Iron-based superconductors, recent experimental results indicate that there is a quantum critical point (QCP) around the optimal level in BaFe2(As1-xPx)2 . We use neutron diffraction, high resolution X-ray scattering and NMR techniques to map out the detailed phase diagram. It is found that the long-range antiferromagnetic (AF) order survives up to the optimal doping level within the instrument resolution. Our results suggest that the evolution of the AF order upon doping in BaFe2(As1-xPx)2 is different from that in the electron-doped Ba(Fe1-xCox)2 As2 or Ba(Fe1-xNix)2 As2.
Phase diagram of CeRh2Si2 under pressure studied by thermopower measurements
NASA Astrophysics Data System (ADS)
Palacio-Morales, A.; Pourret, A.; Knebel, G.; Aoki, D.; Braithwaite; Flouquet, J.
2015-03-01
We report the evolution of thermoelectric power under hydrostatic pressure up to 17 kbar and at low temperature in the heavy fermion compound CeRh2Si2. These measurements were performed using a thermoelectric setup specially designed for piston cylinder pressure cells. The suppression of the antiferromagnetic order (AF) into a paramagnetic order (PM) state was studied and the (T, P) phase diagram was precisely obtained. The different magnetic transitions at low temperature as a function of pressure, AF1-AF2 transition at P'c and AF1-PM transition at Pc, show significant changes in the thermoelectric signal. This support reconstructions of the Fermi surface in agreement with previous de Haas van Alphen experiments.
Perspective on the phase diagram of cuprate high-temperature superconductors
Rybicki, Damian; Jurkutat, Michael; Reichardt, Steven; Kapusta, Czesław; Haase, Jürgen
2016-01-01
Universal scaling laws can guide the understanding of new phenomena, and for cuprate high-temperature superconductivity the influential Uemura relation showed, early on, that the maximum critical temperature of superconductivity correlates with the density of the superfluid measured at low temperatures. Here we show that the charge content of the bonding orbitals of copper and oxygen in the ubiquitous CuO2 plane, measured with nuclear magnetic resonance, reproduces this scaling. The charge transfer of the nominal copper hole to planar oxygen sets the maximum critical temperature. A three-dimensional phase diagram in terms of the charge content at copper as well as oxygen is introduced, which has the different cuprate families sorted with respect to their maximum critical temperature. We suggest that the critical temperature could be raised substantially if one were able to synthesize materials that lead to an increased planar oxygen hole content at the expense of that of planar copper. PMID:27150719
NASA Astrophysics Data System (ADS)
Avena, L.; Thomann, P.
2012-07-01
We perform simulations for one dimensional continuous-time random walks in two dynamic random environments with fast (independent spin-flips) and slow (simple symmetric exclusion) decay of space-time correlations, respectively. We focus on the asymptotic speeds and the scaling limits of such random walks. We observe different behaviors depending on the dynamics of the underlying random environment and the ratio between the jump rate of the random walk and the one of the environment. We compare our data with well known results for static random environment. We observe that the non-diffusive regime known so far only for the static case can occur in the dynamical setup too. Such anomalous fluctuations give rise to a new phase diagram. Further we discuss possible consequences for more general static and dynamic random environments.
Phase diagram for bilayer quantum Hall effect at total filling νT=5
NASA Astrophysics Data System (ADS)
Shi, Chuntai; Jolad, Shivakumar; Regnault, Nicolas; Jain, Jainendra
2009-03-01
There has been much interest in bilayer quantum Hall systems at total filling νT=1, which exhibit excitonic superfluidity at small separations and two uncoupled composite fermion Fermi seas at large separations. We evaluate the phase diagram of the bilayer quantum Hall effect at total filling νT=5, neglecting interlayer tunneling and spin fluctuations, which is expected to be a bilayer excitonic superfluid at small separations and two uncoupled 5/2 FQHE states at large separations. Based on a combination of variational and exact diagonalization (for up to 20 electrons) studies, we estimate that the transition between these states occurs at a layer separation of approximately one magnetic length,independent of the individual layer thickness. The composite fermion Fermi sea is not found to be relevant for any parameters.
Devil's Staircase Phase Diagram of the Fractional Quantum Hall Effect in the Thin-Torus Limit
NASA Astrophysics Data System (ADS)
Rotondo, Pietro; Molinari, Luca Guido; Ratti, Piergiorgio; Gherardi, Marco
2016-06-01
After more than three decades, the fractional quantum Hall effect still poses challenges to contemporary physics. Recent experiments point toward a fractal scenario for the Hall resistivity as a function of the magnetic field. Here, we consider the so-called thin-torus limit of the Hamiltonian describing interacting electrons in a strong magnetic field, restricted to the lowest Landau level, and we show that it can be mapped onto a one-dimensional lattice gas with repulsive interactions, with the magnetic field playing the role of the chemical potential. The statistical mechanics of such models leads us to interpret the sequence of Hall plateaux as a fractal phase diagram whose landscape shows a qualitative agreement with experiments.
Phase diagrams for the spatial public goods game with pool punishment
NASA Astrophysics Data System (ADS)
Szolnoki, Attila; Szabó, György; Perc, Matjaž
2011-03-01
The efficiency of institutionalized punishment is studied by evaluating the stationary states in the spatial public goods game comprising unconditional defectors, cooperators, and cooperating pool punishers as the three competing strategies. Fines and costs of pool punishment are considered as the two main parameters determining the stationary distributions of strategies on the square lattice. Each player collects a payoff from five five-person public goods games, and the evolution of strategies is subsequently governed by imitation based on pairwise comparisons at a low level of noise. The impact of pool punishment on the evolution of cooperation in structured populations is significantly different from that reported previously for peer punishment. Representative phase diagrams reveal remarkably rich behavior, depending also on the value of the synergy factor that characterizes the efficiency of investments payed into the common pool. Besides traditional single- and two-strategy stationary states, a rock-paper-scissors type of cyclic dominance can emerge in strikingly different ways.
On the phase diagram of reentrant condensation in polyelectrolyte-liposome complexation
NASA Astrophysics Data System (ADS)
Sennato, S.; Bordi, F.; Cametti, C.
2004-09-01
Complexation of polyions with oppositely charged spherical liposomes has been investigated by means of dynamic light scattering measurements and a well-defined reentrant condensation has been observed. The phase diagram of charge inversion, recently derived [T. T. Nguyen and B. I. Shklovskii, J. Chem. Phys. 115, 7298 (2001)] for the complexation of DNA with charged spherical macroions, has been employed in order to define the boundaries of the region where polyion-liposome complexes begin to condense, forming larger aggregates, and where aggregates dissolve again, towards isolated polyion-coated-liposome complexes. A reasonable good agreement is observed in the case of complexes formed by negatively charged polyacrylate sodium salt polyions and liposomes built up by cationic lipids (dioleoyltrimethylammoniumpropane), in an extended liposome concentration range.
Noncompact lattice QED with two charges: Phase diagram and renormalization group flow
Ali Khan, A.
1996-06-01
The phase diagram of noncompact lattice QED in four dimensions with staggered fermions of charges 1 and {minus}1/2 is investigated. The renormalized charges are determined and found to be in agreement with perturbation theory. This is an indication that there is no continuum limit with nonvanishing renormalized gauge coupling, and that the theory has a validity bound for every finite value of the renormalized coupling. The renormalization group flow of the charges is investigated and an estimate for the validity bound as a function of the cutoff is obtained. Generalizing this estimate to all fermions in the standard model, it is found that a cutoff at the Planck scale implies that {alpha}{sub {ital R}} has to be less than 1/80. Because of spontaneous chiral symmetry breaking, strongly bound fermion-antifermion composite states are generated. Their spectrum is discussed. {copyright} {ital 1996 The American Physical Society.}
Experimental determination of the magnetic phase diagram of Gd/Fe multilayers
NASA Astrophysics Data System (ADS)
Hahn, W.; Loewenhaupt, M.; Huang, Y. Y.; Felcher, G. P.; Parkin, S. S. P.
1995-12-01
By combining magnetization, Kerr effect measurements, and polarized neutron reflectometry we have determined the magnetic state of [Fe 35 Å/Gd 50 Å]×15 multilayers at different points of the H-T phase diagram. We confirm the predictions of Camley and co-workers for an idealized magnetic superlattice with antiferromagnetic interfacial coupling. The magnetic moments of the Fe and Gd layers are opposite with those of Gd becoming larger below a compensating temperature. The magnetic moments are aligned parallel to the applied magnetic field below a certain value, and then they take a twisted arrangement as the field is increased. The transition may start from the surface or the interior, depending on whether the magnetization of the surface layer is oriented in or opposite to the field direction.
Phase diagram of PZT solid solutions near the morphotropic phase boundary from first principles
NASA Astrophysics Data System (ADS)
Kornev, I.; Bellaiche, L.; Janolin, P.-E.; Dkhil, B.; Suard, E.
2007-03-01
A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of Pb(Zr1-xTix)O3 solid solutions near its morphotropic phase boundary [1]. The use of this numerical technique (i) resolves controversies about the monoclinic ground-state for some Ti compositions, (ii) leads to the discovery of an overlooked phase, and (iii) yields three multiphase points, that are each associated with four phases. Additional neutron diffraction measurements strongly support some of these predictions. [1] Igor A. Kornev, L. Bellaiche, P.-E. Janolin, B. Dkhil, and E. Suard, Phys. Rev. Lett. 97, 157601 (2006) This work is supported by ONR grants N00014-04-1-0413, N00014-01-1-0600 and N00014-01-1-0365, by NSF grant DMR- 0404335, and by DOE grant DE-FG02-05ER46188.
Nonlinear Magnetic Dynamics and The Switching Phase Diagrams in Spintronic Devices
NASA Astrophysics Data System (ADS)
Yan, Shu
Spin-transfer torque induced magnetic switching, by which the spin-polarized current transfers its magnetic moment to the ferromagnetic layer and changes its magnetization, holds great promise towards faster and smaller magnetic bits in data-storage applications due to the lower power consumption and better scalability. We propose an analytic approach which can be used to calculate the switching phase diagram of a nanomagnetic system in the presence of both magnetic field and spin-transfer torque in an exact fashion. This method is applied to the study of switching conditions for the uniaxial, single domain magnetic layers in different spin-transfer devices. In a spin valve with spin polarization collinear with the easy axis, we get a modified Stoner-Wohlfarth astroid which represents many of the features that have been found in experiment. It also shows a self-crossing boundary and demonstrates a region with three stable equilibria. We demonstrate that the region of stable equilibria with energy near the maximum can be reached only through a narrow bottleneck in the field space, which sets a stringent requirement for magnetic field alignment in the experiments. Switching diagrams are then calculated for the setups with magnetic field not perfectly aligned with the easy axis. In a ferromagnet-heavy-metal bilayer device with strong spin Hall effect, the in plane current becomes spin-polarized and transfers its magnetic moment to the ferromagnetic layer by diffusion. The three-dimensional asymmetric phase diagram is calculated. In the case that the external field is confined in the vertical plane defined by the direction of the current and the easy axis, the spin-transfer torque shifts the conventional in-plane (IP) equilibria within the same plane, and also creates two out-of-plane (OOP) equilibria, one of which can be stable. The threshold switching currents for IP switching and OOP switching are discussed. We also address the magnetic switching processes. Damping
NASA Astrophysics Data System (ADS)
Dong, Dong; Zou, Xu-Bo; Guo, Guang-Can
2015-07-01
We studied the system of pure Rashba spin-orbit coupled Bose gas with an in-plane magnetic field. Based on the mean field theory, we obtained the zero temperature phase diagram of the system which exhibits three phases, plane wave (PW) phase, striped wave (SW) phase, and zero momentum (ZM) phase. It was shown that with a growing in-plane field, both SW and ZM phases will eventually turn into the PW phase. Furthermore, we adopted the Bogoliubov theory to study the excitation spectrum as well as the sound speed. Project supported by the National Natural Science Foundation of China (Grant No. 10774088).
Quantum quench phase diagrams of an s -wave BCS-BEC condensate
NASA Astrophysics Data System (ADS)
Yuzbashyan, E. A.; Dzero, M.; Gurarie, V.; Foster, M. S.
2015-03-01
We study the dynamic response of an s -wave BCS-BEC (atomic-molecular) condensate to detuning quenches within the two-channel model beyond the weak-coupling BCS limit. At long times after the quench, the condensate ends up in one of three main asymptotic states (nonequilibrium phases), which are qualitatively similar to those in other fermionic condensates defined by a global complex order parameter. In phase I the amplitude of the order parameter vanishes as a power law, in phase II it goes to a nonzero constant, and in phase III it oscillates persistently. We construct exact quench phase diagrams that predict the asymptotic state (including the many-body wave function) depending on the initial and final detunings and on the Feshbach resonance width. Outside of the weak-coupling regime, both the mechanism and the time dependence of the relaxation of the amplitude of the order parameter in phases I and II are modified. Also, quenches from arbitrarily weak initial to sufficiently strong final coupling do not produce persistent oscillations in contrast to the behavior in the BCS regime. The most remarkable feature of coherent condensate dynamics in various fermion superfluids is an effective reduction in the number of dynamic degrees of freedom as the evolution time goes to infinity. As a result, the long-time dynamics can be fully described in terms of just a few new collective dynamical variables governed by the same Hamiltonian only with "renormalized" parameters. Combining this feature with the integrability of the underlying (e.g., the two-channel) model, we develop and consistently present a general method that explicitly obtains the exact asymptotic state of the system.
First-principles study of an interfacial phase diagram in the V-doped WC-Co system
NASA Astrophysics Data System (ADS)
Johansson, S. A. E.; Wahnström, G.
2012-07-01
We present a method of determining an interfacial phase diagram using density functional theory calculations for interface energetics. Cluster expansions based on these calculations are used in Monte Carlo simulations to obtain configurational free energies. The method is applied to study the segregation of V to the WC(0001)/Co interface and to construct the corresponding interface diagram, a “complexion” phase diagram. By CALPHAD-type analysis for the adjoining bulk phases, a connection with real materials is made. We find that, in equilibrium, the interface contains a thin V-rich film for a wide range of temperatures and chemical potentials of V corresponding to V additions below the (V,W)Cx solubility limit. The results are compared with available experimental data, and implications of the strong segregation of V for the sintering process of V-doped WC-Co are discussed.
Chen, W. J.; Zheng, Yue Wu, C. M.; Wang, B. Ma, D. C.
2014-03-07
Thermodynamic calculation and phase-field simulation have been conducted to investigate the misfit strain-temperature phase diagrams, dielectric property, and domain stability of asymmetric ferroelectric capacitors (FCs), with considering the effects of dissimilar screening properties and work function steps at the two interfaces. The distinct features of asymmetric FCs from their symmetric counterparts have been revealed and discussed. Polar states with nonzero out-of-plane polarization in parallel with the built-in field are found preferential to form in asymmetric FCs. Meanwhile, the built-in field breaks the degeneracy of states with out-of-plane polarization in anti-directions. This leads to the necessity of redefining phases according to the bistability of out-of-plane polarization. Moreover, the phase stability as well as the dielectric behavior can be significantly controlled by the properties of electrodes, misfit strain, and temperature. The phase-field simulation result also shows that polydomain instability would happen in asymmetric FCs as the equivalence of domain stability in anti-directions is destroyed.
Phase diagram of selectively cross-linked block copolymers shows chemically microstructured gel
NASA Astrophysics Data System (ADS)
von der Heydt, Alice; Zippelius, Annette
2015-02-01
We study analytically the intricate phase behavior of cross-linked AB diblock copolymer melts, which can undergo two main phase transitions due to quenched random constraints. Gelation, i.e., spatially random localisation of polymers forming a system-spanning cluster, is driven by increasing the number parameter μ of irreversible, type-selective cross-links between random pairs of A blocks. Self-assembly into a periodic pattern of A/B-rich microdomains (microphase separation) is controlled by the AB incompatibility χ inversely proportional to temperature. Our model aims to capture the system's essential microscopic features, including an ensemble of random networks that reflects spatial correlations at the instant of cross-linking. We identify suitable order parameters and derive a free-energy functional in the spirit of Landau theory that allows us to trace a phase diagram in the plane of μ and χ. Selective cross-links promote microphase separation at higher critical temperatures than in uncross-linked diblock copolymer melts. Microphase separation in the liquid state facilitates gelation, giving rise to a novel gel state whose chemical composition density mirrors the periodic AB pattern.
Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides.
Zhang, Shoutao; Wang, Yanchao; Zhang, Jurong; Liu, Hanyu; Zhong, Xin; Song, Hai-Feng; Yang, Guochun; Zhang, Lijun; Ma, Yanming
2015-01-01
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and a weaker electronegativity. Whether selenium hydrides share similar high-temperature superconductivity remains elusive, but it is a subject of considerable interest. First-principles swarm structure predictions are performed in an effort to seek for energetically stable and metallic selenium hydrides at high pressures. We find the phase diagram of selenium hydrides is rather different from its sulfur analogy, which is indicated by the emergence of new phases and the change of relative stabilities. Three stable and metallic species with stoichiometries of HSe2, HSe and H3Se are identified above ~120 GPa and they all exhibit superconductive behaviors, of which the hydrogen-rich HSe and H3Se phases show high Tc in the range of 40-110 K. Our simulations established the high-temperature superconductive nature of selenium hydrides and provided useful route for experimental verification. PMID:26490223
Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
NASA Astrophysics Data System (ADS)
Zhang, Shoutao; Wang, Yanchao; Zhang, Jurong; Liu, Hanyu; Zhong, Xin; Song, Hai-Feng; Yang, Guochun; Zhang, Lijun; Ma, Yanming
2015-10-01
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and a weaker electronegativity. Whether selenium hydrides share similar high-temperature superconductivity remains elusive, but it is a subject of considerable interest. First-principles swarm structure predictions are performed in an effort to seek for energetically stable and metallic selenium hydrides at high pressures. We find the phase diagram of selenium hydrides is rather different from its sulfur analogy, which is indicated by the emergence of new phases and the change of relative stabilities. Three stable and metallic species with stoichiometries of HSe2, HSe and H3Se are identified above ~120 GPa and they all exhibit superconductive behaviors, of which the hydrogen-rich HSe and H3Se phases show high Tc in the range of 40-110 K. Our simulations established the high-temperature superconductive nature of selenium hydrides and provided useful route for experimental verification.
Phase diagram of selectively cross-linked block copolymers shows chemically microstructured gel.
von der Heydt, Alice; Zippelius, Annette
2015-02-01
We study analytically the intricate phase behavior of cross-linked AB diblock copolymer melts, which can undergo two main phase transitions due to quenched random constraints. Gelation, i.e., spatially random localisation of polymers forming a system-spanning cluster, is driven by increasing the number parameter μ of irreversible, type-selective cross-links between random pairs of A blocks. Self-assembly into a periodic pattern of A/B-rich microdomains (microphase separation) is controlled by the AB incompatibility χ inversely proportional to temperature. Our model aims to capture the system's essential microscopic features, including an ensemble of random networks that reflects spatial correlations at the instant of cross-linking. We identify suitable order parameters and derive a free-energy functional in the spirit of Landau theory that allows us to trace a phase diagram in the plane of μ and χ. Selective cross-links promote microphase separation at higher critical temperatures than in uncross-linked diblock copolymer melts. Microphase separation in the liquid state facilitates gelation, giving rise to a novel gel state whose chemical composition density mirrors the periodic AB pattern. PMID:25662662
High-Pressure High-Temperature Phase Diagram of the Organic Crystal Paracetamol
NASA Astrophysics Data System (ADS)
Smith, Spencer; Montgomery, Jeffrey; Vohra, Yogesh
High-pressure high-temperature (HPHT) Raman spectroscopy studies have been performed on the organic crystal paracetamol in a diamond anvil cell utilizing boron-doped diamond as heating anvil. The HPHT data obtained from boron-doped diamond heater is cross-checked with data obtained using a standard block heater diamond anvil cell. Isobaric measurements were conducted at pressures up to 8.5 GPa and temperature up to 520 K in a number of different experiments. Solid state phase transitions from monoclinic Form I --> orthorhombic Form II were observed at various pressures and temperatures as well as transitions from Form II --> unknown Form IV. The melting temperature for paracetamol was observed to increase with increasing pressures to 8.5 GPa. Our previous angle dispersive x-ray diffraction studies at the Advanced Photon Source has confirmed the existence of two unknown crystal structures Form IV and Form V of paracetamol at high pressure and ambient temperature. The phase transformation from Form II to Form IV occurs at ~8.5 GPa and from Form IV to Form V occurs at ~11 GPa at ambient temperature. Our new data is combined with the previous ambient temperature high-pressure Raman and X- ray diffraction data to create the first HPHT phase diagram of paracetamol. Doe-NNSA Carnegie DOE Alliance Center (CDAC) under Grant Number DE-NA0002006.
Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
Zhang, Shoutao; Wang, Yanchao; Zhang, Jurong; Liu, Hanyu; Zhong, Xin; Song, Hai-Feng; Yang, Guochun; Zhang, Lijun; Ma, Yanming
2015-01-01
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and a weaker electronegativity. Whether selenium hydrides share similar high-temperature superconductivity remains elusive, but it is a subject of considerable interest. First-principles swarm structure predictions are performed in an effort to seek for energetically stable and metallic selenium hydrides at high pressures. We find the phase diagram of selenium hydrides is rather different from its sulfur analogy, which is indicated by the emergence of new phases and the change of relative stabilities. Three stable and metallic species with stoichiometries of HSe2, HSe and H3Se are identified above ~120 GPa and they all exhibit superconductive behaviors, of which the hydrogen-rich HSe and H3Se phases show high Tc in the range of 40–110 K. Our simulations established the high-temperature superconductive nature of selenium hydrides and provided useful route for experimental verification. PMID:26490223
Indications for a critical end point in the phase diagram for hot and dense nuclear matter.
Lacey, Roy A
2015-04-10
Excitation functions for the Gaussian emission source radii difference (R_{out}^{2}-R_{side}^{2}) obtained from two-pion interferometry measurements in Au+Au (sqrt[s_{NN}]=7.7-200 GeV) and Pb+Pb (sqrt[s_{NN}]=2.76 TeV) collisions are studied for a broad range of collision centralities. The observed nonmonotonic excitation functions validate the finite-size scaling patterns expected for the deconfinement phase transition and the critical end point (CEP), in the temperature versus baryon chemical potential (T,μ_{B}) plane of the nuclear matter phase diagram. A finite-size scaling (FSS) analysis of these data suggests a second order phase transition with the estimates T^{cep}∼165 MeV and μ_{B}^{cep}∼95 MeV for the location of the critical end point. The critical exponents (ν≈0.66 and γ≈1.2) extracted via the same FSS analysis place this CEP in the 3D Ising model universality class. PMID:25910113
Observation of the critical end point in the phase diagram for hot and dense nuclear matter
NASA Astrophysics Data System (ADS)
Lacey, Roy
2015-10-01
Excitation functions for the Gaussian emission source radii difference (Rout2 -Rside2) obtained from two-pion interferometry measurements in Au+Au (√{sNN} = 7 . 7 - 200 GeV) and Pb+Pb (√{sNN} = 2 . 76 TeV) collisions, are studied for a broad range of collision centralities. The observed non-monotonic excitation functions validate the finite-size scaling patterns expected for the deconfinement phase transition and the critical end point (CEP), in the temperature vs. baryon chemical potential (T ,μB) plane of the nuclear matter phase diagram. A Dynamic Finite-Size Scaling (DFSS) analysis of these data suggests a second order phase transition with the estimates Tcep 165 MeV and μBcep 95 MeV for the location of the critical end point. The critical exponents (ν 0 . 66 and γ 1 . 2) extracted via the same DFSS analysis, places this CEP in the 3D Ising model universality class. This research is supported by the US DOE under Contract DE-FG02-87ER40331.A008.
Using the electrochemical dimension to build water/Ru(0001) phase diagram
NASA Astrophysics Data System (ADS)
Lespes, Nicolas; Filhol, Jean-Sébastien
2015-01-01
The water monolayer/Ru(0001) electrochemical phase diagram as a function of surface potential and temperature is built using a DFT approach. The monolayer structure with temperature is extracted following the zero-charge line in good agreement with experiments. Below 140 K, a mix of oppositely charged hydroxyl/water and hydride/water domains is found stable; above 140 K, water molecules desorb from the hydride phase leading to a mixture of oppositely charged surface hydride and hydroxyl/water phases; above 280 K, all the residual adsorbed water desorbs. For undissociated water, a Chain structure is found stable and desorbs above 150 K. The observed nano-sized domains are suggested to be the balance between hydroxyl/hydride repulsion that tends to create two well separated domains and opposite charging that tends to favor a domain mix. An isotopic effect is computed to reduce by a factor of 160 the kinetic rate of D2O dissociation (compared to H2O) and is linked to the reduction of the ZPE in the transition state caused by a proton transport chain. Water monolayer/Ru(0001) has a specific reactivity and its organization is highly sensitive to the surface potential suggesting that under electrochemical conditions, the potential is not only tuning directly the chemical reactivity but also indirectly through the solvent structure.
Phase diagram of the ultrafast photoinduced insulator-metal transition in vanadium dioxide
NASA Astrophysics Data System (ADS)
Cocker, T. L.; Titova, L. V.; Fourmaux, S.; Holloway, G.; Bandulet, H.-C.; Brassard, D.; Kieffer, J.-C.; El Khakani, M. A.; Hegmann, F. A.
2012-04-01
We use time-resolved terahertz spectroscopy to probe the ultrafast dynamics of the insulator-metal phase transition induced by femtosecond laser pulses in a nanogranular vanadium dioxide (VO2) film. Based on the observed thresholds for characteristic transient terahertz dynamics, a phase diagram of critical pump fluence versus temperature for the insulator-metal phase transition in VO2 is established for the first time over a broad range of temperatures down to 17 K. We find that both Mott and Peierls mechanisms are present in the insulating state and that the photoinduced transition is nonthermal. We propose a critical-threshold model for the ultrafast photoinduced transition based on a critical density of electrons and a critical density of coherently excited phonons necessary for the structural transition to the metallic state. As a result, evidence is found at low temperatures for an intermediate metallic state wherein the Mott state is melted but the Peierls distortion remains intact, consistent with recent theoretical predictions. Finally, the observed terahertz conductivity dynamics above the photoinduced transition threshold reveal nucleation and growth of metallic nanodomains over picosecond time scales.
Indications for a Critical End Point in the Phase Diagram for Hot and Dense Nuclear Matter
NASA Astrophysics Data System (ADS)
Lacey, Roy A.
2015-04-01
Excitation functions for the Gaussian emission source radii difference (Rout2-Rside2) obtained from two-pion interferometry measurements in Au +Au (√{sN N }=7.7 - 200 GeV ) and Pb +Pb (√{sN N }=2.76 TeV ) collisions are studied for a broad range of collision centralities. The observed nonmonotonic excitation functions validate the finite-size scaling patterns expected for the deconfinement phase transition and the critical end point (CEP), in the temperature versus baryon chemical potential (T ,μB) plane of the nuclear matter phase diagram. A finite-size scaling (FSS) analysis of these data suggests a second order phase transition with the estimates Tcep˜165 MeV and μBcep˜95 MeV for the location of the critical end point. The critical exponents (ν ≈0.66 and γ ≈1.2 ) extracted via the same FSS analysis place this CEP in the 3D Ising model universality class.
The missing boundary in the phase diagram of PbZr(1-x)TixO₃.
Zhang, N; Yokota, H; Glazer, A M; Ren, Z; Keen, D A; Keeble, D S; Thomas, P A; Ye, Z-G
2014-01-01
PbZr(1-x)Ti(x)O3 (PZT) is one of the most important and widely used piezoelectric materials. The study of its local and average structures is of fundamental importance in understanding the origin of its high-performance piezoelectricity. Pair distribution function analysis and Rietveld refinement have been carried out to study both the short- and long-range order in the Zr-rich rhombohedral region of the PZT phase diagram. The nature of the monoclinic phase across the Zr-rich and morphotropic phase boundary area of PZT is clarified. Evidence is found that long-range average rhombohedral and both long- and short-range monoclinic regions coexist at all compositions. In addition, a boundary between a monoclinic (M(A)) structure and another monoclinic (M(B)) structure has been found. The general advantage of a particular monoclinic distortion (M(A)) for high piezoactivity is discussed from a spatial structural model of susceptibility to stress and electric field, which is applicable across the wide field of perovskite materials science. PMID:25342592
NASA Astrophysics Data System (ADS)
Jones, S. P. P.; Evans, D. M.; Carpenter, M. A.; Redfern, S. A. T.; Scott, J. F.; Straube, U.; Schmidt, V. H.
2011-03-01
Tris-sarcosine calcium chloride [(TSCC), (CH3NHCH2COOH)3CaCl2] is a uniaxial ferroelectric (FE) with a displacive second-order phase transition near Tc=130 K. A continuous range of solid solutions can be made by substituting Br for Cl, which lowers Tc to 0 K at ˜72% Br. Such a quantum critical point differs from that in pseudocubic FEs, such as O-18 SrTiO3 or doped KTaO3. For many years, this system was thought to have only two phases, paraelectric and FE, at ambient pressure. However, we find from dielectric and resonant ultrasound spectroscopy that there are four phase transitions in TSCC and in TSCC:Br (for 0 < Br < 40%): Order-disorder of the sarcosine methyl group at 185 K; displacive FE transition at 130 K (in pure TSCC); a second FE transition [previously hypothesized to be antiferroelectric (AFE) but probably not] at 64 K; and a new anomaly at ˜45 K which might be due to a phase transition or to Debye-like freezing of orientational disorder of some part of the sarcosine molecule. The probable sequence of structures is (upon cooling): Pnma with Z=4(D2h16) ambient 500 K > T > 185 K, disordered; Pnma with Z=4(D2h16)185K>T>130K (ordered); Pn21a with Z=4(C2v9)130K>T>64K (FE); P21a (C2h5) with Z =4, 64 K > T > 45 K (not AFE); T < 45 K, unknown structure. A sixth hexagonal structure at high temperatures (>500 K) is hypothesized to be D6h3(P63/mcm) with Z =2, but the samples decompose first at 503 K (230 °C).
Kinetic attractor phase diagrams of active nematic suspensions: the dilute regime.
Forest, M Gregory; Wang, Qi; Zhou, Ruhai
2015-08-28
Large-scale simulations by the authors of the kinetic-hydrodynamic equations for active polar nematics revealed a variety of spatio-temporal attractors, including steady and unsteady, banded (1d) and cellular (2d) spatial patterns. These particle scale activation-induced attractors arise at dilute nanorod volume fractions where the passive equilibrium phase is isotropic, whereas all previous model simulations have focused on the semi-dilute, nematic equilibrium regime and mostly on low-moment orientation tensor and polarity vector models. Here we extend our previous results to complete attractor phase diagrams for active nematics, with and without an explicit polar potential, to map out novel spatial and dynamic transitions, and to identify some new attractors, over the parameter space of dilute nanorod volume fraction and nanorod activation strength. The particle-scale activation parameter corresponds experimentally to a tunable force dipole strength (so-called pushers with propulsion from the rod tail) generated by active rod macromolecules, e.g., catalysis with the solvent phase, ATP-induced propulsion, or light-activated propulsion. The simulations allow 2d spatial variations in all flow and orientational variables and full spherical orientational degrees of freedom; the attractors correspond to numerical integration of a coupled system of 125 nonlinear PDEs in 2d plus time. The phase diagrams with and without the polar interaction potential are remarkably similar, implying that polar interactions among the rodlike particles are not essential to long-range spatial and temporal correlations in flow, polarity, and nematic order. As a general rule, above a threshold, low volume fractions induce 1d banded patterns, whereas higher yet still dilute volume fractions yield 2d patterns. Again as a general rule, varying activation strength at fixed volume fraction induces novel dynamic transitions. First, stationary patterns saturate the instability of the isotropic
Low-temperature phase diagram of Fe1+yTe studied using x-ray diffraction
NASA Astrophysics Data System (ADS)
Koz, Cevriye; Rößler, Sahana; Tsirlin, Alexander A.; Wirth, Steffen; Schwarz, Ulrich
2013-09-01
We used low-temperature synchrotron x-ray diffraction to investigate the structural phase transitions of Fe1+yTe in the vicinity of a tricitical point in the phase diagram. A detailed analysis of the powder diffraction patterns and temperature dependence of the peak widths in Fe1+yTe showed that two-step structural and magnetic phase transitions occur within the compositional range 0.11≤y≤0.13. The phase transitions are sluggish, indicating a strong competition between the orthorhombic and the monoclinic phases. We combine high-resolution diffraction experiments with specific heat, resistivity, and magnetization measurements and present a revised temperature-composition phase diagram for Fe1+yTe.
Effects of the biaxial transverse crystal-field on the phase diagrams of a spin-1 nanowire
NASA Astrophysics Data System (ADS)
Magoussi, H.; Zaim, A.; Boughrara, M.; Kerouad, M.
2016-09-01
By using the effective field theory based on a probability distribution method, the phase diagrams and the magnetic properties of an Ising nanowire in the presence of the biaxial transverse crystal-field are investigated. The effects of the biaxial transverse crystal field, the interfacial coupling and the exchange interaction in the surface on the phase diagram, the magnetization and the internal energy are examined. Some characteristic phenomena are found such as the tricritical behavior, the critical end point and the re-entrant phenomenon.
The phase diagram in the SU(3) Nambu-Jona-Lasinio model with 't Hooft and eight-quark interactions
Moreira, J.; Hiller, B.; Blin, A. H.; Osipov, A. A.
2010-08-05
It is shown that the endpoint of the first order transition line which merges into a crossover regime in the phase diagram of the Nambu--Jona-Lasinio model, extended to include the six-quark 't Hooft and eight-quark interaction Lagrangians, is pushed towards vanishing chemical potential and higher temperatures with increasing strength of the OZI-violating eight-quark interactions. We clarify a connection between the location of the endpoint in the phase diagram and the mechanism of chiral symmetry breaking at the quark level. Constraints on the coupling strengths based on groundstate stability and physical considerations are explained.
The metastable T-P phase diagram and anomalous thermodynamic properties of supercooled water
NASA Astrophysics Data System (ADS)
Ponyatovsky, E. G.; Sinitsyn, V. V.; Pozdnyakova, T. A.
1998-08-01
The metastable T-P phase diagram and the anomalies of the thermodynamic properties of supercooled water are calculated on the basis of a two-level thermodynamic model. Water is considered as a mixture of two components which differ in atomic configurations and correspond to low-density amorphous (lda) and high-density amorphous (hda) ice. The expression for the Gibbs potential of water is written in the form which is analogous to that of usual regular binary solutions. But this model considers the concentration, c, of the components, as a pressure and temperature-dependent internal parameter. There are only four constants in the expression for the Gibbs potential: the differences in the specific volumes, entropies, and energies of the two components and the mixing energy of the components whose values are ΔV0=-3.8 cm3/mol, ΔS0=4.225 J/mol, ΔE0=1037 J/mol, and U=3824 J/mol, respectively. The lda-hda phase equilibrium line terminates at the critical point, Tcr=230 K and Pcr=0.173 kbar, the second critical point in the phase diagram of water. The anomalous thermal dependence of the specific volume, the heat expansion coefficient, and the specific heat of water calculated for the atmospheric pressure is in a good quantitative agreement with the available experimental data. Thus anomalous properties of supercooled water are well explained by the occurrence of the second critical point close to the atmospheric pressure. The absolute value of parameter c is not crucial for the thermal behavior of properties, instead, the anomalies in water are due to the dependence on pressure and temperature. The parameter c behavior is analyzed in various pressure and temperature ranges around the second critical point. The thermal dependence of parameter c is very weak in the temperature range of 290-350 K at atmospheric pressure. As a consequence, the thermodynamic properties of water behave in this range like those of a normal liquid though water stays a mixture of two components
Abdel-Hafiez, M.; Zhao, X.-M.; Kordyuk, A. A.; Fang, Y.-W.; Pan, B.; He, Z.; Duan, C.-G.; Zhao, J.; Chen, X.-J.
2016-01-01
In low-dimensional electron systems, charge density waves (CDW) and superconductivity are two of the most fundamental collective quantum phenomena. For all known quasi-two-dimensional superconductors, the origin and exact boundary of the electronic orderings and superconductivity are still attractive problems. Through transport and thermodynamic measurements, we report on the field-temperature phase diagram in 2H-TaS2 single crystals. We show that the superconducting transition temperature (Tc) increases by one order of magnitude from temperatures at 0.98 K up to 9.15 K at 8.7 GPa when the Tc becomes very sharp. Additionally, the effects of 8.7 GPa illustrate a suppression of the CDW ground state, with critically small Fermi surfaces. Below the Tc the lattice of magnetic flux lines melts from a solid-like state to a broad vortex liquid phase region. Our measurements indicate an unconventional s-wave-like picture with two energy gaps evidencing its multi-band nature. PMID:27534898
Abdel-Hafiez, M; Zhao, X-M; Kordyuk, A A; Fang, Y-W; Pan, B; He, Z; Duan, C-G; Zhao, J; Chen, X-J
2016-01-01
In low-dimensional electron systems, charge density waves (CDW) and superconductivity are two of the most fundamental collective quantum phenomena. For all known quasi-two-dimensional superconductors, the origin and exact boundary of the electronic orderings and superconductivity are still attractive problems. Through transport and thermodynamic measurements, we report on the field-temperature phase diagram in 2H-TaS2 single crystals. We show that the superconducting transition temperature (Tc) increases by one order of magnitude from temperatures at 0.98 K up to 9.15 K at 8.7 GPa when the Tc becomes very sharp. Additionally, the effects of 8.7 GPa illustrate a suppression of the CDW ground state, with critically small Fermi surfaces. Below the Tc the lattice of magnetic flux lines melts from a solid-like state to a broad vortex liquid phase region. Our measurements indicate an unconventional s-wave-like picture with two energy gaps evidencing its multi-band nature. PMID:27534898
The Phase Diagram of Portlandite, Ca(OH)2 at Pressures up to 40 GPa
NASA Astrophysics Data System (ADS)
Kiefer, Boris; Lockwood, Megan
2008-03-01
Hydroxides have attracted significant scientific interest over the past decades. They have been used as analogues to further our understanding of hydrogen bonding in complex materials. Several experimental observations suggest that portlandite undergoes reversible solid state amorphization at high pressures but the cause for this transition and its appearance in portlandite remains unknown. We performed static (0 K) first-principle calculations based on the GGA within the framework of Density-Functional-Theory in order to explore the phase diagram of portlandite for pressures up to 40 GPa. All structures were fully relaxed to determine the ground state of portlandite. We find that a split-site model for the hydrogen array is energetically preferred consistent with neutron diffraction experiments. At a pressure of ˜4.5 GPa we observe a phase transition from trigonal to monoclinic symmetry in agreement with previous studies. At all higher pressures we find that the monoclinic structure is the ground state of portlandite. However, we identified several energetically comparable structures. This indicates that the potential energy surface of portlandite has a surprisingly complex structure. The interplay of these structures suggest that the solid state amorphization is driven by non-hydrostatic stress and allows to rationalize experimentally observed differences between portlandite powders and single-crystals.
Phase diagrams and water activities of aqueous ammonium salts of malonic acid.
Beyer, Keith D; Richardson, Michael; Reusch, Breanna
2011-04-14
Malonic acid has been observed in the free troposphere and as a component of tropospheric aerosol, among other dicarboxylic acids. These aerosols can uptake ammonia, which partially or completely neutralizes the acids. Therefore, the impact of ammoniated dicarboxylic acids on the phases that can exist in aerosols at atmospheric temperatures needs investigation. To that end, the low temperature, solid/liquid phase diagrams of ammonium hydrogen malonate/water, ammonium malonate/water, and triammonium hydrogen malonate/water have been investigated with differential scanning calorimetry and infrared spectroscopy of thin films. Results show that the order of increasing solubility is triammonium hydrogen malonate, ammonium hydrogen malonate, malonic acid, and ammonium malonate. We have also determined a hydrate may form in the ammonium malonate system and decompose below 240 K. We report water activities at the ice melting points for each system up to the respective eutectic concentrations, and find for a given mole fraction of water, increasing ammonium content leads to decreasing water activity coefficients. PMID:21428389
Magnetic and superconducting phase diagram of the half-Heusler topological semimetal HoPdBi.
Nikitin, A M; Pan, Y; Mao, X; Jehee, R; Araizi, G K; Huang, Y K; Paulsen, C; Wu, S C; Yan, B H; de Visser, A
2015-07-15
We report a study of the magnetic and electronic properties of the non-centrosymmetric half-Heusler antiferromagnet HoPdBi (TN = 2.0 K). Magnetotransport measurements show HoPdBi has a semimetallic behavior with a carrier concentration n = 3.7 × 10(18) cm(-3) extracted from the Shubnikov-de Haas effect. The magnetic phase diagram in the field-temperature plane has been determined by transport, magnetization, and thermal expansion measurements: magnetic order is suppressed at BM ~ 3.6 T for T --> 0. Superconductivity with Tc ~ 1.9 K is found in the antiferromagnetic phase. Ac-susceptibility measurements provide solid evidence for bulk superconductivity below Tc = 0.75 K with a screening signal close to a volume fraction of 100%. The upper critical field shows an unusual linear temperature variation with Bc2(T --> 0) = 1.1 T. We also report electronic structure calculations that classify HoPdBi as a new topological semimetal, with a non-trivial band inversion of 0.25 eV. PMID:26086396
NASA Astrophysics Data System (ADS)
Beyer, K. D.; Hansen, A. R.
2002-05-01
We have investigated the H2SO4/H2O binary liquid/solid phase diagram using a highly sensitive differential scanning calorimeter (DSC) and infrared spectroscopy of thin films. In particular we have sought to investigate the region from pure ice to sulfuric acid hemihexahydrate (SAH, H2SO4ú6.5H2O), including a detailed look at the sulfuric acid octahydrate (SAO). Our studies have found that there is a unique, repeatable IR spectra for SAO, which is not merely a combination of spectra of ice and sulfuric acid tetrahydrate (SAT), as has been previously suggested could be the case. From our DSC studies, we have identified the melting, or solid/solid phase transition of the octahydrate. We have also determined from our studies using the energy of fusion for SAO that SAO is a major component of H2SO4 solutions in the range 20 - 40 wt.% when they freeze. Our results indicate that SAO could be a significant portion of solid or partially frozen polar stratospheric cloud particles. As such, key stratospheric reactions should be studied on SAO surfaces.
Investigation of phase diagrams and physical stability of drug-polymer solid dispersions.
Lu, Jiannan; Shah, Sejal; Jo, Seongbong; Majumdar, Soumyajit; Gryczke, Andreas; Kolter, Karl; Langley, Nigel; Repka, Michael A
2015-01-01
Solid dispersion technology has been widely explored to improve the solubility and bioavailability of poorly water-soluble compounds. One of the critical drawbacks associated with this technology is the lack of physical stability, i.e. the solid dispersion would undergo recrystallization or phase separation thus limiting a product's shelf life. In the current study, the melting point depression method was utilized to construct a complete phase diagram for felodipine (FEL)-Soluplus® (SOL) and ketoconazole (KTZ)-Soluplus® (SOL) binary systems, respectively, based on the Flory-Huggins theory. The miscibility or solubility of the two compounds in SOL was also determined. The Flory-Huggins interaction parameter χ values of both systems were calculated as positive at room temperature (25 °C), indicating either compound was miscible with SOL. In addition, the glass transition temperatures of both solid dispersion systems were theoretically predicted using three empirical equations and compared with the practical values. Furthermore, the FEL-SOL solid dispersions were subjected to accelerated stability studies for up to 3 months. PMID:25113671
The Lipid domain Phase diagram in a Dipalmitoyl-PC/Docosahaexnoic Acid-PE/Cholesterol System
NASA Astrophysics Data System (ADS)
Lor, Chai; Hirst, Linda
2011-03-01
Lipid domains in bilayer membrane and polyunsaturated fatty acids (PUFAs) are thought to play an important role in cellular activities. In particular, lipids containing docosahaexnoic acid are an interesting class of PUFAs due to their health benefits. In this project, we perform oxidation measurements of DHA-PE to determine the rate of oxidation in combination with antioxidants. A ternary diagram of DPPC/DHA-PE/cholesterol is mapped out to identify phase separation phenomena using atomic force microscope (AFM). Fluorescence microscopy is also used to image lipid domains in a flat bilayer with fluorescent labels. As expected, we observe the phase, shape, and size of lipid domains changes with varying composition. Moreover, we find that the roughness of the domains changes possibly due to overpacking of cholesterol in domains. This model study provides further understanding of the role of cholesterol in the bilayer membrane leading towards a better understanding of cell membranes. NSF award # DMR 0852791, ``CAREER: Self-Assembly of Polyunsaturated Lipids and Cholesterol In The Cell Membrane.''
Critical point in the QCD phase diagram for extremely strong background magnetic fields
NASA Astrophysics Data System (ADS)
Endrödi, Gergely
2015-07-01
Lattice simulations have demonstrated that a background (electro)magnetic field reduces the chiral/deconfinement transition temperature of quantum chromodynamics for eB < 1 GeV2. On the level of observables, this reduction manifests itself in an enhancement of the Polyakov loop and in a suppression of the light quark condensates (inverse magnetic catalysis) in the transition region. In this paper, we report on lattice simulations of 1 + 1 + 1-flavor QCD at an unprecedentedly high value of the magnetic field eB = 3 .25 GeV2. Based on the behavior of various observables, it is shown that even at this extremely strong field, inverse magnetic catalysis prevails and the transition, albeit becoming sharper, remains an analytic crossover. In addition, we develop an algorithm to directly simulate the asymptotically strong magnetic field limit of QCD. We find strong evidence for a first-order deconfinement phase transition in this limiting theory, implying the presence of a critical point in the QCD phase diagram. Based on the available lattice data, we estimate the location of the critical point.
Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals
NASA Astrophysics Data System (ADS)
Hennig, R. G.; Carlsson, A. E.; Kelton, K. F.; Henley, C. L.
2005-04-01
The ab initio phase diagram determines the energetic stability of the icosahedral TiZrNi quasicrystal. The complete ab initio zero-temperature ternary phase diagram is constructed from the calculated energies of the elemental, binary and ternary Ti-Zr-Ni phases. For this, the icosahedral i -TiZrNi quasicrystal is approximated by periodic structures of up to 123 atoms/unit cell, based on a decorated-tiling model [R. G. Hennig, K. F. Kelton, A. E. Carlsson, and C. L. Henley, Phys. Rev. B 67, 134202 (2003)]. The approximant structures containing the 45-atom Bergman cluster are nearly degenerate in energy, and are all energetically stable against the competing phases. It is concluded that i -TiZrNi is a ground-state quasicrystal, as it is experimentally the low-temperature phase for its composition.
Phase diagram of fractional quantum Hall effect of composite fermions in multicomponent systems
NASA Astrophysics Data System (ADS)
Balram, Ajit C.; Tőke, Csaba; Wójs, A.; Jain, J. K.
2015-01-01
While the integer quantum Hall effect of composite fermions manifests as the prominent fractional quantum Hall effect (FQHE) of electrons, the FQHE of composite fermions produces further, more delicate states, arising from a weak residual interaction between composite fermions. We study the spin phase diagram of these states, motivated by the recent experimental observation by Liu and co-workers [Phys. Rev. Lett. 113, 246803 (2014), 10.1103/PhysRevLett.113.246803 and private communication] of several spin-polarization transitions at 4/5, 5/7, 6/5, 9/7, 7/9, 8/11, and 10/13 in GaAs systems. We show that the FQHE of composite fermions is much more prevalent in multicomponent systems, and consider the feasibility of such states for systems with N components for an SU(N ) symmetric interaction. Our results apply to GaAs quantum wells, wherein electrons have two components, to AlAs quantum wells and graphene, wherein electrons have four components (two spins and two valleys), and to an H-terminated Si(111) surface, which can have six components. The aim of this paper is to provide a fairly comprehensive list of possible incompressible fractional quantum Hall states of composite fermions, their SU(N ) spin content, their energies, and their phase diagram as a function of the generalized "Zeeman" energy. We obtain results at three levels of approximation: from ground-state wave functions of the composite fermion theory, from composite fermion diagonalization, and, whenever possible, from exact diagonalization. Effects of finite quantum well thickness and Landau-level mixing are neglected in this study. We compare our theoretical results with the experiments of Liu and co-workers [Phys. Rev. Lett. 113, 246803 (2014), 10.1103/PhysRevLett.113.246803 and private communication] as well as of Yeh et al., [Phys. Rev. Lett. 82, 592 (1999), 10.1103/PhysRevLett.82.592] for a two-component system.
Complex phase diagram of Ba1 -xNaxFe2As2 : A multitude of phases striving for the electronic entropy
NASA Astrophysics Data System (ADS)
Wang, L.; Hardy, F.; Böhmer, A. E.; Wolf, T.; Schweiss, P.; Meingast, C.
2016-01-01
The low-temperature electronic phase diagram of Ba1 -xNaxFe2As2 , obtained using high-resolution thermal-expansion and specific-heat measurements, is shown to be considerably more complex than previously reported, containing nine different phases. Besides the magnetic C2 and reentrant C4 phases, we find evidence for an additional, presumably magnetic, phase below the usual spin-density-wave transition, as well as a possible incommensurate magnetic phase. All these phases coexist and compete with superconductivity, which is particularly strongly suppressed by the C4-magnetic phase due to a strong reduction of the electronic entropy available for pairing in this phase.
Complex phase diagram of Ba1-xNaxFe2As2: a multitude of phases striving for the electronic entropy
NASA Astrophysics Data System (ADS)
Meingast, Christoph; Wang, Liran; Hardy, Frederic; Boehmer, Anna; Schweiss, Peter; Wolf, Thomas
The low-temperature electronic phase diagram of Ba1-NaxFe2As2, obtained using high-resolution thermal-expansion and specific-heat measurements, is shown to be considerably more complex than previously reported, containing nine different phases. Besides the magnetic C2 and reentrant C4 phases, we find evidence for an additional, presumably magnetic, phase below the usual SDW transition, as well as a possible incommensurate magnetic phase. All these phases coexist and compete with superconductivity, which is particularly strongly suppressed by the C4-magnetic phase due to a strong reduction of the electronic entropy available for pairing in this phase.
Exploring the Phase Diagram SiO2-CO2 at High Pressures and Temperatures
NASA Astrophysics Data System (ADS)
Kavner, A.
2015-12-01
CO2 is an important volatile system relevant for planetary sciences and fundamental chemistry. Molecular CO2 has doubly bonded O=C=O units but high pressure-high temperature (HP-HT) studies have recently shown its transformation into a three-dimensional network of corner-linked [CO4] units analogous to the silica mineral polymorphs, through intermediate non-molecular phases. Here, we report P-V-T data on CO2-IV ice from time-of-flight neutron diffraction experiments, which allow determining the compressibility and thermal expansivity of this intermediate molecular-to-non-molecular phase.1 Aditionally, we have explored the SiO2-CO2 phase diagram and the potential formation of silicon carbonate compounds. New data obtained by laser-heating diamond-anvil experiments in CO2-filled microporous silica polymorphs will be shown. In particular, these HP-HT experiments explore the existence of potential CO2/SiO2 compounds with tetrahedrally-coordinated C/Si atoms by oxygens, which are predicted to be stable (or metastable) by state-of-the-art ab initio simulations.2,3 These theoretical predictions were supported by a recent study that reports the formation of a cristobalite-type Si0.4C0.6O2 solid solution at high-pressures and temperatures, which can be retained as a metastable solid down to ambient conditions.4 Entirely new families of structures could exist based on [CO4]4- units in various degrees of polymerisation, giving rise to a range of chain, sheet and framework solids like those found in silicate chemistry. References[1] S. Palaich et al., Am. Mineral. Submitted (2015) [2] A. Morales-Garcia et al., Theor. Chem. Acc. 132, 1308 (2013) [3] R. Zhou et al., Phys. Rev. X, 4, 011030 (2014) [4] M. Santoro et al. Nature Commun. 5, 3761 (2014)
Structural and magnetic states in layered manganites: An expanding view of the phase diagram
Mitchell, J. F.; Millburn, J. E.; Ling, C.; Argyriou, D. N.; Bordallo, H. N.
2000-01-05
Colossal magnetoresistive (CMR) manganites display a spectacular range of structural, magnetic, and electronic phases as a function of hole concentration, temperature, magnetic field, etc. A1though the bulk of research has concentrated on the 3-D perovskite manganites, the ability to study anisotropic magnetic and electronic interactions made available in reduced dimensions has accelerated interest in the layered Ruddlesden-Popper (R-P) phases of the manganite class. The quest for understanding the coupling among lattice, spin, and electronic degrees of freedom (and dimensionality) is driven by the availability of high quality materials. In this talk, the authors will present recent results on synthesis and magnetic properties of layered manganites from the La{sub 2{minus}2x}Sr{sub 1+2x}Mn{sub 2}O{sub 7} series in the Mn{sup 4+}-rich regime x >0.5. This region of the composition diagram is populated by antiferromagnetic structures that evolve from the A-type layered order to G-type ''rocksalt'' order as x increases. Between these two regimes is a wide region (0.7 < x < 0.9) where an incommensurate magnetic structure is observed. The IC structure joins spin canting and phase separation as a mode for mixed-valent manganites to accommodate FM/AF competition. Transport in these materials is dominated by highly insulating behavior, although a region close to x = 0.5 exhibits metal-nonmetal transitions and an extreme sensitivity to oxygen content. They suggest two possible explanations for this transport behavior at doping just above x = O.5: localization by oxygen defects or charge ordering of Mn{sup 3+}/Mn{sup 4+}sites.
Synthesis, structure, and phase diagram of (Sr1-xNax)Fe2As2 superconductors
NASA Astrophysics Data System (ADS)
Shinohara, N.; Tokiwa, K.; Fujihisa, H.; Gotoh, Y.; Ishida, S.; Kihou, K.; Lee, C. H.; Eisaki, H.; Yoshida, Y.; Iyo, A.
2015-06-01
(Sr1-xNax)Fe2As2 is a family of the so-called ‘122 system’ of Fe-based superconductors. So far, samples with a limited composition range, i.e. polycrystalline samples for 0 ≤ x ≤ 0.42 with a maximum transition temperature (Tc) of 26 K and a single crystal with x = 0.5 and Tc = 35 K, have been synthesized. Here, we report the synthesis of single-phase polycrystalline samples of (Sr1-xNax)Fe2As2 for a wide range of x from 0 to 0.70 using a stainless-steel pipe-and-cap method. The susceptibilities in the normal and superconducting states were measured as a function of x, and an overall superconducting phase diagram was obtained. As x increased, the structural and anti-ferromagnetic phase transition temperature decreased, and superconductivity began to emerge around x = 0.35. Tc exhibited a dome-like composition dependence with a maximum onset Tc of 36.5 K for x = 0.55. The Rietveld refinement of the powder x-ray diffraction pattern at room temperature for x = 0.55 revealed structural parameters such as the lattice parameters a = 3.857(1) Å and c = 12.564(1) Å, an Fe-As bond length lFe-As = 2.394(1) Å, an As-Fe-As bond angle αAs-Fe-As = 107.3(1)°, and an As height from the Fe layer hAs = 1.419(1) Å.