Hydration Phase Diagram of Clay Particles from Molecular Simulations.
Honorio, Tulio; Brochard, Laurent; Vandamme, Matthieu
2017-11-07
Adsorption plays a fundamental role in the behavior of clays. Because of the confinement between solid clay layers on the nanoscale, adsorbed water is structured in layers, which can occupy a specific volume. The transition between these states is intimately related to key features of clay thermo-hydro-mechanical behavior. In this article, we consider the hydration states of clays as phases and the transition between these states as phase changes. The thermodynamic formulation supporting this idea is presented. Then, the results from grand canonical Monte Carlo simulations of sodium montmorillonite are used to derive hydration phase diagrams. The stability analysis presented here explains the coexistence of different hydration states at clay particle scale and improves our understanding of the irreversibilities of clay thermo-hydro-mechanical behavior. Our results provide insights into the mechanics of the elementary constituents of clays, which is crucial for a better understanding of the macroscopic behavior of clay-rich rocks and soils.
Computational phase diagrams of noble gas hydrates under pressure
Energy Technology Data Exchange (ETDEWEB)
Teeratchanan, Pattanasak, E-mail: s1270872@sms.ed.ac.uk; Hermann, Andreas, E-mail: a.hermann@ed.ac.uk [Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3FD (United Kingdom)
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.
Jin, Dongliang; Coasne, Benoit
2017-10-24
Different molecular simulation strategies are used to assess the stability of methane hydrate under various temperature and pressure conditions. First, using two water molecular models, free energy calculations consisting of the Einstein molecule approach in combination with semigrand Monte Carlo simulations are used to determine the pressure-temperature phase diagram of methane hydrate. With these calculations, we also estimate the chemical potentials of water and methane and methane occupancy at coexistence. Second, we also consider two other advanced molecular simulation techniques that allow probing the phase diagram of methane hydrate: the direct coexistence method in the Grand Canonical ensemble and the hyperparallel tempering Monte Carlo method. These two direct techniques are found to provide stability conditions that are consistent with the pressure-temperature phase diagram obtained using rigorous free energy calculations. The phase diagram obtained in this work, which is found to be consistent with previous simulation studies, is close to its experimental counterpart provided the TIP4P/Ice model is used to describe the water molecule.
Accurate description of phase diagram of clathrate hydrates on molecular level
Energy Technology Data Exchange (ETDEWEB)
Belosludov, V.; Subbotin, O. [Niklaev Inst. of Inorganic Chemistry, Novosibirsk (Russian Federation). Siberian Branch of Russian Academy of Science; Belosludov, R.; Mizuseki, H.; Kawazoe, Y. [Tohoku Univ., Aoba-ku, Sendai (Japan). Inst. for Materials Research
2008-07-01
A number of experimental and theoretical studies of hydrogen hydrates have been conducted using different methods. In order to accurately estimate the thermodynamic properties of clathrate hydrates that multiply filling the cages, this paper presented a method based on the solid solution theory of van der Waals and Platteeuw with several modifications, including multiple occupancies, host relaxation, and the description of the quantum nature of hydrogen behavior in the cavities. The validity of the proposed approach was verified for argon, methane, and xenon hydrates. The results were in agreement with known experimental data. The model was then used to calculate the curves of monovariant three-phase equilibrium gas-hydrate-ice and the degree of filling of the large and small cavities for pure hydrogen and mixed hydrogen/propane hydrates in a wide range of pressure and at low temperatures. The paper presented the theory, including equations, monovariant equilibria, and computational details. It was concluded that the proposed model accounted for the influence of guest molecules on the host lattice and guest-guest interaction. The model could be used with other inclusion compounds with the same type of composition such as clathrate silicon, zeolites, and inclusion compounds of semiconductor elements. The calculated curves of monovariant equilibrium agree with the experiment. 33 refs., 1 tab., 9 figs.
Hockney, Roger
1987-01-01
Algorithmic phase diagrams are a neat and compact representation of the results of comparing the execution time of several algorithms for the solution of the same problem. As an example, the recent results are shown of Gannon and Van Rosendale on the solution of multiple tridiagonal systems of equations in the form of such diagrams. The act of preparing these diagrams has revealed an unexpectedly complex relationship between the best algorithm and the number and size of the tridiagonal systems, which was not evident from the algebraic formulae in the original paper. Even so, for a particular computer, one diagram suffices to predict the best algorithm for all problems that are likely to be encountered the prediction being read directly from the diagram without complex calculation.
Ring diagrams and phase transitions
International Nuclear Information System (INIS)
Takahashi, K.
1986-01-01
Ring diagrams at finite temperatures carry most infrared-singular parts among Feynman diagrams. Their effect to effective potentials are in general so significant that one must incorporate them as well as 1-loop diagrams. The author expresses these circumstances in some examples of supercooled phase transitions
Para-equilibrium phase diagrams
International Nuclear Information System (INIS)
Pelton, Arthur D.; Koukkari, Pertti; Pajarre, Risto; Eriksson, Gunnar
2014-01-01
Highlights: • A rapidly cooled system may attain a state of para-equilibrium. • In this state rapidly diffusing elements reach equilibrium but others are immobile. • Application of the Phase Rule to para-equilibrium phase diagrams is discussed. • A general algorithm to calculate para-equilibrium phase diagrams is described. - Abstract: If an initially homogeneous system at high temperature is rapidly cooled, a temporary para-equilibrium state may result in which rapidly diffusing elements have reached equilibrium but more slowly diffusing elements have remained essentially immobile. The best known example occurs when homogeneous austenite is quenched. A para-equilibrium phase assemblage may be calculated thermodynamically by Gibbs free energy minimization under the constraint that the ratios of the slowly diffusing elements are the same in all phases. Several examples of calculated para-equilibrium phase diagram sections are presented and the application of the Phase Rule is discussed. Although the rules governing the geometry of these diagrams may appear at first to be somewhat different from those for full equilibrium phase diagrams, it is shown that in fact they obey exactly the same rules with the following provision. Since the molar ratios of non-diffusing elements are the same in all phases at para-equilibrium, these ratios act, as far as the geometry of the diagram is concerned, like “potential” variables (such as T, pressure or chemical potentials) rather than like “normal” composition variables which need not be the same in all phases. A general algorithm to calculate para-equilibrium phase diagrams is presented. In the limit, if a para-equilibrium calculation is performed under the constraint that no elements diffuse, then the resultant phase diagram shows the single phase with the minimum Gibbs free energy at any point on the diagram; such calculations are of interest in physical vapor deposition when deposition is so rapid that phase
Phase diagrams of the elements
International Nuclear Information System (INIS)
Young, D.A.
1975-01-01
A summary of the pressure-temperature phase diagrams of the elements is presented, with graphs of the experimentally determined solid-solid phase boundaries and melting curves. Comments, including theoretical discussion, are provided for each diagram. The crystal structure of each solid phase is identified and discussed. This work is aimed at encouraging further experimental and theoretical research on phase transitions in the elements
Selected cerium phase diagrams
International Nuclear Information System (INIS)
Gschneidner, K.A. Jr.; Verkade, M.E.
1974-09-01
A compilation of cerium alloy phase equilibria data based on the most reliable information available is presented. The binary systems selected are those of cerium with each of the following twenty nine elements which might be commonly found in steels: Al, Sb, As, Bi, Ca, C, Cr, Co, Nb, Cu, Fe, Pb, Mg, Mn, Mo, Ni, N, O, P, Se, Si, Ag, S, Te, Sn, Ti, W, and Zn. A brief discussion, a summary of crystal lattice parameters where applicable, and a list of references is included for each element surveyed. (U.S.)
Phase diagrams for surface alloys
DEFF Research Database (Denmark)
Christensen, Asbjørn; Ruban, Andrei; Stoltze, Per
1997-01-01
We discuss surface alloy phases and their stability based on surface phase diagrams constructed from the surface energy as a function of the surface composition. We show that in the simplest cases of pseudomorphic overlayers there are four generic classes of systems, characterized by the sign...... is based on density-functional calculations using the coherent-potential approximation and on effective-medium theory. We give self-consistent density-functional results for the segregation energy and surface mixing energy for all combinations of the transition and noble metals. Finally we discuss...
Phase diagram of ammonium nitrate
International Nuclear Information System (INIS)
Dunuwille, Mihindra; Yoo, Choong-Shik
2013-01-01
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 2 , N 2 O, and H 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 ′ transition above 17 GPa and provide new constraints for the melting and phase diagram of AN to 40 GPa and 400°C
High temperature phase equilibria and phase diagrams
Kuo, Chu-Kun; Yan, Dong-Sheng
2013-01-01
High temperature phase equilibria studies play an increasingly important role in materials science and engineering. It is especially significant in the research into the properties of the material and the ways in which they can be improved. This is achieved by observing equilibrium and by examining the phase relationships at high temperature. The study of high temperature phase diagrams of nonmetallic systems began in the early 1900s when silica and mineral systems containing silica were focussed upon. Since then technical ceramics emerged and more emphasis has been placed on high temperature
Phase diagram of ammonium nitrate
Energy Technology Data Exchange (ETDEWEB)
Dunuwille, Mihindra; Yoo, Choong-Shik, E-mail: csyoo@wsu.edu [Department of Chemistry and Institute for Shock Physics, Washington State University, Pullman, Washington 99164 (United States)
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.
Stereo 3D spatial phase diagrams
Energy Technology Data Exchange (ETDEWEB)
Kang, Jinwu, E-mail: kangjw@tsinghua.edu.cn; Liu, Baicheng, E-mail: liubc@tsinghua.edu.cn
2016-07-15
Phase diagrams serve as the fundamental guidance in materials science and engineering. Binary P-T-X (pressure–temperature–composition) and multi-component phase diagrams are of complex spatial geometry, which brings difficulty for understanding. The authors constructed 3D stereo binary P-T-X, typical ternary and some quaternary phase diagrams. A phase diagram construction algorithm based on the calculated phase reaction data in PandaT was developed. And the 3D stereo phase diagram of Al-Cu-Mg ternary system is presented. These phase diagrams can be illustrated by wireframe, surface, solid or their mixture, isotherms and isopleths can be generated. All of these can be displayed by the three typical display ways: electronic shutter, polarization and anaglyph (for example red-cyan glasses). Especially, they can be printed out with 3D stereo effect on paper, and watched by the aid of anaglyph glasses, which makes 3D stereo book of phase diagrams come to reality. Compared with the traditional illustration way, the front of phase diagrams protrude from the screen and the back stretches far behind of the screen under 3D stereo display, the spatial structure can be clearly and immediately perceived. These 3D stereo phase diagrams are useful in teaching and research. - Highlights: • Stereo 3D phase diagram database was constructed, including binary P-T-X, ternary, some quaternary and real ternary systems. • The phase diagrams can be watched by active shutter or polarized or anaglyph glasses. • The print phase diagrams retains 3D stereo effect which can be achieved by the aid of anaglyph glasses.
De Forcrand, Philippe; Forcrand, Philippe de; Philipsen, Owe
2006-01-01
We summarize our recent results on the phase diagram of QCD with N_f=2+1 quark flavors, as a function of temperature T and quark chemical potential \\mu. Using staggered fermions, lattices with temporal extent N_t=4, and the exact RHMC algorithm, we first determine the critical line in the quark mass plane (m_{u,d},m_s) where the finite temperature transition at \\mu=0 is second order. We confirm that the physical point lies on the crossover side of this line. Our data are consistent with a tricritical point at (m_{u,d},m_s) = (0,\\sim 500) MeV. Then, using an imaginary chemical potential, we determine in which direction this second-order line moves as the chemical potential is turned on. Contrary to standard expectations, we find that the region of first-order transitions shrinks in the presence of a chemical potential, which is inconsistent with the presence of a QCD critical point at small chemical potential. The emphasis is put on clarifying the translation of our results from lattice to physical units, and ...
The phase diagram of water at negative pressures: virtual ices.
Conde, M M; Vega, C; Tribello, G A; Slater, B
2009-07-21
The phase diagram of water at negative pressures as obtained from computer simulations for two models of water, TIP4P/2005 and TIP5P is presented. Several solid structures with lower densities than ice Ih, so-called virtual ices, were considered as possible candidates to occupy the negative pressure region of the phase diagram of water. In particular the empty hydrate structures sI, sII, and sH and another, recently proposed, low-density ice structure. The relative stabilities of these structures at 0 K was determined using empirical water potentials and density functional theory calculations. By performing free energy calculations and Gibbs-Duhem integration the phase diagram of TIP4P/2005 was determined at negative pressures. The empty hydrates sII and sH appear to be the stable solid phases of water at negative pressures. The phase boundary between ice Ih and sII clathrate occurs at moderate negative pressures, while at large negative pressures sH becomes the most stable phase. This behavior is in reasonable agreement with what is observed in density functional theory calculations.
CERPHASE: Computer-generated phase diagrams
International Nuclear Information System (INIS)
Ruys, A.J.; Sorrell, C.C.; Scott, F.H.
1990-01-01
CERPHASE is a collection of computer programs written in the programming language basic and developed for the purpose of teaching the principles of phase diagram generation from the ideal solution model of thermodynamics. Two approaches are used in the generation of the phase diagrams: freezing point depression and minimization of the free energy of mixing. Binary and ternary phase diagrams can be generated as can diagrams containing the ideal solution parameters used to generate the actual phase diagrams. Since the diagrams generated utilize the ideal solution model, data input required from the operator is minimal: only the heat of fusion and melting point of each component. CERPHASE is menu-driven and user-friendly, containing simple instructions in the form of screen prompts as well as a HELP file to guide the operator. A second purpose of CERPHASE is in the prediction of phase diagrams in systems for which no experimentally determined phase diagrams are available, enabling the estimation of suitable firing or sintering temperatures for otherwise unknown systems. Since CERPHASE utilizes ideal solution theory, there are certain limitations imposed on the types of systems that can be predicted reliably. 6 refs., 13 refs
Lattice and Phase Diagram in QCD
International Nuclear Information System (INIS)
Lombardo, Maria Paola
2008-01-01
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.
Ferroelectric Phase Diagram of PVDF:PMMA
Li, Mengyuan; Stingelin, Natalie; Michels, Jasper J.; Spijkman, Mark-Jan; Asadi, Kamal; Feldman, Kirill; Blom, Paul W. M.; de Leeuw, Dago M.
2012-01-01
We have investigated the ferroelectric phase diagram of poly(vinylidene fluoride) (PVDF) and poly(methyl methacrylate) (PMMA). The binary nonequilibrium temperature composition diagram was determined and melting of alpha- and beta-phase PVDF was identified. Ferroelectric beta-PVDF:PMMA blend films were made by melting, ice quenching, and subsequent annealing above the glass transition temperature of PMMA, close to the melting temperature of PVDF. Addition of PMMA suppresses the crystallizatio...
Phase diagram of classical electronic bilayers
International Nuclear Information System (INIS)
Ranganathan, S; Johnson, R E
2006-01-01
Extensive molecular dynamics calculations have been performed on classical, symmetric electronic bilayers at various values of the coupling strength Γ and interlayer separation d to delineate its phase diagram in the Γ-d plane. We studied the diffusion, the amplitude of the main peak of the intralayer static structure factor and the peak positions of the intralayer pair correlation function with the aim of defining equivalent signatures of freezing and constructing the resulting phase diagram. It is found that for Γ greater than 75, crystalline structures exist for a certain range of interlayer separations, while liquid phases are favoured at smaller and larger d. It is seen that there is good agreement between our phase diagram and previously published ones
Phase diagram of classical electronic bilayers
Energy Technology Data Exchange (ETDEWEB)
Ranganathan, S [Department of Physics, Royal Military College of Canada, Kingston, Ontario K7K 7B4 (Canada); Johnson, R E [Department of Mathematics and Computer Science, Royal Military College of Canada, Kingston, Ontario K7K 7B4 (Canada)
2006-04-28
Extensive molecular dynamics calculations have been performed on classical, symmetric electronic bilayers at various values of the coupling strength {gamma} and interlayer separation d to delineate its phase diagram in the {gamma}-d plane. We studied the diffusion, the amplitude of the main peak of the intralayer static structure factor and the peak positions of the intralayer pair correlation function with the aim of defining equivalent signatures of freezing and constructing the resulting phase diagram. It is found that for {gamma} greater than 75, crystalline structures exist for a certain range of interlayer separations, while liquid phases are favoured at smaller and larger d. It is seen that there is good agreement between our phase diagram and previously published ones.
Phase diagram distortion from traffic parameter averaging.
Stipdonk, H. Toorenburg, J. van & Postema, M.
2010-01-01
Motorway traffic congestion is a major bottleneck for economic growth. Therefore, research of traffic behaviour is carried out in many countries. Although well describing the undersaturated free flow phase as an almost straight line in a (k,q)-phase diagram, congested traffic observations and
Phase diagram of an extended Agassi model
García-Ramos, J. E.; Dukelsky, J.; Pérez-Fernández, P.; Arias, J. M.
2018-05-01
Background: The Agassi model [D. Agassi, Nucl. Phys. A 116, 49 (1968), 10.1016/0375-9474(68)90482-X] is an extension of the Lipkin-Meshkov-Glick (LMG) model [H. J. Lipkin, N. Meshkov, and A. J. Glick, Nucl. Phys. 62, 188 (1965), 10.1016/0029-5582(65)90862-X] that incorporates the pairing interaction. It is a schematic model that describes the interplay between particle-hole and pair correlations. It was proposed in the 1960s by D. Agassi as a model to simulate the properties of the quadrupole plus pairing model. Purpose: The aim of this work is to extend a previous study by Davis and Heiss [J. Phys. G: Nucl. Phys. 12, 805 (1986), 10.1088/0305-4616/12/9/006] generalizing the Agassi model and analyze in detail the phase diagram of the model as well as the different regions with coexistence of several phases. Method: We solve the model Hamiltonian through the Hartree-Fock-Bogoliubov (HFB) approximation, introducing two variational parameters that play the role of order parameters. We also compare the HFB calculations with the exact ones. Results: We obtain the phase diagram of the model and classify the order of the different quantum phase transitions appearing in the diagram. The phase diagram presents broad regions where several phases, up to three, coexist. Moreover, there is also a line and a point where four and five phases are degenerated, respectively. Conclusions: The phase diagram of the extended Agassi model presents a rich variety of phases. Phase coexistence is present in extended areas of the parameter space. The model could be an important tool for benchmarking novel many-body approximations.
Phase diagrams of diluted transverse Ising nanowire
Energy Technology Data Exchange (ETDEWEB)
Bouhou, S.; Essaoudi, I. [Laboratoire de Physique des Matériaux et Modélisation, des Systèmes, (LP2MS), Unité Associée au CNRST-URAC 08, University of Moulay Ismail, Physics Department, Faculty of Sciences, B.P. 11201 Meknes (Morocco); Ainane, A., E-mail: ainane@pks.mpg.de [Laboratoire de Physique des Matériaux et Modélisation, des Systèmes, (LP2MS), Unité Associée au CNRST-URAC 08, University of Moulay Ismail, Physics Department, Faculty of Sciences, B.P. 11201 Meknes (Morocco); Max-Planck-Institut für Physik Complexer Systeme, Nöthnitzer Str. 38 D-01187 Dresden (Germany); Saber, M. [Laboratoire de Physique des Matériaux et Modélisation, des Systèmes, (LP2MS), Unité Associée au CNRST-URAC 08, University of Moulay Ismail, Physics Department, Faculty of Sciences, B.P. 11201 Meknes (Morocco); Max-Planck-Institut für Physik Complexer Systeme, Nöthnitzer Str. 38 D-01187 Dresden (Germany); Ahuja, R. [Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, 75120 Uppsala (Sweden); Dujardin, F. [Laboratoire de Chimie et Physique des Milieux Complexes (LCPMC), Institut de Chimie, Physique et Matériaux (ICPM), 1 Bd. Arago, 57070 Metz (France)
2013-06-15
In this paper, the phase diagrams of diluted Ising nanowire consisting of core and surface shell coupling by J{sub cs} exchange interaction are studied using the effective field theory with a probability distribution technique, in the presence of transverse fields in the core and in the surface shell. We find a number of characteristic phenomena. In particular, the effect of concentration c of magnetic atoms, the exchange interaction core/shell, the exchange in surface and the transverse fields in core and in surface shell of phase diagrams are investigated. - Highlights: ► We use the EFT to investigate the phase diagrams of Ising transverse nanowire. ► Ferrimagnetic and ferromagnetic cases are investigated. ► The effects of the dilution and the transverse fields in core and shell are studied. ► Behavior of the transition temperature with the exchange interaction is given.
Phase diagrams of diluted transverse Ising nanowire
International Nuclear Information System (INIS)
Bouhou, S.; Essaoudi, I.; Ainane, A.; Saber, M.; Ahuja, R.; Dujardin, F.
2013-01-01
In this paper, the phase diagrams of diluted Ising nanowire consisting of core and surface shell coupling by J cs exchange interaction are studied using the effective field theory with a probability distribution technique, in the presence of transverse fields in the core and in the surface shell. We find a number of characteristic phenomena. In particular, the effect of concentration c of magnetic atoms, the exchange interaction core/shell, the exchange in surface and the transverse fields in core and in surface shell of phase diagrams are investigated. - Highlights: ► We use the EFT to investigate the phase diagrams of Ising transverse nanowire. ► Ferrimagnetic and ferromagnetic cases are investigated. ► The effects of the dilution and the transverse fields in core and shell are studied. ► Behavior of the transition temperature with the exchange interaction is given
Phase Diagrams of Strongly Interacting Theories
DEFF Research Database (Denmark)
Sannino, Francesco
2010-01-01
We summarize the phase diagrams of SU, SO and Sp gauge theories as function of the number of flavors, colors, and matter representation as well as the ones of phenomenologically relevant chiral gauge theories such as the Bars-Yankielowicz and the generalized Georgi-Glashow models. We finally report...
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.
Magnetic phase diagram of a nanocone
International Nuclear Information System (INIS)
Suarez, O; Vargas, P; Escrig, J; Landeros, P; Albir, D; Laroze, D
2008-01-01
In this work we analyze the magnetic properties of truncated conical nanoparticles. Based on the continuous magnetic model we find expressions for the total energy in three different magnetic configurations. Finally, we calculate the magnetic phase diagram as function of the geometrical parameters.
Magnetic phase diagram of a nanocone
Energy Technology Data Exchange (ETDEWEB)
Suarez, O; Vargas, P [Departamento de Fisica, Universidad Tecnica Federico Santa MarIa, P. O. Box 110-V, Valparaiso (Chile); Escrig, J; Landeros, P; Albir, D [Universidad de Santiago de Chile, Depatamento de Fisica, Casilla 307, Correo 2, Santiago (Chile); Laroze, D [Instituto de Fisica, Pontificia Universidad Catolica de Valparaiso, P. O. Box 4059, Valparaiso (Chile)], E-mail: omar.suarez@postgrado.usm.cl
2008-11-01
In this work we analyze the magnetic properties of truncated conical nanoparticles. Based on the continuous magnetic model we find expressions for the total energy in three different magnetic configurations. Finally, we calculate the magnetic phase diagram as function of the geometrical parameters.
Hydration states of AFm cement phases
Energy Technology Data Exchange (ETDEWEB)
Baquerizo, Luis G., E-mail: luis.baquerizoibarra@holcim.com [Innovation, Holcim Technology Ltd., CH-5113 Holderbank (Switzerland); Matschei, Thomas [Innovation, Holcim Technology Ltd., CH-5113 Holderbank (Switzerland); Scrivener, Karen L. [Laboratory of Construction Materials, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Saeidpour, Mahsa; Wadsö, Lars [Building Materials, Lund University, Box 124, 221 000 Lund (Sweden)
2015-07-15
The AFm phase, one of the main products formed during the hydration of Portland and calcium aluminate cement based systems, belongs to the layered double hydrate (LDH) family having positively charged layers and water plus charge-balancing anions in the interlayer. It is known that these phases present different hydration states (i.e. varying water content) depending on the relative humidity (RH), temperature and anion type, which might be linked to volume changes (swelling and shrinkage). Unfortunately the stability conditions of these phases are insufficiently reported. This paper presents novel experimental results on the different hydration states of the most important AFm phases: monocarboaluminate, hemicarboaluminate, strätlingite, hydroxy-AFm and monosulfoaluminate, and the thermodynamic properties associated with changes in their water content during absorption/desorption. This data opens the possibility to model the response of cementitious systems during drying and wetting and to engineer systems more resistant to harsh external conditions.
Random matrix models for phase diagrams
International Nuclear Information System (INIS)
Vanderheyden, B; Jackson, A D
2011-01-01
We describe a random matrix approach that can provide generic and readily soluble mean-field descriptions of the phase diagram for a variety of systems ranging from quantum chromodynamics to high-T c materials. Instead of working from specific models, phase diagrams are constructed by averaging over the ensemble of theories that possesses the relevant symmetries of the problem. Although approximate in nature, this approach has a number of advantages. First, it can be useful in distinguishing generic features from model-dependent details. Second, it can help in understanding the 'minimal' number of symmetry constraints required to reproduce specific phase structures. Third, the robustness of predictions can be checked with respect to variations in the detailed description of the interactions. Finally, near critical points, random matrix models bear strong similarities to Ginsburg-Landau theories with the advantage of additional constraints inherited from the symmetries of the underlying interaction. These constraints can be helpful in ruling out certain topologies in the phase diagram. In this Key Issues Review, we illustrate the basic structure of random matrix models, discuss their strengths and weaknesses, and consider the kinds of system to which they can be applied.
Phase diagram of strongly correlated Fermi systems
International Nuclear Information System (INIS)
Zverev, M.V.; Khodel', V.A.; Baldo, M.
2000-01-01
Phase transitions in uniform Fermi systems with repulsive forces between the particles caused by restructuring of quasiparticle filling n(p) are analyzed. It is found that in terms of variables, i.e. density ρ, nondimensional binding constant η, phase diagram of a strongly correlated Fermi system for rather a wide class of interactions reminds of a puff-pastry pie. Its upper part is filled with fermion condensate, the lower one - with normal Fermi-liquid. They are separated by a narrow interlayer - the Lifshits phase, characterized by the Fermi multibound surface [ru
Refined phase diagram of boron nitride
International Nuclear Information System (INIS)
Solozhenko, V.; Turkevich, V.Z.
1999-01-01
The equilibrium phase diagram of boron nitride thermodynamically calculated by Solozhenko in 1988 has been now refined on the basis of new experimental data on BN melting and extrapolation of heat capacities of BN polymorphs into high-temperature region using the adapted pseudo-Debye model. As compared with the above diagram, the hBN left-reversible cBN equilibrium line is displaced by 60 K toward higher temperatures. The hBN-cBN-L triple point has been calculated to be at 3480 ± 10 K and 5.9 ± 0.1 GPa, while the hBN-L-V triple point is at T = 3400 ± 20 K and p = 400 ± 20 Pa, which indicates that the region of thermodynamic stability of vapor in the BN phase diagram is extremely small. It has been found that the slope of the cBN melting curve is positive whereas the slope of hBN melting curve varies from positive between ambient pressure and 3.4 GPa to negative at higher pressures
Magnetic phase diagrams of UNiGe
International Nuclear Information System (INIS)
Nakotte, H.; Hagmusa, I.H.; Klaasse, J.C.P.; Hagmusa, I.H.; Klaasse, J.C.P.
1997-01-01
UNiGe undergoes two magnetic transitions in zero field. Here, the magnetic diagrams of UNiGe for B parallel b and B parallel c are reported. We performed temperatures scans of the magnetization in static magnetic fields up to 19.5T applied along the b and c axes. For both orientations 3 magnetic phases have been identified in the B-T diagrams. We confirmed the previously reported phase boundaries for B parallel c, and in addition we determined the location of the phase boundaries for B parallel b. We discuss a possible relationship of the two zero-field antiferromagnetic phases (commensurate: T<42K; incommensurate: 42K< T<50K) and the field-induced phase, which, at low temperatures, occurs between 18 and 25T or 4 and 10T for B parallel b or B parallel c, respectively. Finally, we discuss the field dependence of the electronic contribution γ to the specific heat for B parallel c up to 17.5T, and we find that its field dependence is similar to the one found in more itinerant uranium compounds
Phase diagram for interacting Bose gases
International Nuclear Information System (INIS)
Morawetz, K.; Maennel, M.; Schreiber, M.
2007-01-01
We propose a modified form of the inversion method in terms of a self-energy expansion to access the phase diagram of the Bose-Einstein transition. The dependence of the critical temperature on the interaction parameter is calculated. This is discussed with the help of a condition for Bose-Einstein condensation in interacting systems which follows from the pole of the T matrix in the same way as from the divergence of the medium-dependent scattering length. A many-body approximation consisting of screened ladder diagrams is proposed, which describes the Monte Carlo data more appropriately. The specific results are that a non-self-consistent T matrix leads to a linear coefficient in leading order of 4.7, the screened ladder approximation to 2.3, and the self-consistent T matrix due to the effective mass to a coefficient of 1.3 close to the Monte Carlo data
The phase diagram of ammonium nitrate
Chellappa, Raja S.; Dattelbaum, Dana M.; Velisavljevic, Nenad; Sheffield, Stephen
2012-08-01
The pressure-temperature (P-T) phase diagram of ammonium nitrate (AN) [NH4NO3] has been determined using synchrotron x-ray diffraction (XRD) and Raman spectroscopy measurements. Phase boundaries were established by characterizing phase transitions to the high temperature polymorphs during multiple P-T measurements using both XRD and Raman spectroscopy measurements. At room temperature, the ambient pressure orthorhombic (Pmmn) AN-IV phase was stable up to 45 GPa and no phase transitions were observed. AN-IV phase was also observed to be stable in a large P-T phase space. The phase boundaries are steep with a small phase stability regime for high temperature phases. A P-V-T equation of state based on a high temperature Birch-Murnaghan formalism was obtained by simultaneously fitting the P-V isotherms at 298, 325, 446, and 467 K, thermal expansion data at 1 bar, and volumes from P-T ramping experiments. Anomalous thermal expansion behavior of AN was observed at high pressure with a modest negative thermal expansion in the 3-11 GPa range for temperatures up to 467 K. The role of vibrational anharmonicity in this anomalous thermal expansion behavior has been established using high P-T Raman spectroscopy.
Gas hydrate phase equilibria measurement techniques and phase rule considerations
International Nuclear Information System (INIS)
Beltran, Juan G.; Bruusgaard, Hallvard; Servio, Phillip
2012-01-01
Highlights: → Inconsistencies found in hydrate literature. → Clarification to the number of variables needed to satisfy and justify equilibrium data. → Application of phase rule to mixed hydrate systems. → Thermodynamically consistent format to present data. - Abstract: A brief review of the Gibbs phase rule for non-reacting systems and its correct application to clathrate hydrates is presented. Clarification is provided for a common mistake found in hydrate phase-equilibria literature, whereby initial compositions are used as intensive variables to satisfy the Gibbs phase rule instead of the equilibrium values. The system of (methane + carbon dioxide + water) under (hydrate + liquid + vapor) equilibrium is used as a case study to illustrate key points and suggestions to improve experimental techniques are proposed.
Critical point analysis of phase envelope diagram
Energy Technology Data Exchange (ETDEWEB)
Soetikno, Darmadi; Siagian, Ucok W. R. [Department of Petroleum Engineering, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia); Kusdiantara, Rudy, E-mail: rkusdiantara@s.itb.ac.id; Puspita, Dila, E-mail: rkusdiantara@s.itb.ac.id; Sidarto, Kuntjoro A., E-mail: rkusdiantara@s.itb.ac.id; Soewono, Edy; Gunawan, Agus Y. [Department of Mathematics, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia)
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
International Nuclear Information System (INIS)
Soetikno, Darmadi; Siagian, Ucok W. R.; Kusdiantara, Rudy; Puspita, Dila; Sidarto, Kuntjoro A.; Soewono, Edy; Gunawan, Agus Y.
2014-01-01
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
Topological phase diagram of superconducting carbon nanotubes
Energy Technology Data Exchange (ETDEWEB)
Milz, Lars; Marganska-Lyzniak, Magdalena; Grifoni, Milena [Institut I - Theoretische Physik Universitaet Regensburg (Germany)
2016-07-01
The topological superconducting phase diagram of superconducting carbon nanotubes is discussed. Under the assumption of a short-ranged pairing potential, there are two spin-singlet states: an s-wave and an exotic p + ip-wave that are possible because of the special structure of the honeycomb lattice. The consequences for the possible presence of Majorana edge states in carbon nanotubes are addressed. In particular, regions in the magnetic field-chemical potential plane possibly hosting localized Majorana modes are discussed.
International Nuclear Information System (INIS)
Mironov, K.E.
1981-01-01
An area of the Pr-P system, adjoining to the Pr ordinate, is plotted up by the DTA method. Presence of P solid solution in Pr is established. Data on thermal stability of PrP, PrP 2 , PrP 5 and PrP 7 are generalized. The diagram of phase transformations in Pr-P system is plotted up proceeding from the whole complex of the data, presented. A supposition is made on a possible formation of solid solutions between the highest polyphosphide and phosphorus [ru
Phase Diagram of Spiking Neural Networks
Directory of Open Access Journals (Sweden)
Hamed eSeyed-Allaei
2015-03-01
Full Text Available In computer simulations of spiking neural networks, often it is assumed that every two neurons of the network are connected by a probablilty of 2%, 20% of neurons are inhibitory and 80% are excitatory. These common values are based on experiments, observations. but here, I take a different perspective, inspired by evolution. I simulate many networks, each with a different set of parameters, and then I try to figure out what makes the common values desirable by nature. Networks which are configured according to the common values, have the best dynamic range in response to an impulse and their dynamic range is more robust in respect to synaptic weights. In fact, evolution has favored networks of best dynamic range. I present a phase diagram that shows the dynamic ranges of different networks of different parameteres. This phase diagram gives an insight into the space of parameters -- excitatory to inhibitory ratio, sparseness of connections and synaptic weights. It may serve as a guideline to decide about the values of parameters in a simulation of spiking neural network.
Analyzing phase diagrams and phase transitions in networked competing populations
Ni, Y.-C.; Yin, H. P.; Xu, C.; Hui, P. M.
2011-03-01
Phase diagrams exhibiting the extent of cooperation in an evolutionary snowdrift game implemented in different networks are studied in detail. We invoke two independent payoff parameters, unlike a single payoff often used in most previous works that restricts the two payoffs to vary in a correlated way. In addition to the phase transition points when a single payoff parameter is used, phase boundaries separating homogeneous phases consisting of agents using the same strategy and a mixed phase consisting of agents using different strategies are found. Analytic expressions of the phase boundaries are obtained by invoking the ideas of the last surviving patterns and the relative alignments of the spectra of payoff values to agents using different strategies. In a Watts-Strogatz regular network, there exists a re-entrant phenomenon in which the system goes from a homogeneous phase into a mixed phase and re-enters the homogeneous phase as one of the two payoff parameters is varied. The non-trivial phase diagram accompanying this re-entrant phenomenon is quantitatively analyzed. The effects of noise and cooperation in randomly rewired Watts-Strogatz networks are also studied. The transition between a mixed phase and a homogeneous phase is identify to belong to the directed percolation universality class. The methods used in the present work are applicable to a wide range of problems in competing populations of networked agents.
Calculation of superalloy phase diagrams. IV
International Nuclear Information System (INIS)
Kaufman, L.; Nesor, H.
1975-01-01
Explicit descriptions of the Fe--Mo, Fe--W, Fe--Nb, W--Cr and Ti--W binary systems have been developed in line with lattice stability, thermochemical and phase diagram data. These descriptions, along with similar results derived previously, have been employed to calculate isothermal sections in the Cr--Al--Fe, Fe--Mo--Cr, Fe--W--Cr, Ni--Al--Co, Nb--Ti--W, Ti--W--Mo, Cr--W--Mo, Ni--Mo--W, and Ni--W--Ti systems for comparison with experimental results. The effects of carbon impurities on miscibility gap formation in the Ti--W, Nb--Ti--W, Ti--W--Mo and Cr--W--Mo systems are discussed
Common phase diagram for low-dimensional superconductors
International Nuclear Information System (INIS)
Michalak, Rudi
2003-01-01
A phenomenological phase diagram which has been derived for high-temperature superconductors from NMR Knight-shift measurements of the pseudogap is compared to the phase diagram that is obtained for organic superconductors and spin-ladder superconductors, both low-dimensional systems. This is contrasted to the phase diagram of some Heavy Fermion superconductors, i.e. superconductors not constrained to a low dimensionality
Exploring the QCD phase diagram through relativistic heavy ion collisions
Directory of Open Access Journals (Sweden)
Mohanty Bedangadas
2014-03-01
Full Text Available We present a review of the studies related to establishing the QCD phase diagram through high energy nucleus-nucleus collisions. We particularly focus on the experimental results related to the formation of a quark-gluon phase, crossover transition and search for a critical point in the QCD phase diagram.
International Nuclear Information System (INIS)
Eremenko, V.N.; Velikanova, T.Ya.; Gordijchuk, O.V.
1988-01-01
Results of the X-ray phase, metallographic and high-temperature differential thermal analysis are used for the first time to plot a diagram of the Pr-C system state. Carbides are formed in the system: Pr 2 C 3 with the bcc-structure of the Pu 2 C 3 type and with the period a 0 = 0.85722+-0.00026 within the phase region + 2 C 3 >, a 0 0.86078+-0.00016 nm - within the region 2 C 3 >+α-PrC 2 ; dimorphous PrC 2 : α-PrC 2 with the bct-structure of the CaC 2 type and periods a 0.38517+-0.00011, c 0 = 0.64337+-0.00019 nm; β-PrC 2 with the fcc-structure, probably, of KCN type. Dicarbide melts congruently at 2320 grad. C, forming eutectics with graphite at 2254+-6 grad. C and composition of 71.5% (at.)C. It is polymorphously transformed in the phase region 2 C 3 > + 2 > at 1145+-4 grad. C, and in the region 2 >+C at 1134+-4 grad. C. Sesquicarbide melts incongruently at 1545+-4 grad. C. The eutectic reaction L ↔ + 2 C 3 > occurs at 800+-4 grad. C, the eutectic composition ∼ 15% (at.)C. The temperature of the eutectoid reaction ↔ + 2 C 3 > is 675+-6 grad C. The limiting carbon solubility in β-Pr is about 8 and in α-Pr it is about 5% (at.)
Lattice investigations of the QCD phase diagram
International Nuclear Information System (INIS)
Guenther, Jana
2016-01-01
To understand the physics in the early universe as well as in heavy ion collisions a throughout understanding of the theory of strong interaction, quantum chromodynamics (QCD), is important. Lattice QCD provides a tool to study it from first principles. However due to the sign problem direct simulations with physical conditions are at the moment limited to zero chemical potential. In this thesis I present a circumvention of this problem. We can gain information on the QCD phase diagram and the equation of state from analytical continuation of results extracted from simulations at imaginary chemical potential. The topological susceptibility is very expensive to compute in Lattice QCD. However it provides an important ingredient for the estimation of the axion mass. The axion is a possible candidate for a dark matter, which plays in important role in the understanding of our universe. In this thesis I discuss two techniques that make it possible to determine the topological susceptibility and allow for an estimation of the axion mass. I then use this mass restrain to analyze the idea of an experiment to detect axions with a dielectric mirror.
Lattice investigations of the QCD phase diagram
Energy Technology Data Exchange (ETDEWEB)
Guenther, Jana
2016-12-15
To understand the physics in the early universe as well as in heavy ion collisions a throughout understanding of the theory of strong interaction, quantum chromodynamics (QCD), is important. Lattice QCD provides a tool to study it from first principles. However due to the sign problem direct simulations with physical conditions are at the moment limited to zero chemical potential. In this thesis I present a circumvention of this problem. We can gain information on the QCD phase diagram and the equation of state from analytical continuation of results extracted from simulations at imaginary chemical potential. The topological susceptibility is very expensive to compute in Lattice QCD. However it provides an important ingredient for the estimation of the axion mass. The axion is a possible candidate for a dark matter, which plays in important role in the understanding of our universe. In this thesis I discuss two techniques that make it possible to determine the topological susceptibility and allow for an estimation of the axion mass. I then use this mass restrain to analyze the idea of an experiment to detect axions with a dielectric mirror.
A Three-dimensional Topological Model of Ternary Phase Diagram
International Nuclear Information System (INIS)
Mu, Yingxue; Bao, Hong
2017-01-01
In order to obtain a visualization of the complex internal structure of ternary phase diagram, the paper realized a three-dimensional topology model of ternary phase diagram with the designed data structure and improved algorithm, under the guidance of relevant theories of computer graphics. The purpose of the model is mainly to analyze the relationship between each phase region of a ternary phase diagram. The model not only obtain isothermal section graph at any temperature, but also extract a particular phase region in which users are interested. (paper)
Ferrian Ilmenites: Investigating the Magnetic Phase Diagram
Lagroix, F.
2007-12-01
The main objective of this study is to investigate the magnetic phase changes within the hematite-ilmenite solid solution, yFeTiO3·(1-y)·Fe2O3. Two sets of synthetic ferrian ilmenites of y-values equal to 0.7, 0.8, 0.9, and 1.0 were available for this study. As currently drawn, the magnetic phase diagram, proposed by Ishikawa et al. [1985, J. Phys. Soc. Jpn. v.54, 312-325], predicts for increasing y values (0.5
On the question of calculation methods of phase diagrams
International Nuclear Information System (INIS)
Vasil'ev, M.V.
1983-01-01
The technique of determining interaction parameters of components of binary alloys is suggested. U-Mo and Cu-Al systems are used as example with the aid of experimental state diagrams. It is shown that the search for new regularities is necessary with the aim of analytical description of state diagrams and forecast of the shape of phase equilibria curves in real systems. Optimum combinations of experimental investigations with the aim of reliable determination of supporting points and forecasting possibilities of typical equations can considerably decrease the volume of experimental work when preparing state diagrams, in cases of repeated state diagrams of more reliable state diagrams with the application of more advanced methods of investigation. The translation of state diagrams from geometric to analytical language with the use of typical equations opens up new possibilities for establishing a compact information bank for state diagrams
Equations of State and Phase Diagrams of Ammonia
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…
Cu–Ni nanoalloy phase diagram – Prediction and experiment
Czech Academy of Sciences Publication Activity Database
Sopoušek, J.; Vřešťál, J.; Pinkas, J.; Brož, P.; Buršík, Jiří; Stýskalík, A.; Škoda, D.; Zobač, O.; Lee, J.
2014-01-01
Roč. 45, June (2014), s. 33-39 ISSN 0364-5916 Institutional support: RVO:68081723 Keywords : nanoalloy * phase diagram * thermodynamic modeling Subject RIV: BJ - Thermodynamics Impact factor: 1.370, year: 2014
Solid gas reaction phase diagram under high gas pressure
International Nuclear Information System (INIS)
Ishizaki, K.
1992-01-01
This paper reports that to evaluate which are the stable phases under high gas pressure conditions, a solid-gas reaction phase diagram under high gas pressure (HIP phase diagram) has been proposed by the author. The variables of the diagram are temperature, reactant gas partial pressure and total gas pressure. Up to the present time the diagrams have been constructed using isobaric conditions. In this work, the stable phases for a real HIP process were evaluated assuming an isochoric condition. To understand the effect of the total gas pressure on stability is of primary importance. Two possibilities were considered and evaluated, those are: the total gas pressure acts as an independent variable, or it only affects the fugacity values. The results of this work indicate that the total gas pressure acts as an independent variable, and in turn also affects the fugacity values
Phase Diagrams of Some Sodium and Potassium Salts In Light and Heavy Water
Energy Technology Data Exchange (ETDEWEB)
Holmberg, K E
1968-12-15
Phase diagrams for fluorides, chlorides, bromides, iodides, nitrates, sulphates and carbonates of sodium and potassium with D{sub 2}O and H{sub 2}O have been determined in the range from eutectic temperature to 60 deg C. Generally the relative solubility is less in D{sub 2}O, but there are some exceptions in cases of a hydrate as the solid phase. The freezing point depression for freezing of ice is often somewhat smaller in the case of D{sub 2}O.
On the phase diagram of non-spherical nanoparticles
Wautelet, M; Hecq, M
2003-01-01
The phase diagram of nanoparticles is known to be a function of their size. In the literature, this is generally demonstrated for cases where their shape is spherical. Here, it is shown theoretically that the phase diagram of non-spherical particles may be calculated from the spherical case, at the same surface area/volume ratio, both with and without surface segregation, provided the surface tension is considered to be isotropic.
Pressure induced reactions amongst calcium aluminate hydrate phases
Moon, Ju-hyuk
2011-06-01
The compressibilities of two AFm phases (strätlingite and calcium hemicarboaluminate hydrate) and hydrogarnet were obtained up to 5 GPa by using synchrotron high-pressure X-ray powder diffraction with a diamond anvil cell. The AFm phases show abrupt volume contraction regardless of the molecular size of the pressure-transmitting media. This volume discontinuity could be associated to a structural transition or to the movement of the weakly bound interlayer water molecules in the AFm structure. The experimental results seem to indicate that the pressure-induced dehydration is the dominant mechanism especially with hygroscopic pressure medium. The Birch-Murnaghan equation of state was used to compute the bulk modulus of the minerals. Due to the discontinuity in the pressure-volume diagram, a two stage bulk modulus of each AFm phase was calculated. The abnormal volume compressibility for the AFm phases caused a significant change to their bulk modulus. The reliability of this experiment is verified by comparing the bulk modulus of hydrogarnet with previous studies. © 2011 Elsevier Ltd. All rights reserved.
Solubility data for cement hydrate phases (25oC)
International Nuclear Information System (INIS)
Atkins, M.; Glasser, F.P.; Kindness, A.; Macphee, D.E.
1991-05-01
Solubility measurements were performed on most of the more thermodynamically-stable cement hydrate phases, at 25 o C. The results for each hydrate phase are summarised in the form of datasheets. Solubility properties are discussed, and where possible a K sp value is calculated. The data are compared with the data in the literature. (author)
International Nuclear Information System (INIS)
Caffrey, M.; Hing, F.S.
1987-01-01
A method that enables temperature-composition phase diagram construction at unprecedented rates is described and evaluated. The method involves establishing a known temperature gradient along the length of a metal rod. Samples of different compositions contained in long, thin-walled capillaries are positioned lengthwise on the rod and equilibrated such that the temperature gradient is communicated into the sample. The sample is then moved through a focused, monochromatic synchrotron-derived x-ray beam and the image-intensified diffraction pattern from the sample is recorded on videotape continuously in live-time as a function of position and, thus, temperature. The temperature at which the diffraction pattern changes corresponds to a phase boundary, and the phase(s) existing (coexisting) on either side of the boundary can be identified on the basis of the diffraction pattern. Repeating the measurement on samples covering the entire composition range completes the phase diagram. These additional samples can be conveniently placed at different locations around the perimeter of the cylindrical rod and rotated into position for diffraction measurement. Temperature-composition phase diagrams for the fully hydrated binary mixtures, dimyristoylphosphatidylcholine (DMPC)/dipalmitoylphosphatidylcholine (DPPC) and dipalmitoylphosphatidylethanolamine (DPPE)/DPPC, have been constructed using the new temperature gradient method. They agree well with and extend the results obtained by other techniques. In the DPPE/DPPC system structural parameters as a function of temperature in the various phases including the subgel phase are reported. The potential limitations of this steady-state method are discussed
Infrared thermography method for fast estimation of phase diagrams
Energy Technology Data Exchange (ETDEWEB)
Palomo Del Barrio, Elena [Université de Bordeaux, Institut de Mécanique et d’Ingénierie, Esplanade des Arts et Métiers, 33405 Talence (France); Cadoret, Régis [Centre National de la Recherche Scientifique, Institut de Mécanique et d’Ingénierie, Esplanade des Arts et Métiers, 33405 Talence (France); Daranlot, Julien [Solvay, Laboratoire du Futur, 178 Av du Dr Schweitzer, 33608 Pessac (France); Achchaq, Fouzia, E-mail: fouzia.achchaq@u-bordeaux.fr [Université de Bordeaux, Institut de Mécanique et d’Ingénierie, Esplanade des Arts et Métiers, 33405 Talence (France)
2016-02-10
Highlights: • Infrared thermography is proposed to determine phase diagrams in record time. • Phase boundaries are detected by means of emissivity changes during heating. • Transition lines are identified by using Singular Value Decomposition techniques. • Different binary systems have been used for validation purposes. - Abstract: Phase change materials (PCM) are widely used today in thermal energy storage applications. Pure PCMs are rarely used because of non adapted melting points. Instead of them, mixtures are preferred. The search of suitable mixtures, preferably eutectics, is often a tedious and time consuming task which requires the determination of phase diagrams. In order to accelerate this screening step, a new method for estimating phase diagrams in record time (1–3 h) has been established and validated. A sample composed by small droplets of mixtures with different compositions (as many as necessary to have a good coverage of the phase diagram) deposited on a flat substrate is first prepared and cooled down to ambient temperature so that all droplets crystallize. The plate is then heated at constant heating rate up to a sufficiently high temperature for melting all the small crystals. The heating process is imaged by using an infrared camera. An appropriate method based on singular values decomposition technique has been developed to analyze the recorded images and to determine the transition lines of the phase diagram. The method has been applied to determine several simple eutectic phase diagrams and the reached results have been validated by comparison with the phase diagrams obtained by Differential Scanning Calorimeter measurements and by thermodynamic modelling.
Phase equilibrium condition of marine carbon dioxide hydrate
International Nuclear Information System (INIS)
Sun, Shi-Cai; Liu, Chang-Ling; Ye, Yu-Guang
2013-01-01
Highlights: ► CO 2 hydrate phase equilibrium was studied in simulated marine sediments. ► CO 2 hydrate equilibrium temperature in NaCl and submarine pore water was depressed. ► Coarse-grained silica sand does not affect CO 2 hydrate phase equilibrium. ► The relationship between equilibrium temperature and freezing point was discussed. - Abstract: The phase equilibrium of ocean carbon dioxide hydrate should be understood for ocean storage of carbon dioxide. In this paper, the isochoric multi-step heating dissociation method was employed to investigate the phase equilibrium of carbon dioxide hydrate in a variety of systems (NaCl solution, submarine pore water, silica sand + NaCl solution mixture). The experimental results show that the depression in the phase equilibrium temperature of carbon dioxide hydrate in NaCl solution is caused mainly by Cl − ion. The relationship between the equilibrium temperature and freezing point in NaCl solution was discussed. The phase equilibrium temperature of carbon dioxide hydrate in submarine pore water is shifted by −1.1 K to lower temperature region than that in pure water. However, the phase equilibrium temperature of carbon dioxide hydrate in mixture samples of coarsed-grained silica sand and NaCl solution is in agreement with that in NaCl solution with corresponding concentrations. The relationship between the equilibrium temperature and freezing point in mixture samples was also discussed.
Phase diagram of Fe1-xCox ultrathin film
International Nuclear Information System (INIS)
Fridman, Yu.A.; Klevets, Ph.N.; Voytenko, A.P.
2008-01-01
Concentration-driven reorientation phase transitions in ultrathin magnetic films of FeCo alloy have been studied. It is established that, in addition to the easy-axis and easy-plane phases, a spatially inhomogeneous phase (domain structure), a canted phase, and also an 'in-plane easy-axis' phase can exist in the system. The realization of the last phase is associated with the competition between the single-ion anisotropy and the magnetoelastic interaction. The critical values of Co concentration corresponding to the phase transitions are evaluated, the types of phase transitions are determined, and the phase diagrams are constructed
Impact of Compound Hydrate Dynamics on Phase Boundary Changes
Osegovic, J. P.; Max, M. D.
2006-12-01
Compound hydrate reactions are affected by the local concentration of hydrate forming materials (HFM). The relationship between HFM composition and the phase boundary is as significant as temperature and pressure. Selective uptake and sequestration of preferred hydrate formers (PF) has wide ranging implications for the state and potential use of natural hydrate formation, including impact on climate. Rising mineralizing fluids of hydrate formers (such as those that occur on Earth and are postulated to exist elsewhere in the solar system) will sequester PF before methane, resulting in a positive relationship between depth and BTU content as ethane and propane are removed before methane. In industrial settings the role of preferred formers can separate gases. When depressurizing gas hydrate to release the stored gas, the hydrate initial composition will set the decomposition phase boundary because the supporting solution takes on the composition of the hydrate phase. In other settings where hydrate is formed, transported, and then dissociated, similar effects can control the process. The behavior of compound hydrate systems can primarily fit into three categories: 1) In classically closed systems, all the material that can form hydrate is isolated, such as in a sealed laboratory vessel. In such systems, formation and decomposition are reversible processes with observed hysteresis related to mass or heat transfer limitations, or the order and magnitude in which individual hydrate forming gases are taken up from the mixture and subsequently released. 2) Kinetically closed systems are exposed to a solution mass flow across a hydrate mass. These systems can have multiple P-T phase boundaries based on the local conditions at each face of the hydrate mass. A portion of hydrate that is exposed to fresh mineralizing solution will contain more preferred hydrate formers than another portion that is exposed to a partially depleted solution. Examples of kinetically closed
Energy Technology Data Exchange (ETDEWEB)
Meducin, F.
2001-10-01
This study concerns the durability of oil-well cementing. Indeed, in oil well cementing a cement slurry is pumped down the steel casing of the well up the annular space between it and the surrounding rock to support and protect the casing. The setting conditions of pressure and temperature may be very high (up to 1000 bar and 250 deg C at the bottom of the oil-well). In this research, the hydration of the main constituent of cement, synthetic tri-calcium silicate Ca{sub 3}SiO{sub 2}, often called C{sub 3}S (C = CaO; S = SiO{sub 2} and H H{sub 2}O), is studied. Calcium Silicate hydrates are prepared in high-pressure cells to complete their phase diagram (P,T) and obtain the stability conditions for each species. Indeed, the phases formed in these conditions are unknown and the study consists in the hydration of C{sub 3}S at different temperatures, pressures, and during different times to simulate the oil-well conditions. In a first step (until 120 deg C at ambient pressure) the C-S-H, a not well crystallized and non-stoichiometric phase, is synthesized: it brings adhesion and mechanical properties., Then, when pressure and temperature increase, crystallized phases appear such as jaffeite (Ca{sub 6}(Si{sub 2}O{sub 7})(OH){sub 6}) and hillebrandite (Ca{sub 2}(SiO{sub 3})(OH){sub 2}). Silicon {sup 29}Si Nuclear Magnetic Resonance (using standard sequences MAS, CPMAS) allow us to identify all the silicates hydrates formed. Indeed, {sup 29}Si NMR is a valuable tool to determine the structure of crystallized or not-well crystallized phases of cement. The characterization of the hydrated samples is completed by other techniques: X- Ray Diffraction and Scanning Electron Microscopy. The following results are found: jaffeite is the most stable phase at C/S=3. To simulate the hydration of real cement, hydration of C{sub 3}S with ground quartz and with or without super-plasticizers is done. In those cases, new phases appear: kilchoanite mainly, and xonotlite. A large amount of
Phase diagram of supercooled water confined to hydrophilic nanopores
Limmer, David T.; Chandler, David
2012-07-01
We present a phase diagram for water confined to cylindrical silica nanopores in terms of pressure, temperature, and pore radius. The confining cylindrical wall is hydrophilic and disordered, which has a destabilizing effect on ordered water structure. The phase diagram for this class of systems is derived from general arguments, with parameters taken from experimental observations and computer simulations and with assumptions tested by computer simulation. Phase space divides into three regions: a single liquid, a crystal-like solid, and glass. For large pores, radii exceeding 1 nm, water exhibits liquid and crystal-like behaviors, with abrupt crossovers between these regimes. For small pore radii, crystal-like behavior is unstable and water remains amorphous for all non-zero temperatures. At low enough temperatures, these states are glasses. Several experimental results for supercooled water can be understood in terms of the phase diagram we present.
CALPHAD calculation of phase diagrams : a comprehensive guide
Saunders, N; Miodownik, A P
1998-01-01
This monograph acts as a benchmark to current achievements in the field of Computer Coupling of Phase Diagrams and Thermochemistry, often called CALPHAD which is an acronym for Computer CALculation of PHAse Diagrams. It also acts as a guide to both the basic background of the subject area and the cutting edge of the topic, combining comprehensive discussions of the underlying physical principles of the CALPHAD method with detailed descriptions of their application to real complex multi-component materials. Approaches which combine both thermodynamic and kinetic models to interpret non-equilibrium phase transformations are also reviewed.
Phase diagram of the disordered Bose-Hubbard model
International Nuclear Information System (INIS)
Gurarie, V.; Pollet, L.; Prokof'ev, N. V.; Svistunov, B. V.; Troyer, M.
2009-01-01
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 (!) 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.
Phase diagram of dilute cosmic matter
Iwata, Yoritaka
2011-10-01
Enhancement of nuclear pasta formation due to multi-nucleus simultaneous collision is presented based on time-dependent density functional calculations with periodic boundary condition. This calculation corresponds to the situation with density lower than the known low-density existence limit of the nuclear pasta phase. In order to evaluate the contribution from three-nucleus simultaneous collisions inside the cosmic matter, the possibility of multi-nucleus simultaneous collisions is examined by a systematic Monte-Carlo calculation, and the mean free path of a nucleus is obtained. Consequently the low-density existence limit of the nuclear pasta phase is formed to be lower than believed up to now.
Unified Phase Diagram for Iron-Based Superconductors.
Gu, Yanhong; Liu, Zhaoyu; Xie, Tao; Zhang, Wenliang; Gong, Dongliang; Hu, Ding; Ma, Xiaoyan; Li, Chunhong; Zhao, Lingxiao; Lin, Lifang; Xu, Zhuang; Tan, Guotai; Chen, Genfu; Meng, Zi Yang; Yang, Yi-Feng; Luo, Huiqian; Li, Shiliang
2017-10-13
High-temperature superconductivity is closely adjacent to a long-range antiferromagnet, which is called a parent compound. In cuprates, all parent compounds are alike and carrier doping leads to superconductivity, so a unified phase diagram can be drawn. However, the properties of parent compounds for iron-based superconductors show significant diversity and both carrier and isovalent dopings can cause superconductivity, which casts doubt on the idea that there exists a unified phase diagram for them. Here we show that the ordered moments in a variety of iron pnictides are inversely proportional to the effective Curie constants of their nematic susceptibility. This unexpected scaling behavior suggests that the magnetic ground states of iron pnictides can be achieved by tuning the strength of nematic fluctuations. Therefore, a unified phase diagram can be established where superconductivity emerges from a hypothetical parent compound with a large ordered moment but weak nematic fluctuations, which suggests that iron-based superconductors are strongly correlated electron systems.
Unified Phase Diagram for Iron-Based Superconductors
Gu, Yanhong; Liu, Zhaoyu; Xie, Tao; Zhang, Wenliang; Gong, Dongliang; Hu, Ding; Ma, Xiaoyan; Li, Chunhong; Zhao, Lingxiao; Lin, Lifang; Xu, Zhuang; Tan, Guotai; Chen, Genfu; Meng, Zi Yang; Yang, Yi-feng; Luo, Huiqian; Li, Shiliang
2017-10-01
High-temperature superconductivity is closely adjacent to a long-range antiferromagnet, which is called a parent compound. In cuprates, all parent compounds are alike and carrier doping leads to superconductivity, so a unified phase diagram can be drawn. However, the properties of parent compounds for iron-based superconductors show significant diversity and both carrier and isovalent dopings can cause superconductivity, which casts doubt on the idea that there exists a unified phase diagram for them. Here we show that the ordered moments in a variety of iron pnictides are inversely proportional to the effective Curie constants of their nematic susceptibility. This unexpected scaling behavior suggests that the magnetic ground states of iron pnictides can be achieved by tuning the strength of nematic fluctuations. Therefore, a unified phase diagram can be established where superconductivity emerges from a hypothetical parent compound with a large ordered moment but weak nematic fluctuations, which suggests that iron-based superconductors are strongly correlated electron systems.
Re-determination of succinonitrile (SCN) camphor phase diagram
Teng, Jing; Liu, Shan
2006-04-01
Low-melting temperature transparent organic materials have been extensively used to study the pattern formation and microstructure evolution. It proves to be very challenging to accurately determine the phase diagram since there is no viable way to measure the composition microscopically. In this paper, we presented the detailed experimental characterization of the phase diagram of succinonitrile (SCN)-camphor binary system. Differential scanning calorimetry, a ring-heater, and the directional solidification technique have been combined to determine the details of the phase diagram by using the purified materials. The advantages and disadvantages have been discussed for the different experimental techniques. SCN and camphor constitute a simple binary eutectic system with the eutectic composition at 23.6 wt% camphor and eutectic temperature at 37.65 °C. The solidus and the solubility of the SCN base solid solution have been precisely determined for the first time in this binary system.
Phase diagram of the ternary Zr-Ti-Sn system
International Nuclear Information System (INIS)
Arias, D.; Gonzalez Camus, M.
1987-01-01
It is well known that Ti stabilizes the high temperature cubic phase of Zr and that Sn stabilizes the low temperature hexagonal phase of Zr. The effect of Sn on the Zr-Ti diagram has been studied in the present paper. Using high purity metals, nine different alloys have been prepared, with 4-32 at % Ti, 0.7-2.2 at % Sn and Zr till 100%. Resistivity and optical and SEM metallography techniques have been employed. Effect of some impurities have been analyzed. The results are discussed and different isothermic sections of the ternary Zr-Ti-Sn diagram are presented. (Author) [es
Phase diagram of dilute cosmic matter
International Nuclear Information System (INIS)
Yoritaka, Iwata
2011-01-01
Enhancement of nuclear pasta formation due to multi-nucleus simultaneous collision is presented based on time-dependent density functional calculations with periodic boundary condition. This calculation corresponds to the situation with density lower than the known low-density existence limit of the nuclear pasta phase. In order to evaluate the contribution from three-nucleus simultaneous collisions inside the cosmic matter, the possibility of multi-nucleus simultaneous collisions is examined by a systematic Monte-Carlo calculation, and the mean free path of a nucleus is obtained. Consequently the low-density existence limit of the nuclear pasta phase is formed to be lower than believed up to now. (author)
The phase diagram of crystalline surfaces
International Nuclear Information System (INIS)
Anagnostopoulos, K.N.; Bowick, M.J.; Catterall, S.M.
1995-01-01
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 a Lennard-Jones solid
International Nuclear Information System (INIS)
Choi, Y.; Ree, T.; Ree, F.H.
1993-01-01
A phase diagram of a Lennard-Jones solid at kT/ε≥0.8 is constructed by our recent perturbation theory. It shows the stability of the face-centered-cubic phase except within a small pressure and temperature domain, where the hexagonal-close packed phase may occur. The theory predicts anharmonic contributions to the Helmholtz free energy (important to the crystal stability) in good agreement with Monte Carlo data
Phase shifts of the paired wings of butterfly diagrams
International Nuclear Information System (INIS)
Li Kejun; Liang Hongfei; Feng Wen
2010-01-01
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. (research papers)
Phase stabilities at a glance: Stability diagrams of nickel dipnictides
International Nuclear Information System (INIS)
Bachhuber, F.; Rothballer, J.; Weihrich, R.; Söhnel, T.
2013-01-01
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 NiPn 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 2 , and the NiAs 2 types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB 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
The QCD phase diagram from analytic continuation
Directory of Open Access Journals (Sweden)
R. Bellwied
2015-12-01
Full Text Available We present the crossover line between the quark gluon plasma and the hadron gas phases for small real chemical potentials. First we determine the effect of imaginary values of the chemical potential on the transition temperature using lattice QCD simulations. Then we use various formulas to perform an analytic continuation to real values of the baryo-chemical potential. Our data set maintains strangeness neutrality to match the conditions of heavy ion physics. The systematic errors are under control up to μB≈300 MeV. For the curvature of the transition line we find that there is an approximate agreement between values from three different observables: the chiral susceptibility, chiral condensate and strange quark susceptibility. The continuum extrapolation is based on Nt=10, 12 and 16 lattices. By combining the analysis for these three observables we find, for the curvature, the value κ=0.0149±0.0021.
Magnetic Phase Diagram of α-RuCl3
Sears, Jennifer; Kim, Young-June; Zhao, Yang; Lynn, Jeffrey
The layered honeycomb material α-RuCl3 is thought to possess unusual magnetic interactions including a strong bond-dependent Kitaev term, offering a potential opportunity to study a material near a well understood spin liquid phase. Although this material orders magnetically at low temperatures and is thus not a realization of a Kitaev spin liquid, it does show a broad continuum of magnetic excitations reminiscent of that expected for the spin liquid phase. It has also been proposed that a magnetic field could destabilize the magnetic order in this material and induce a transition into a spin liquid phase. Low temperature magnetization and specific heat measurements in this material have suggested a complex magnetic phase diagram with multiple unidentified magnetic phases present at low temperature. This has provided motivation for our work characterizing the magnetic transitions and phase diagram in α-RuCl3. I will present detailed bulk measurements combined with magnetic neutron diffraction measurements to map out the phase diagram and identify the various phases present.
Phase behavior of methane hydrate in silica sand
International Nuclear Information System (INIS)
Sun, Shi-Cai; Liu, Chang-Ling; Ye, Yu-Guang; Liu, Yu-Feng
2014-01-01
Highlights: • Hydrate p-T trace in coarse-grained sediment is consistent with that in bulk water. • Fine-grained sediment affects hydrate equilibrium for the depressed water activity. • Hydrate equilibrium in sediment is related to the pore size distribution. • The application of hydrate equilibrium in sediment depends on the actual condition. -- Abstract: Two kinds of silica sand powder with different particle size were used to investigate the phase behavior of methane hydrate bearing sediment. In coarse-grained silica sand, the measured temperature and pressure range was (281.1 to 284.2) K and (5.9 to 7.8) MPa, respectively. In fine-grained silica sand, the measured temperature and pressure range was (281.5 to 289.5) K and (7.3 to 16.0) MPa, respectively. The results show that the effect of coarse-grained silica sand on methane hydrate phase equilibrium can be ignored; however, the effect of fine-grained silica sand on methane hydrate phase equilibrium is significant, which is attributed to the depression of water activity caused by the hydrophilicity and negatively charged characteristic of silica particle as well as the pore capillary pressure. Besides, the analysis of experimental results using the Gibbs–Thomson equation shows that methane hydrate phase equilibrium is related to the pore size distribution of silica sand. Consequently, for the correct application of phase equilibrium data of hydrate bearing sediment, the geological condition and engineering requirement should be taken into consideration in gas production, resource evaluation, etc
Phase Stability Diagrams for High Temperature Corrosion Processes
Directory of Open Access Journals (Sweden)
J. J. Ramos-Hernandez
2013-01-01
Full Text Available Corrosion phenomena of metals by fused salts depend on chemical composition of the melt and environmental conditions of the system. Detail knowledge of chemistry and thermodynamic of aggressive species formed during the corrosion process is essential for a better understanding of materials degradation exposed to high temperature. When there is a lack of kinetic data for the corrosion processes, an alternative to understand the thermodynamic behavior of chemical species is to utilize phase stability diagrams. Nowadays, there are several specialized software programs to calculate phase stability diagrams. These programs are based on thermodynamics of chemical reactions. Using a thermodynamic data base allows the calculation of different types of phase diagrams. However, sometimes it is difficult to have access to such data bases. In this work, an alternative way to calculate phase stability diagrams is presented. The work is exemplified in the Na-V-S-O and Al-Na-V-S-O systems. This system was chosen because vanadium salts is one of the more aggressive system for all engineering alloys, especially in those processes where fossil fuels are used.
Ground state phase diagram of extended attractive Hubbard model
International Nuclear Information System (INIS)
Robaszkiewicz, S.; Chao, K.A.; Micnas, R.
1980-08-01
The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)
Calculation of Fe-B-V ternary phase diagram
Czech Academy of Sciences Publication Activity Database
Homolová, V.; Kroupa, Aleš; Výrostková, A.
2012-01-01
Roč. 520, APR (2012), s. 30-35 ISSN 0925-8388 R&D Projects: GA ČR(CZ) GAP108/10/1908 Institutional support: RVO:68081723 Keywords : phase diagram * thermodynamic modelling Subject RIV: BJ - Thermodynamics Impact factor: 2.390, year: 2012
A proposed phase equilibrium diagram for Pt-Zr system
International Nuclear Information System (INIS)
Arias, D.E.; Gribaudo, L.
1993-01-01
A revision of the phase diagram of the Pt-Zr system is presented using up to date information from recent publications. The proposed change concerning the invariant transformation in the Pt-rich zone is supported by simplified thermodynamic evaluations. (author). 12 refs., 1 fig
Quest for the QCD phase diagram in extreme environments
Energy Technology Data Exchange (ETDEWEB)
Fukushima, Kenji, E-mail: fuku@rk.phys.keio.ac.jp [Keio University, Department of Physics (Japan)
2013-03-15
We review the state-of-the-art status of the research on the phase diagram of QCD matter out of quarks and gluons. Our discussions particularly include the extreme environments such as the high temperature, the high baryon density, and the strong magnetic field.
Investigating the QCD phase diagram with hadron multiplicities at NICA
Energy Technology Data Exchange (ETDEWEB)
Becattini, F. [Universita di Firenze (Italy); INFN, Firenze (Italy); Stock, R. [Goethe University, Frankfurt am Main (Germany)
2016-08-15
We discuss the potential of the experimental programme at NICA to investigate the QCD phase diagram and particularly the position of the critical line at large baryon-chemical potential with accurate measurements of particle multiplicities. We briefly review the present status and we outline the tasks to be accomplished both theoretically and the experimentally to make hadronic abundances a sensitive probe. (orig.)
Estimated D2--DT--T2 phase diagram in the three-phase region
International Nuclear Information System (INIS)
Souers, P.C.; Hickman, R.G.; Tsugawa, R.T.
1976-01-01
A composite of experimental eH 2 -D 2 phase-diagram data at the three-phase line is assembled from the literature. The phase diagram is a smooth cigar shape without a eutectic point, indicating complete miscibility of liquid and solid phases. Additional data is used to estimate the D 2 -T 2 , D 2 DT, and DT-T 2 binary phase diagrams. These are assembled into the ternary D 2 -DT-T 2 phase diagram. A surface representing the chemical equilibrium of the three species is added to the phase diagram. At chemical equilibrium, it is estimated that 50-50 liquid D-T at 19.7 0 K is in equilibrium with 42 mole percent T vapor and 54 percent T solid. Infrared spectroscopy is suggested as a means of component analysis of liquid and solid mixtures
Calculation of Fe–B–V ternary phase diagram
International Nuclear Information System (INIS)
Homolová, Viera; Kroupa, Aleš; Výrostková, Anna
2012-01-01
Highlights: ► Phase diagram of Fe–B–V system was modelled by CALPHAD method. ► Database for thermodynamic calculations for Fe–B–V system was created. ► The new ternary phase was found in 67Fe–18B–15V [in at.%] alloy. - Abstract: The phase equilibria of the Fe–B–V ternary system are studied experimentally and theoretically in this paper. Phase diagram of the system was modelled by CALPHAD method. Boron was modelled as an interstitial element in the FCC and BCC solid solutions. The calculations of isothermal sections of phase diagram are compared with our experimental results at 903 and 1353 K and with available literature experimental data. New ternary phase (with chemical composition 28Fe32V40B in at.%) was found in 67Fe–18B–15V alloy [in at.%]. Further experimental studies for the determination of exact nature of the ternary phase including crystallographic information are necessary.
The phase diagram of KNO3-KClO3
International Nuclear Information System (INIS)
Zhang Xuejun; Tian Jun; Xu Kangcheng; Gao Yici
2004-01-01
The binary phase diagram of KNO 3 -KClO 3 is studied by means of differential scanning calorimetry (DSC) and high-temperature X-ray diffraction. The limited solid solutions, K(NO 3 ) 1-x (ClO 3 ) x (0 3 ) 1-x (ClO 3 ) x (0.90 3 -based solid solutions and KClO 3 -based solid solutions phase, respectively. For KNO 3 -based solid solutions, KNO 3 ferroelectric phase can be stable from 423 to 223 K as a result of substituting of NO 3 by ClO 3 -radicals. The temperatures for solidus and liquidus have been determined based on limited solid solutions. Two models, Henrian solution and regular solution theory for KNO 3 -based (α) phase and KClO 3 -based (β) phase, respectively, are employed to reproduce solidus and liquidus of the phase diagram. The results are in good agreement with the DSC data. The thermodynamic properties for α and β solid solutions have been derived from an optimization procedure using the experimental data. The calculated phase diagram and optimized thermodynamic parameters are thermodynamically self-consistent
Phase Diagrams of Electrostatically Self-Assembled Amphiplexes
Energy Technology Data Exchange (ETDEWEB)
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.
Phase Diagram of the Ethylene Glycol-Dimethylsulfoxide System
Solonina, I. A.; Rodnikova, M. N.; Kiselev, M. R.; Khoroshilov, A. V.; Shirokova, E. V.
2018-05-01
The phase diagram of ethylene glycol (EG)-dimethylsulfoxide (DMSO) system is studied in the temperature range of +25 to -140°C via differential scanning calorimetry. It is established that the EG-DMSO system is characterized by strong overcooling of the liquid phase, a glass transition at -125°C, and the formation of a compound with the composition of DMSO · 2EG. This composition has a melting temperature of -60°C, which is close to those of neighboring eutectics (-75 and -70°C). A drop in the baseline was observed in the temperature range of 8 to -5°C at DMSO concentrations of 5-50 mol %, indicating the existence of a phase separation area in the investigated system. The obtained data is compared to the literature data on the H2O-DMSO phase diagram.
"Phase diagrams of Lecithin-based microemulsions containing Sodium Salicylate "
Directory of Open Access Journals (Sweden)
"Aboofazeli R
2000-08-01
Full Text Available Partial phase diagrams were constructed at 25°C to investigate the phase behaviour of systems composed of soybean lecithin, water, sodium salicylate, alcohol and isopropyl myristate. The lecithins used were the commercially available soy bean lecithins, namely E200 and E170 (phosphatidyl choline purities greater than 95% and 68-72% respectively. The cosurfactants employed were n-propanol, 2-propanol and n-butanol and these were used at lecithin/alcohol weight ratios (Km of 1:1 and 1.5:1. At a given Km, the aqueous phase consisted of a 2% w/w sodium salicylate solution. Phase diagrams showed the area of existence of a stable isotropic region along the surfactant/oil axis (i.e., reverse microemulsion area. The extension of the microemulsion domain was influenced by the purity of surfactant, the lecithin/alcohol weight ratios and the kind of the alcohol.
T- P Phase Diagram of Nitrogen at High Pressures
Algul, G.; Enginer, Y.; Yurtseven, H.
2018-05-01
By employing a mean field model, calculation of the T- P phase diagram of molecular nitrogen is performed at high pressures up to 200 GPa. Experimental data from the literature are used to fit a quadratic function in T and P, describing the phase line equations which have been derived using the mean field model studied here for N 2, and the fitted parameters are determined. Our model study gives that the observed T- P phase diagram can be described satisfactorily for the first-order transitions between the phases at low as well as high pressures in nitrogen. Some thermodynamic quantities can also be predicted as functions of temperature and pressure from the mean field model studied here and they can be compared with the experimental data.
Experimental determination of the Ta–Ge phase diagram
Energy Technology Data Exchange (ETDEWEB)
Araújo Pinto da Silva, Antonio Augusto, E-mail: aaaps@ppgem.eel.usp.br [EEL/USP – Escola de Engenharia de Lorena (EEL), Universidade de São Paulo (USP), Pólo Urbo-Industrial Gleba AI-6, 12602-810 Lorena, SP (Brazil); Coelho, Gilberto Carvalho [EEL/USP – Escola de Engenharia de Lorena (EEL), Universidade de São Paulo (USP), Pólo Urbo-Industrial Gleba AI-6, 12602-810 Lorena, SP (Brazil); UniFoa – Centro Universitário de Volta Redonda, Núcleo de Pesquisa, Campus Três Poços, Avenida Paulo Erlei Alves Abrantes, 1325, Bairro Três Poços, 27240-560 Volta Redonda, RJ (Brazil); Nunes, Carlos Angelo; Suzuki, Paulo Atsushi [EEL/USP – Escola de Engenharia de Lorena (EEL), Universidade de São Paulo (USP), Pólo Urbo-Industrial Gleba AI-6, 12602-810 Lorena, SP (Brazil); Fiorani, Jean Marc; David, Nicolas; Vilasi, Michel [Université de Lorraine, Institut Jean Lamour, Faculté des Sciences et Technologies, BP 70239, F-54506 Vandoeuvre-lès-Nancy (France)
2013-11-05
Highlights: •Ta–Ge phase diagram propose for the first time. •The phase αTa{sub 5}Ge{sub 3} was not observed in samples investigated in this work. •Three eutectics reactions where determined with the liquid compositions at 20.5; 28.0; 97.0 at.% Ge. -- Abstract: In the present work, the Ta–Ge phase diagram has been experimentally studied, considering the inexistence of a Ta–Ge phase diagram in the literature. The samples were prepared via arc melting and characterized by Scanning Electron Microscopy (SEM), Energy Dispersive Spectroscopy (EDS) and X-ray Diffraction (XRD). The intermetallics phases βTa{sub 3}Ge, αTa{sub 3}Ge, βTa{sub 5}Ge{sub 3} and TaGe{sub 2} where confirmed in this system. Three eutectics reactions where determined with the liquid compositions at 20.5; 28.0; 97.0 at.% Ge. The phases βTa{sub 3}Ge and βTa{sub 5}Ge{sub 3} solidifies congruently while TaGe{sub 2} is formed through a peritectic transformation. The temperature of the Ta-rich eutectic (L ↔ Ta{sub ss} + βTa{sub 3}Ge) was measured by the Pirani-Alterthum method at 2440 °C and the Ge-rich eutectic (L ↔ TaGe{sub 2} + Ge{sub ss}) by DTA at 937 °C.
Phase diagram of the ABC model with nonconserving processes
International Nuclear Information System (INIS)
Lederhendler, A; Cohen, O; Mukamel, D
2010-01-01
The three species ABC model of driven particles on a ring is generalized to include vacancies and particle-nonconserving processes. The model exhibits phase separation at high densities. For equal average densities of the three species, it is shown that although the dynamics is local, it obeys detailed balance with respect to a Hamiltonian with long-range interactions, yielding a nonadditive free energy. The phase diagrams of the conserving and nonconserving models, corresponding to the canonical and grand-canonical ensembles, respectively, are calculated in the thermodynamic limit. Both models exhibit a transition from a homogeneous to a phase-separated state, although the phase diagrams are shown to differ from each other. This conforms with the expected inequivalence of ensembles in equilibrium systems with long-range interactions. These results are based on a stability analysis of the homogeneous phase and exact solution of the continuum equations of the models. They are supported by Monte Carlo simulations. This study may serve as a useful starting point for analyzing the phase diagram for unequal densities, where detailed balance is not satisfied and thus a Hamiltonian cannot be defined
Thermodynamic study of CVD-ZrO2 phase diagrams
International Nuclear Information System (INIS)
Torres-Huerta, A.M.; Vargas-Garcia, J.R.; Dominguez-Crespo, M.A.; Romero-Serrano, J.A.
2009-01-01
Chemical vapor deposition (CVD) of zirconium oxide (ZrO 2 ) from zirconium acetylacetonate Zr(acac) 4 has been thermodynamically investigated using the Gibbs' free energy minimization method and the FACTSAGE program. Thermodynamic data Cp o , ΔH o and S o for Zr(acac) 4 have been estimated using the Meghreblian-Crawford-Parr and Benson methods because they are not available in the literature. The effect of deposition parameters, such as temperature and pressure, on the extension of the region where pure ZrO 2 can be deposited was analyzed. The results are presented as calculated CVD stability diagrams. The phase diagrams showed two zones, one of them corresponds to pure monoclinic phase of ZrO 2 and the other one corresponds to a mix of monoclinic phase of ZrO 2 and graphite carbon.
Phase diagram Fe-Sn-Sr. New experimental results
International Nuclear Information System (INIS)
Nieva, N; Jimenez, M.J; Gomez, A; Corvalan Moya, C; Arias, D
2012-01-01
Zr-based alloys are widely used in nuclear industry due to their specific characteristics. The information of the phase diagrams of the ternary system Fe-Zr-Sn is scarce. In this work we investigate, in a experimental way, the central and the Fe-Sn binary adjacent regions of the Fe-Sn-Zr Gibbs triangle at the temperature of 800 o C. For the experimental work, a set of seven ternary alloys was designed, produced and examined by different complementary techniques. There were performed two types of heat treatments: one of medium and another of long duration. We present a new proposal for the 800 o C isothermal section. The boundaries of the identified phases and the fields of one, two and three phases are indicated in the diagram
Magnetic phase diagram of HoxTm1-x alloys
DEFF Research Database (Denmark)
Sarthour, R.S.; Cowley, R.A.; Ward, R.C.C.
2000-01-01
The magnetic phase diagram of the competing anisotropy system, Ho/Tm, has been determined by neutron-scattering techniques and the results compared with calculations based on a mean-field model. The crystal-field interactions in Ho favor alignment of the magnetic moments in the basal plane whereas......, with long-range order, were identified and the magnetic phase diagram, including a pentacritical point, determined. A mean-field model was used to explain the results and the results are in good agreement with the experimental results....... in Tm they favor alignment along the c axis. Single-crystal alloys were grown with molecular-beam epitaxy techniques in Oxford. The components of the magnetic moment alone the c direction and in the basal plane were determined from the neutron-scattering measurements. Five distinct magnetic phases...
Evaluation of self-interaction parameters from binary phase diagrams
International Nuclear Information System (INIS)
Ellison, T.L.
1977-10-01
The feasibility of calculating Wagner self-interaction parameters from binary phase diagrams was examined. The self-interaction parameters of 22 non-ferrous liquid solutions were calculated utilizing an equation based on the equality of the chemical potentials of a component in two equilibrium phases. Utilization of the equation requires the evaluation of the first and second derivatives of various liquidus and solidus data at infinite dilution of the solute component. Several numerical methods for evaluating the derivatives of tabular data were examined. A method involving power series curve fitting and subsequent differentiation of the power series was found to be the most suitable for the interaction parameter calculations. Comparison of the calculated self-interaction parameters with values obtained from thermodynamic measurements indicates that the Wagner self-interaction parameter can be successfully calculated from binary phase diagrams
Mapping Isobaric Aging onto the Equilibrium Phase Diagram.
Niss, Kristine
2017-09-15
The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This opens a window to investigate how the relaxation time depends on temperature, structure, and volume in parts of phase space that are not accessed by the equilibrium liquid. It is found that the temperature dependence of relaxation time is non-Arrhenius even in the isostructural case-challenging the Adam-Gibbs entropy model. Based on the presented data and the idea that aging happens through quasiequilibrium states, we suggest a mapping of the out-of-equilibrium states during isobaric aging to the equilibrium phase diagram. This mapping implies the existence of isostructural lines in the equilibrium phase diagram. The relaxation time is found to depend on the bath temperature, density, and a just single structural parameter, referred to as an effective temperature.
Mapping Isobaric Aging onto the Equilibrium Phase Diagram
DEFF Research Database (Denmark)
Niss, Kristine
2017-01-01
The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This opens a window to investigate how the relaxation time depends on temperature, structure, and volume in parts...... of phase space that are not accessed by the equilibrium liquid. It is found that the temperature dependence of relaxation time is non-Arrhenius even in the isostructural case—challenging the Adam-Gibbs entropy model. Based on the presented data and the idea that aging happens through quasiequilibrium...... states, we suggest a mapping of the out-of-equilibrium states during isobaric aging to the equilibrium phase diagram. This mapping implies the existence of isostructural lines in the equilibrium phase diagram. The relaxation time is found to depend on the bath temperature, density, and a just single...
Applications of phase diagrams in metallurgy and ceramics
International Nuclear Information System (INIS)
Carter, G.C.
1978-03-01
The workshop represents an effort to coordinate and reinforce the current efforts on compilation of phase diagrams of alloys and ceramics. Many research groups and individual scientists throughout the world are concerned with phase equilibrium data. Specialized expertise exists in small institutions as well as large laboratories. If this talent can be effecively utilized through a cooperative effort, the needs for such data can be met. The Office of Standard Reference Data, which serves as the program management office for the National Standard Reference Data System, is eager to work with all groups concerned with this problem. Through a cooperative international effort we can carry out a task which has become too large for an individual. Volume 2 presents computational techniques for phase diagram construction
The effective QCD phase diagram and the critical end point
Directory of Open Access Journals (Sweden)
Alejandro Ayala
2015-08-01
Full Text Available 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 (pseudocritical 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.
[Terminal phase hydration, pain and delirium
DEFF Research Database (Denmark)
Heick, A.
2009-01-01
Hydration of the terminal patient may relieve confusion and complaints of "dry mouth". But it may worsen oedema of the brain, lungs, and extremities, worsen terminal rattling and cause a need for frequent changing of diapers. The decision of whether and how to treat a dying patient with fluids...
[Terminal phase hydration, pain and delirium
DEFF Research Database (Denmark)
Heick, A.
2009-01-01
Hydration of the terminal patient may relieve confusion and complaints of "dry mouth". But it may worsen oedema of the brain, lungs, and extremities, worsen terminal rattling and cause a need for frequent changing of diapers. The decision of whether and how to treat a dying patient with fluids sh...
Confinement in Polyakov gauge and the QCD phase diagram
Energy Technology Data Exchange (ETDEWEB)
Marhauser, Marc Florian
2009-10-14
We investigate Quantum Chromodynamics (QCD) in the framework of the functional renormalisation group (fRG). Thereby describing the phase transition from the phase with confined quarks into the quark-gluon-plasma phase. We focus on a physical gauge in which the mechanism driving the phase transition is discernible. We find results compatible with lattice QCD data, as well as with functional methods applied in different gauges. The phase transition is of the expected order and we computed critical exponents. Extensions of the model are discussed. When investigating the QCD phase diagram, we compute the effects of dynamical quarks at finite density on the running of the gauge coupling. Additionally, we calculate how these affect the deconfinement phase transition, also, dynamical quarks allow for the inclusion of a finite chemical potential. Concluding the investigation of the phase diagram, we establish a relation between confinement and chiral symmetry breaking, which is tied to the dynamical generation of hadron masses. In the investigations, we often encounter scale dependent fields. We investigate a footing on which these can be dealt with in a uniform way. (orig.)
Collapsing cycloidal structures in the magnetic phase diagram of erbium
DEFF Research Database (Denmark)
Jehan, D.A.; McMorrow, D.F.; Simpson, J.A.
1994-01-01
The magnetic structure of Er with a magnetic field applied in the hexagonal basal plane has been studied using a combination of experimental techniques and mean-field modeling. From neutron-scattering and magnetization measurements, phase diagrams are constructed. At temperatures above...... approximately 20 K, the application of a field is found to favor cycloidal structures with modulation wave vectors of q(c) = (6/23)c*, (4/15)c*, and (2/7)c*. For fields above almost-equal-to 40 kOe, the (2/7) structure dominates the phase diagram. From a detailed study of this most stable cycloid, we determine...... how it distorts as the field is increased. In low fields, there is a spin reorientation, so that the plane of the cycloid becomes perpendicular to the applied field, while in larger fields, the cycloid collapses through a series of fanlike structures. At lower temperatures, as the field is increased...
Phase diagrams of laser-processed nanoparticles of brass
Energy Technology Data Exchange (ETDEWEB)
Kazakevich, P.V. [Wave Research Center of A.M. Prokhorov General Physics Institute of the Russian Academy of Sciences 38, Vavilov Street, 119991 Moscow (Russian Federation); Simakin, A.V. [Wave Research Center of A.M. Prokhorov General Physics Institute of the Russian Academy of Sciences 38, Vavilov Street, 119991 Moscow (Russian Federation); Shafeev, G.A. [Wave Research Center of A.M. Prokhorov General Physics Institute of the Russian Academy of Sciences 38, Vavilov Street, 119991 Moscow (Russian Federation); Monteverde, F. [Electron Microscopy Unit, Materia Nova, Avenue Copernic 1, B-7000 Mons (Belgium); Wautelet, M. [Condensed Matter Physics, University of Mons-Hainaut, 23, Avenue Maistriau, B-7000 Mons (Belgium)]. E-mail: michel.wautelet@umh.ac.be
2007-07-31
Nanoparticles of brass are prepared by ablation of a brass target in ethanol using radiation of a copper-vapor laser at various laser fluences. The nanoparticles are characterized by TEM and optical spectroscopy. The multipulse laser irradiation leads to formation both the nanoparticles in liquid and well-ordered micro-structures on a surface of a target. It is revealed that both the morphology and absorption spectra of brass nanoparticles depend on presence of the micro-structures. Nanoparticles with the various phase diagrams are formed from a flat brass surface and from the same surface with micro-structures. The results are compared with a model of phase diagrams, in which size and composition effects are taken into account.
Phase diagram for the Kuramoto model with van Hemmen interactions.
Kloumann, Isabel M; Lizarraga, Ian M; Strogatz, Steven H
2014-01-01
We consider a Kuramoto model of coupled oscillators that includes quenched random interactions of the type used by van Hemmen in his model of spin glasses. The phase diagram is obtained analytically for the case of zero noise and a Lorentzian distribution of the oscillators' natural frequencies. Depending on the size of the attractive and random coupling terms, the system displays four states: complete incoherence, partial synchronization, partial antiphase synchronization, and a mix of antiphase and ordinary synchronization.
Studies on the QCD Phase Diagram at SPS and FAIR
International Nuclear Information System (INIS)
Blume, Christoph
2013-01-01
A review of results of the energy scan program at the CERN-SPS by the NA49 experiment is given. Presented are observables related to the search for a critical point in the QCD phase diagram and for the onset of deconfinement. Furthermore, the ongoing experimental program of NA61 at the CRRN-SPS and the plans of the CBM experiment at FAIR are discussed.
Phase diagram of a modified Lennard-Jones system
International Nuclear Information System (INIS)
Sakagami, Takahiro; Fuchizaki, Kazuhiro
2010-01-01
The well-known Lennard-Jones potential is modified in such a way that it smoothly vanishes at a certain distance. A system whose interparticle interaction is given by such a potential is referred to as a modified Lennard-Jones system, and is served as a standard system describing simple solids and fluids. A phase diagram is determined based on the free energies obtained through thermodynamic integration.
Pressure induced reactions amongst calcium aluminate hydrate phases
Moon, Ju-hyuk; Oh, Jae Eun; Balonis, Magdalena; Glasser, Fredrik P.; Clark, Simon M.; Monteiro, Paulo J.M.
2011-01-01
The compressibilities of two AFm phases (strätlingite and calcium hemicarboaluminate hydrate) and hydrogarnet were obtained up to 5 GPa by using synchrotron high-pressure X-ray powder diffraction with a diamond anvil cell. The AFm phases show abrupt
Phase diagrams of superconducting materials: Metallurgy, fabrication, and applications
International Nuclear Information System (INIS)
Flukiger, R.
1981-01-01
Because a large number of investigations on superconducting material have been made on insufficiently characterized samples, and with temperature phase diagrams which contained serious errors, phase diagrams are studied. It is seen that the variation of critical temperature as a function of chemical composition for a given compound can be used as a supplementary tool in determining composition with greater accuracy. The consequent search for higher critical temperature value in specified materials has led to a new concept in determining high temperature phase diagrams. Most of this paper is devoted to the study of bulk binary, pseudobinary, or ternary superconductors at their equilibrium state. As will be shown in several cases, these data serve as standard values and are of great help in understanding the superconducting behavior in materials produced by non-equilibrium methods, i.e., splat-cooling, thin film preparation by either sputtering, co-evaporation, or CVD, and diffusion processes in multifilamentary composite wires. An example for the departure from thermal equilibrium is the retention of metastable composition by a fast quenching rate
Highly Accurate Calculations of the Phase Diagram of Cold Lithium
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.
Phase diagram of the mean field model of simplicial gravity
International Nuclear Information System (INIS)
Bialas, P.; Burda, Z.; Johnston, D.
1999-01-01
We discuss the phase diagram of the balls in boxes model, with a varying number of boxes. The model can be regarded as a mean-field model of simplicial gravity. We analyse in detail the case of weights of the form p(q) = q -β , which correspond to the measure term introduced in the simplicial quantum gravity simulations. The system has two phases: elongated (fluid) and crumpled. For β ε (2, ∞) the transition between these two phases is first-order, while for β ε (1, 2) it is continuous. The transition becomes softer when β approaches unity and eventually disappears at β = 1. We then generalise the discussion to an arbitrary set of weights. Finally, we show that if one introduces an additional kinematic bound on the average density of balls per box then a new condensed phase appears in the phase diagram. It bears some similarity to the crinkled phase of simplicial gravity discussed recently in models of gravity interacting with matter fields
Exploring the Nuclear Phase Diagram with Beam Energy Scans
International Nuclear Information System (INIS)
Horvat, Stephen
2017-01-01
The nuclear phase diagram is mapped using beam energy scans of relativistic heavy-ion collisions. This mapping is possible because different collision energies develop along different trajectories through the phase diagram. High energy collisions will evolve though a crossover phase transition according to lattice QCD, but lower collision energies may traverse a first order phase transition. There are hints for this first order phase transition and its critical endpoint, but further measurements and theoretical guidance is needed. In addition to mapping the phase transition, beam energy scans allow us to see if we can turn off the signatures of deconfinement. If an observable is a real signature for the formation of the deconfined state called quark-gluon plasma, then it should turn off at sufficiently low collision energies. In this summary talk I will show the current state of the field using beam energy scan results from RHIC and SPS, I will show where precise theoretical guidance is needed for understanding recent measurements, and I will motivate the need for more data and new measurements from FAIR, NICA, RHIC, and the SPS. (paper)
Phase Diagram of a Simple Model for Fractional Topological Insulator
Chen, Hua; Yang, Kun
2012-02-01
We study a simple model of two species of (or spin-1/2) fermions with short-range intra-species repulsion in the presence of opposite (effetive) magnetic field, each at filling factor 1/3. In the absence of inter-species interaction, the ground state is simply two copies of the 1/3 Laughlin state, with opposite chirality. Due to the overall time-reversal symmetry, this is a fractional topological insulator. We show this phase is stable against moderate inter-species interactions. However strong enough inter-species repulsion leads to phase separation, while strong enough inter-species attraction drives the system into a superfluid phase. We obtain the phase diagram through exact diagonalization caluclations. Nature of the fractional topological insluator-superfluid phase transition is discussed using an appropriate Chern-Simons-Ginsburg-Landau effective field theory.
Modeling of metastable phase formation diagrams for sputtered thin films.
Chang, Keke; Music, Denis; To Baben, Moritz; Lange, Dennis; Bolvardi, Hamid; Schneider, Jochen M
2016-01-01
A method to model the metastable phase formation in the Cu-W system based on the critical surface diffusion distance has been developed. The driver for the formation of a second phase is the critical diffusion distance which is dependent on the solubility of W in Cu and on the solubility of Cu in W. Based on comparative theoretical and experimental data, we can describe the relationship between the solubilities and the critical diffusion distances in order to model the metastable phase formation. Metastable phase formation diagrams for Cu-W and Cu-V thin films are predicted and validated by combinatorial magnetron sputtering experiments. The correlative experimental and theoretical research strategy adopted here enables us to efficiently describe the relationship between the solubilities and the critical diffusion distances in order to model the metastable phase formation during magnetron sputtering.
Magnetic phase diagram of a frustrated spin ladder
Sugimoto, Takanori; Mori, Michiyasu; Tohyama, Takami; Maekawa, Sadamichi
2018-04-01
Frustrated spin ladders show magnetization plateaux depending on the rung-exchange interaction and frustration defined by the ratio of first and second neighbor exchange interactions in each chain. This paper reports on its magnetic phase diagram. Using the variational matrix-product state method, we accurately determine phase boundaries. Several kinds of magnetization plateaux are induced by the frustration and the strong correlation among quasiparticles on a lattice. The appropriate description of quasiparticles and their relevant interactions are changed by a magnetic field. We find that the frustration differentiates the triplet quasiparticle from the singlet one in kinetic energy.
Pitfalls and feedback when constructing topological pressure-temperature phase diagrams
Ceolin, R.; Toscani, S.; Rietveld, Ivo B.; Barrio, M.; Tamarit, J. Ll.
2017-04-01
The stability hierarchy between different phases of a chemical compound can be accurately reproduced in a topological phase diagram. This type of phase diagrams may appear to be the result of simple extrapolations, however, experimental complications quickly increase in the case of crystalline trimorphism (and higher order polymorphism). To ensure the accurate positioning of stable phase domains, a topological phase diagram needs to be consistent. This paper gives an example of how thermodynamic feedback can be used in the topological construction of phase diagrams to ensure overall consistency in a phase diagram based on the case of piracetam crystalline trimorphism.
Quarks and gluons in the phase diagram of quantum chromodynamics
Energy Technology Data Exchange (ETDEWEB)
Welzbacher, Christian Andreas
2016-07-14
In this dissertation we study the phase diagram of strongly interacting matter by approaching the theory of quantum chromodynamics in the functional approach of Dyson-Schwinger equations. With these quantum (field) equations of motions we calculate the non-perturbative quark propagator within the Matsubara formalism. We built up on previous works and extend the so-called truncation scheme, which is necessary to render the infinite tower of Dyson-Schwinger equations finite and study phase transitions of chiral symmetry and the confinement/deconfinement transition. In the first part of this thesis we discuss general aspects of quantum chromodynamics and introduce the Dyson-Schwinger equations in general and present the quark Dyson-Schwinger equation together with its counterpart for the gluon. The Bethe-Salpeter equation is introduced which is necessary to perform two-body bound state calculations. A view on the phase diagram of quantum chromodynamics is given, including the discussion of order parameter for chiral symmetry and confinement. Here we also discuss the dependence of the phase structure on the masses of the quarks. In the following we present the truncation and our results for an unquenched N{sub f} = 2+1 calculation and compare it to previous studies. We highlight some complementary details for the quark and gluon propagator and discus the resulting phase diagram, which is in agreement with previous work. Results for an equivalent of the Columbia plot and the critical surface are discussed. A systematically improved truncation, where the charm quark as a dynamical quark flavour is added, will be presented in Ch. 4. An important aspect in this investigation is the proper adjustment of the scales. This is done by matching vacuum properties of the relevant pseudoscalar mesons separately for N{sub f} = 2+1 and N f = 2+1+1 via a solution of the Bethe-Salpeter equation. A comparison of the resulting N{sub f} = 2+1 and N{sub f} = 2+1+1 phase diagram indicates
Phase diagram of the Dirac spectrum at nonzero chemical potential
International Nuclear Information System (INIS)
Osborn, J. C.; Splittorff, K.; Verbaarschot, J. J. M.
2008-01-01
The Dirac spectrum of QCD with dynamical fermions at nonzero chemical potential is characterized by three regions: a region with a constant eigenvalue density, a region where the eigenvalue density shows oscillations that grow exponentially with the volume and the remainder of the complex plane where the eigenvalue density is zero. In this paper we derive the phase diagram of the Dirac spectrum from a chiral Lagrangian. We show that the constant eigenvalue density corresponds to a pion condensed phase while the strongly oscillating region is given by a kaon condensed phase. The normal phase with nonzero chiral condensate but vanishing Bose condensates coincides with the region of the complex plane where there are no eigenvalues.
Misfit strain phase diagrams of epitaxial PMN–PT films
Energy Technology Data Exchange (ETDEWEB)
Khakpash, N.; Khassaf, H.; Rossetti, G. A. [Department of Materials Science and Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269 (United States); Alpay, S. P., E-mail: p.alpay@ims.uconn.edu [Department of Materials Science and Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269 (United States); Department of Physics, University of Connecticut, Storrs, Connecticut 06269 (United States)
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
International Nuclear Information System (INIS)
Mannarelli, Massimo; Nardulli, Giuseppe; Ruggieri, Marco
2006-01-01
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 Δ(x)∼Δ exp(iq·x) is energetically favored in a range of values of the chemical-potential mismatch that shrinks to zero in the strong-coupling regime
Phase diagram of incoherently driven strongly correlated photonic lattices
Biella, Alberto; Storme, Florent; Lebreuilly, José; Rossini, Davide; Fazio, Rosario; Carusotto, Iacopo; Ciuti, Cristiano
2017-08-01
We explore theoretically the nonequilibrium photonic phases of an array of coupled cavities in presence of incoherent driving and dissipation. In particular, we consider a Hubbard model system where each site is a Kerr nonlinear resonator coupled to a two-level emitter, which is pumped incoherently. Within a Gutzwiller mean-field approach, we determine the steady-state phase diagram of such a system. We find that, at a critical value of the intercavity photon hopping rate, a second-order nonequilibrium phase transition associated with the spontaneous breaking of the U(1 ) symmetry occurs. The transition from an incompressible Mott-like photon fluid to a coherent delocalized phase is driven by commensurability effects and not by the competition between photon hopping and optical nonlinearity. The essence of the mean-field predictions is corroborated by finite-size simulations obtained with matrix product operators and corner-space renormalization methods.
Phase diagrams and heterogeneous equilibria a practical introduction
Predel, Bruno; Pool, Monte
2004-01-01
This graduate-level textbook provides an introduction to the practical application of phase diagrams. It is intended for students and researchers in chemistry, metallurgy, mineralogy, and materials science as well as in engineering and physics. Heterogeneous equilibria are described by a minimum of theory illustrated by practical examples and realistic case discussions from the different fields of application. The treatment of the physical and energetic background of phase equilibria leads to the discussion of the thermodynamics of mixtures and the correlation between energetics and composition. Thus, tools for the prediction of energetic, structural, and physical quantities are provided. The authors treat the nucleation of phase transitions, the production and stability of technologically important metastable phases, and metallic glasses. Furthermore, the text also concisely presents the thermodynamics and composition of polymer systems.
Glass and liquid phase diagram of a polyamorphic monatomic system
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
A new experimental phase diagram investigation of Cu-Sb.
Fürtauer, Siegfried; Flandorfer, Hans
The binary system Cu-Sb is a constituent system that is studied in investigations of technically important ternary and quaternary alloy systems (e.g., casting alloys and lead-free solders). Although this binary system has been thoroughly investigated over the last century, there are still some uncertainties regarding its high-temperature phases. Thus, parts of its phase diagram have been drawn with dashed lines in reviews published in the literature. The aim of this work was to resolve these uncertainties in the current phase diagram of Cu-Sb by performing XRD, SEM-EDX, EPMA, and DTA. The results from thermal analysis agreed well with those given in the literature, although some modifications due to the invariant reaction temperatures were necessary. In particular, reactions located on the Cu-rich side of the nonquenchable high-temperature β phase (BiF 3 -type) left considerable scope for interpretation. Generally, the structural descriptions of the various binary phases given in the literature were verified. The range of homogeneity of the ε phase (Cu 3 Ti type) was found to be higher on the Sb-rich side. Most of the reaction temperatures were verified, but a few had to be revised, such as the eutectoid reaction [Formula: see text] at 440 °C (found to occur at 427 °C in this work) and the eutectoid reaction [Formula: see text] at 400 °C (found to occur at 440 °C in this work). Further phase transformations that had previously only been estimated were confirmed, and their characteristic temperatures were determined.
Experimental investigation of the Al-Y phase diagram
International Nuclear Information System (INIS)
Liu Shuhong; Du Yong; Xu Honghui; He Cuiyun; Schuster, Julius C.
2006-01-01
The Al-Y phase diagram has been reinvestigated with 16 key alloys over its whole composition range by means of differential thermal analysis, X-ray diffraction, optical microscopy, and scanning electron microscopy with energy dispersive X-ray techniques. The existence of five intermetallic phases, Al 3 Y, Al 2 Y, AlY, Al 2 Y 3 , and AlY 2 , has been confirmed. Al 2 Y and Al 2 Y 3 melt congruently at 1490 ± 2 and 1105 ± 2 deg. C, respectively. Al 3 Y, AlY, and AlY 2 are formed via the peritectic reactions L + Al 2 Y ↔ Al 3 Y at 980 ± 2 deg. C, L + Al 2 Y ↔ AlY at 1138 ± 2 deg. C, and L + Al 2 Y 3 ↔ AlY 2 at 977 ± 2 deg. C, respectively. Three eutectic reactions L ↔ (Al) + Al 3 Y at 637 ± 2 deg. C, L ↔ AlY + Al 2 Y 3 at 1081 ± 2 deg. C, and L ↔ AlY 2 + (αY) at 955 ± 2 deg. C , are observed. The previously reported Al 3 Y 5 , AlY 3 compounds were not found. A revised Al-Y phase diagram is presented mainly based on the present experimental results
Essential Magnesium Alloys Binary Phase Diagrams and Their Thermochemical Data
Directory of Open Access Journals (Sweden)
Mohammad Mezbahul-Islam
2014-01-01
Full Text Available Magnesium-based alloys are becoming a major industrial material for structural applications because of their potential weight saving characteristics. All the commercial Mg alloys like AZ, AM, AE, EZ, ZK, and so forth series are multicomponent and hence it is important to understand the phase relations of the alloying elements with Mg. In this work, eleven essential Mg-based binary systems including Mg-Al/Zn/Mn/Ca/Sr/Y/Ni/Ce/Nd/Cu/Sn have been reviewed. Each of these systems has been discussed critically on the aspects of phase diagram and thermodynamic properties. All the available experimental data has been summarized and critically assessed to provide detailed understanding of the systems. The phase diagrams are calculated based on the most up-to-date optimized parameters. The thermodynamic model parameters for all the systems except Mg-Nd have been summarized in tables. The crystallographic information of the intermetallic compounds of different binary systems is provided. Also, the heat of formation of the intermetallic compounds obtained from experimental, first principle calculations and CALPHAD optimizations are provided. In addition, reoptimization of the Mg-Y system has been done in this work since new experimental data showed wider solubility of the intermetallic compounds.
({alpha},{eta}) phase diagrams in tilted chiral smectics
Energy Technology Data Exchange (ETDEWEB)
Rjili, M., E-mail: medrjili@yahoo.fr [Laboratoire de Physique de la Matiere Molle et de la Modelisation Electromagnetique, Faculte des Sciences de Tunis, Universite Tunis El Manar, 2092 El Manar Tunis (Tunisia); Marcerou, J.P., E-mail: marcerou@crpp-bordeaux.cnrs.fr [Centre de Recherches Paul Pascal, 115, Av. Albert-Schweitzer, 33600 Pessac (France); Gharbi, A.; Othman, T. [Laboratoire de Physique de la Matiere Molle et de la Modelisation Electromagnetique, Faculte des Sciences de Tunis, Universite Tunis El Manar, 2092 El Manar Tunis (Tunisia)
2013-02-01
The polymorphism of tilted chiral smectics liquid crystals is incredibly rich and encompasses many subphases such as SmC{sub A}{sup Low-Asterisk }; SmC{sub Fi1}{sup Low-Asterisk }; SmC{sub Fi2}{sup Low-Asterisk }; SmC{sup Low-Asterisk }; SmC{sub {alpha}}{sup Low-Asterisk }. The continuum theory established by Marcerou (2010) is used to derive an expression for the free energy density of those subphases. The minimization of this free energy is obtained through a combination of analytical and numerical methods. It leads to a phase diagram built in the ({alpha},{eta}) plane where {alpha} is local angular parameter and {eta} describes the variation of the temperature. From this graphical representation, many experimentally observed phase sequences of ferroelectric liquid crystals can be explained, even them including subphases which were recently observed like the SmC{sub 5}{sup Low-Asterisk} and the SmC{sub 6}{sup Low-Asterisk} ones. However, it should be emphasized that the details of predicted phase diagram are strongly dependent on the compound studied.
(α,η) phase diagrams in tilted chiral smectics
International Nuclear Information System (INIS)
Rjili, M.; Marcerou, J.P.; Gharbi, A.; Othman, T.
2013-01-01
The polymorphism of tilted chiral smectics liquid crystals is incredibly rich and encompasses many subphases such as SmC A ⁎ ; SmC Fi1 ⁎ ; SmC Fi2 ⁎ ; SmC ⁎ ; SmC α ⁎ . The continuum theory established by Marcerou (2010) is used to derive an expression for the free energy density of those subphases. The minimization of this free energy is obtained through a combination of analytical and numerical methods. It leads to a phase diagram built in the (α,η) plane where α is local angular parameter and η describes the variation of the temperature. From this graphical representation, many experimentally observed phase sequences of ferroelectric liquid crystals can be explained, even them including subphases which were recently observed like the SmC 5 ⁎ and the SmC 6 ⁎ ones. However, it should be emphasized that the details of predicted phase diagram are strongly dependent on the compound studied.
Edge states and phase diagram for graphene under polarized light
Energy Technology Data Exchange (ETDEWEB)
Wang, Yi-Xiang, E-mail: wangyixiang@jiangnan.edu.cn [School of Science, Jiangnan University, Wuxi 214122 (China); Li, Fuxiang [Center for Nonlinear Studies and Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)
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.
Electron band theory predictions and the construction of phase diagrams
International Nuclear Information System (INIS)
Watson, R.E.; Bennett, L.H.; Davenport, J.W.; Weinert, M.
1985-01-01
The a priori theory of metals is yielding energy results which are relevant to the construction of phase diagrams - to the solution phases as well as to line compounds. There is a wide range in the rigor of the calculations currently being done and this is discussed. Calculations for the structural stabilities (fcc vs bcc vs hcp) of the elemental metals, quantities which are employed in the constructs of the terminal phases, are reviewed and shown to be inconsistent with the values currently employed in such constructs (also see Miodownik elsewhere in this volume). Finally, as an example, the calculated heats of formation are compared with experiment for PtHf, IrTa and OsW, three compounds with the same electron to atom ratio but different bonding properties
Phase diagram of a bosonic ladder with two coupled chains
International Nuclear Information System (INIS)
Luthra, Meetu Sethi; Mishra, Tapan; Pai, Ramesh V.; Das, B. P.
2008-01-01
We study a bosonic ladder with two coupled chains using the finite-size density-matrix renormalization group method. We show that in a commensurate bosonic ladder the critical on-site interaction (U C ) for the superfluid to Mott insulator transition gets larger as the interchain hopping (t perpendicular ) increases. We analyze this quantum phase transition and obtain the phase diagram in the t perpendicular -U plane. We also consider the asymmetric case where the on-site interactions are different in the two chains and have shown that the system as a whole will not be in the Mott insulator phase unless both the chains have on-site interactions greater than the critical value
Proton dynamics and the phase diagram of dense water ice.
Hernandez, J-A; Caracas, R
2018-06-07
All the different phases of water ice between 2 GPa and several megabars are based on a single body-centered cubic sub-lattice of oxygen atoms. They differ only by the behavior of the hydrogen atoms. In this study, we investigate the dynamics of the H atoms at high pressures and temperatures in water ice from first-principles molecular dynamics simulations. We provide a detailed analysis of the O-H⋯O bonding dynamics over the entire stability domain of the body-centered cubic (bcc) water ices and compute transport properties and vibrational density-of-states. We report the first ab initio evidence for a plastic phase of water and we propose a coherent phase diagram for bcc water ices compatible with the two groups of melting curves and with the multiple anomalies reported in ice VII around 15 GPa.
Phase diagram of a lattice of pancake vortex molecules
International Nuclear Information System (INIS)
Tanaka, Y.; Crisan, A.; Shivagan, D.D.; Iyo, A.; Shirage, P.M.; Tokiwa, K.; Watanabe, T.; Terada, N.
2009-01-01
On a superconducting bi-layer with thickness much smaller than the penetration depth, λ, a vortex molecule might form. A vortex molecule is composed of two fractional vortices and a soliton wall. The soliton wall can be regarded as a Josephson vortex missing magnetic flux (degenerate Josephson vortex) due to an incomplete shielding. The magnetic energy carried by fractional vortices is less than in the conventional vortex. This energy gain can pay a cost to form a degenerate Josephson vortex. The phase diagram of the vortex molecule is rich because of its rotational freedom.
Defect phase diagram for doping of Ga2O3
Stephan Lany
2018-01-01
For the case of n-type doping of β-Ga2O3 by group 14 dopants (C, Si, Ge, Sn), a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T), O partial pressures (pO2), and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor) center, and Ge and Sn have d...
On the superconducting phase diagram of high Tc superconductors
International Nuclear Information System (INIS)
de la Cruz, F.
1990-01-01
The tendency of oxide superconductors to show granularity has been pointed out since the beginning of research on superconductivity in this type of materials. Nevertheless, only very recently the full phase diagram and characteristics of the grains have been determined. In this paper, the authors review and discuss the different critical fields and their relation to the transport of superconducting current. The superconducting response of single crystals of High Tc superconductors is discussed. Special attention is devoted to the behavior of the vortex lattice and, in particular, to the recent discovery of the quenching of H c1 in YBaCuO, several degrees below Tc
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.
Hydrate Phase Assemblages in Blends of Ye'elimite and Gypsum with Alite and Belite
DEFF Research Database (Denmark)
Pedersen, Malene Thostrup; Skibsted, Jørgen
2016-01-01
Calcium sulpho-aluminate (CSA) cements all contain ye’elimite, either as the main phase or in intermediate amounts, while they differ in their content of accessory phases. Belite is the main phase in most CSA cements, however, alite - CSA cements have been produced. The hydrate phases formed during...... and hydration kinetics. The improved understanding of the hydrate phase assemblages as well as the hydration kinetics for the model systems will form the fundamental basis for further optimizations of blended systems including ye’elimite with the aim of maximizing the reaction degree of the main clinker phases...... hydration of CSA cements depend on the type of CSA cement and the amount of gypsum added. The hydration reactions of the main phases are by themselves well documented, whereas the simultaneous hydration of CSA cement components is not fully understood in terms of hydration products and kinetics. To further...
Phase diagrams of ferroelectric nanocrystals strained by an elastic matrix
Nikitchenko, A. I.; Azovtsev, A. V.; Pertsev, N. A.
2018-01-01
Ferroelectric crystallites embedded into a dielectric matrix experience temperature-dependent elastic strains caused by differences in the thermal expansion of the crystallites and the matrix. Owing to the electrostriction, these lattice strains may affect polarization states of ferroelectric inclusions significantly, making them different from those of a stress-free bulk crystal. Here, using a nonlinear thermodynamic theory, we study the mechanical effect of elastic matrix on the phase states of embedded single-domain ferroelectric nanocrystals. Their equilibrium polarization states are determined by minimizing a special thermodynamic potential that describes the energetics of an ellipsoidal ferroelectric inclusion surrounded by a linear elastic medium. To demonstrate the stability ranges of such states for a given material combination, we construct a phase diagram, where the inclusion’s shape anisotropy and temperature are used as two parameters. The ‘shape-temperature’ phase diagrams are calculated numerically for PbTiO3 and BaTiO3 nanocrystals embedded into representative dielectric matrices generating tensile (silica glass) or compressive (potassium silicate glass) thermal stresses inside ferroelectric inclusions. The developed phase maps demonstrate that the joint effect of thermal stresses and matrix-induced elastic clamping of ferroelectric inclusions gives rise to several important features in the polarization behavior of PbTiO3 and BaTiO3 nanocrystals. In particular, the Curie temperature displays a nonmonotonic variation with the ellipsoid’s aspect ratio, being minimal for spherical inclusions. Furthermore, the diagrams show that the polarization orientation with respect to the ellipsoid’s symmetry axis is controlled by the shape anisotropy and the sign of thermal stresses. Under certain conditions, the mechanical inclusion-matrix interaction qualitatively alters the evolution of ferroelectric states on cooling, inducing a structural transition
Aggregation of flexible polyelectrolytes: Phase diagram and dynamics.
Tom, Anvy Moly; Rajesh, R; Vemparala, Satyavani
2017-10-14
Similarly charged polymers in solution, known as polyelectrolytes, are known to form aggregated structures in the presence of oppositely charged counterions. Understanding the dependence of the equilibrium phases and the dynamics of the process of aggregation on parameters such as backbone flexibility and charge density of such polymers is crucial for insights into various biological processes which involve biological polyelectrolytes such as protein, DNA, etc. Here, we use large-scale coarse-grained molecular dynamics simulations to obtain the phase diagram of the aggregated structures of flexible charged polymers and characterize the morphology of the aggregates as well as the aggregation dynamics, in the presence of trivalent counterions. Three different phases are observed depending on the charge density: no aggregation, a finite bundle phase where multiple small aggregates coexist with a large aggregate and a fully phase separated phase. We show that the flexibility of the polymer backbone causes strong entanglement between charged polymers leading to additional time scales in the aggregation process. Such slowing down of the aggregation dynamics results in the exponent, characterizing the power law decay of the number of aggregates with time, to be dependent on the charge density of the polymers. These results are contrary to those obtained for rigid polyelectrolytes, emphasizing the role of backbone flexibility.
Low-temperature phase diagram of YbBiPt
International Nuclear Information System (INIS)
Movshovich, R.; Lacerda, A.; Canfield, P.C.; Thompson, J.D.; Fisk, Z.
1994-01-01
Resistivity measurements are reported on the cubic heavy-fermion compound YbBiPt at ambient and hydrostatic pressures to ∼19 kbar and in magnetic fields to 1 T. The phase transition at T c =0.4 K is identified by a sharp rise in resistivity. That feature is used to build low-temperature H-T and P-T phase diagrams. The phase boundary in the H-T plane follows the weak-coupling BCS expression remarkably well from T c to T c /4, while small hydrostatic pressure of ∼1 kbar suppresses the low-temperature phase entirely. These effects of hydrostatic pressure and magnetic field on the phase transition are consistent with an spin-density-wave (SDW) formation in a very heavy electron band at T=0.4 K. Outside of the SDW phase at low temperature, hydrostatic pressure increases the T 2 coefficient of resistivity, signaling an increase in heavy-fermion correlations with hydrostatic pressure. The residual resistivity decreases with pressure, contrary to trends in other Yb heavy-fermion compounds
Transport properties and phase diagram of UNi2Si2
International Nuclear Information System (INIS)
Ning, Y.B.; Garrett, J.D.; Datars, W.R.; McMaster Univ., Hamilton, ON
1992-01-01
The resistivity and Hall coefficient of single-crystal UNi 2 Si 2 have been studied in detail for the temperature range 4.2-300 K. The resistivity of UNi 2 Si 2 is largely due to magnetic scattering and the phonon scattering contribution is estimated to be about 14% at room temperature. At low temperatures, the resistivity can be described by a gapped spin-wave model plus a T 2 term. The temperature dependence of the Hall coefficient is accounted for by a theoretical model invoking skew scattering of conduction electrons by localized magnetic moments. Among the three magnetic phase transition temperatures, the two lower ones are found to be magnetic field dependent and shift with the field applied along the tetragonal c axis. Using the resistivity measurement in an applied magnetic field, a field-temperature phase diagram of UNi 2 Si 2 is presented. (author)
Overview of the phase diagram of ionic magnetic colloidal dispersions
International Nuclear Information System (INIS)
Cousin, F.; Dubois, E.; Cabuil, V.; Boue, F.; Perzynski, R.
2001-01-01
We study ionic magnetic colloidal dispersions, which are constituted of γ-Fe 2 O 3 nanoparticles dispersed in water, and stabilized with electrostatic interparticle repulsion. The phase diagram PV versus Φ (P: osmotic pressure, V: particle volume, Φ: particle volume fraction) is explored, especially in the range of high Π and high Φ. The osmotic pressure P of the colloidal dispersion is known either by a measurement either because it is imposed during the sample preparation by osmotic compression. The structure of the colloidal dispersion is determined from Small Angle Neutron Scattering. Two regimes can be distinguished. At high pressure, fluid and solid phases can exist. Their structure is governed by strong electrostatic repulsion, the range of which is here evaluated. At low pressure, gas, liquid and glassy solids can exist. Their structure results from a sticky hard sphere potential. (author)
Phase relationships in Cu-rich corner of the Cu-Cr-Zr phase diagram
International Nuclear Information System (INIS)
Zeng, K.J.; Haemaelaeinen, M.; Lilius, K.
1995-01-01
In the available experimental information on the Cu-Cr-Zr ternary system, there exist different opinions concerning the phase relationships in the Cu-rich corner of Cu-Cr-Zr phase diagram. Glazov et al. and Zakharov et al. investigated the Cu-rich corner of the Cu-Cr-Zr phase diagram within the composition range up to 3.5 Cr and 3.5 Zr (wt. %). A quasi-eutectic reaction L → (Cu) + αCr 2 Zr was observed to occur at 1,020 C and several isothermal sections were constructed within the temperature range from 600 to 1,000 C to show the (Cu)-αCr 2 Zr two phase equilibrium. Therefore, a pseudobinary Cu-Cr 2 Zr system was supposed. Afterwards, Dawakatsu et al, Fedorov et al, and Kuznetsov et al studied the cu-rich corner of the phase diagram in a wider composition range up to 5 Cr and 20 Zr (at.%). Contrary to Glazov et al. and Zakharov et al., they found no Cr 2 Zr phase in their samples. Hence, the pseudobinary Cu-Cr 2 Zr system does not exist. In this study an experimental investigation is presented on the phase relationships in Cu-rich corner of the Cu-Cr-Zr phase diagram at 940 C in order to clear up the confusion
Phase Diagram and Electronic Structure of Praseodymium and Plutonium
Directory of Open Access Journals (Sweden)
Nicola Lanatà
2015-01-01
Full Text Available We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure—contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierls effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.
Magnetic phase diagrams from non-collinear canonical band theory
DEFF Research Database (Denmark)
Shallcross, Sam; Nordstrom, L.; Sharma, S.
2007-01-01
A canonical band theory of non-collinear magnetism is developed and applied to the close packed fcc and bcc crystal structures. This is a parameter-free theory where the crystal and magnetic symmetry and exchange splitting uniquely determine the electronic bands. In this way, we are able...... hybridization, and on this basis we are able to analyze the microscopic reasons behind the occurrence of non-collinear magnetism in the elemental itinerant magnets....... to construct phase diagrams of magnetic order for the fcc and bcc lattices. Several examples of non-collinear magnetism are seen to be canonical in origin, in particular, that of gamma-Fe. In this approach, the determination of magnetic stability results solely from changes in kinetic energy due to spin...
Strain effect on the phase diagram of Ba-122
Energy Technology Data Exchange (ETDEWEB)
Iida, Kazumasa [IFW Dresden (Germany); Nagoya University (Japan); Grinenko, Vadim; Kurth, Fritz; Efremov, Dmitriy; Drechsler, Stefan-Ludwig; Engelmann, Jan; Aswartham, Saicharan; Wurmehl, Sabine; Moench, Ingolf; Huehne, Ruben [IFW Dresden (Germany); Langer, Marco; Erbe, Manuela; Haenisch, Jens; Holzapfel, Bernhard [IFW Dresden (Germany); Karlsruhe Institute of Technology (KIT) (Germany); Ichinose, Ataru; Tsukada, Ichiro [Central Research Institute of Electric Power Industry, Nagasaka (Japan); Ahrens, Eike [TU Dresden (Germany); Ikuta, Hiroshi [Nagoya University (Japan)
2015-07-01
Thin films offer a possibility for tuning superconducting (SC) properties without external pressure or chemical doping. In-plane strain controls the Neel temperature of the antiferromagnetic (AF) transition and the SC transition temperature or even induce superconductivity in the parent compound. We studied the electronic and magnetic properties of Co, Ru, and P doped Ba-122 thin films in different strain states. We have found that the strain shifts nearly rigidly the whole phase diagram including the AF region and the SC dome in the direction of higher or lower substitution levels depending on the direction of strain (i.e. compressive or tensile). In particular, we found that the strain affects the band structure similarly as Co doping despite that the crystal structure changes differently. As a result tensile or compressive strain acts as additional el or h doping, respectively.
Phase diagrams of exceptional and supersymmetric lattice gauge theories
Energy Technology Data Exchange (ETDEWEB)
Wellegehausen, Bjoern-Hendrik
2012-07-10
In this work different strongly-coupled gauge theories with and without fundamental matter have been studied on the lattice with an emphasis on the confinement problem and the QCD phase diagram at nonvanishing net baryon density as well as on possible supersymmetric extensions of the standard model of particle physics. In gauge theories with a non-trivial centre symmetry, as for instance SU(3)-Yang-Mills theory, confinement is intimately related to the centre of the gauge group, and the Polyakov loop serves as an order parameter for confinement. In QCD, this centre symmetry is explicitly broken by quarks in the fundamental representation of the gauge group. But still quarks and gluons are confined in mesons, baryons and glueballs at low temperatures and small densities, suggesting that centre symmetry is not responsible for the phenomenon of confinement. Therefore it is interesting to study pure gauge theories without centre symmetry. In this work this has been done by replacing the gauge group SU(3) of the strong interaction with the exceptional Lie group G{sub 2}, that has a trivial centre. To investigate G{sub 2} gauge theory on the lattice, a new and highly efficient update algorithm has been developed, based on a local HMC algorithm. Employing this algorithm, the proposed and already investigated first order phase transition from a confined to a deconfined phase has been confirmed, showing that indeed a first order phase transition without symmetry breaking or an order parameter is possible. In this context, also the deconfinement phase transition of the exceptional Lie groups F4 and E6 in three spacetime dimensions has been studied. It has been shown that both theories also possess a first order phase transition.
Phase diagrams of exceptional and supersymmetric lattice gauge theories
International Nuclear Information System (INIS)
Wellegehausen, Bjoern-Hendrik
2012-01-01
In this work different strongly-coupled gauge theories with and without fundamental matter have been studied on the lattice with an emphasis on the confinement problem and the QCD phase diagram at nonvanishing net baryon density as well as on possible supersymmetric extensions of the standard model of particle physics. In gauge theories with a non-trivial centre symmetry, as for instance SU(3)-Yang-Mills theory, confinement is intimately related to the centre of the gauge group, and the Polyakov loop serves as an order parameter for confinement. In QCD, this centre symmetry is explicitly broken by quarks in the fundamental representation of the gauge group. But still quarks and gluons are confined in mesons, baryons and glueballs at low temperatures and small densities, suggesting that centre symmetry is not responsible for the phenomenon of confinement. Therefore it is interesting to study pure gauge theories without centre symmetry. In this work this has been done by replacing the gauge group SU(3) of the strong interaction with the exceptional Lie group G 2 , that has a trivial centre. To investigate G 2 gauge theory on the lattice, a new and highly efficient update algorithm has been developed, based on a local HMC algorithm. Employing this algorithm, the proposed and already investigated first order phase transition from a confined to a deconfined phase has been confirmed, showing that indeed a first order phase transition without symmetry breaking or an order parameter is possible. In this context, also the deconfinement phase transition of the exceptional Lie groups F4 and E6 in three spacetime dimensions has been studied. It has been shown that both theories also possess a first order phase transition.
International Nuclear Information System (INIS)
Heras, Daniel de las; Schmidt, Matthias
2015-01-01
We give a full account of a recently proposed theory that explicitly relates the bulk phase diagram of a binary colloidal mixture to its phase stacking phenomenology under gravity (de las Heras and Schmidt 2013 Soft Matter 9 8636). As we demonstrate, the full set of possible phase stacking sequences in sedimentation-diffusion equilibrium originates from straight lines (sedimentation paths) in the chemical potential representation of the bulk phase diagram. From the analysis of various standard topologies of bulk phase diagrams, we conclude that the corresponding sedimentation stacking diagrams can be very rich, even more so when finite sample height is taken into account. We apply the theory to obtain the stacking diagram of a mixture of nonadsorbing polymers and colloids. We also present a catalog of generic phase diagrams in the plane of chemical potentials in order to facilitate the practical application of our concept, which also generalizes to multi-component mixtures. (paper)
Evaluated phase diagrams of binary metal-tellurium systems of the D-block transition elements
International Nuclear Information System (INIS)
Chattopadhyay, G.; Bharadwaj, S.R.
1989-01-01
The binary phase diagrams of metal-tellurium systems for twenty seven d-block transition elements have been critically evaluated. Complete phase diagrams are presented for the elements, chromium, manganese, iron, cobalt, nickel, copper, molybdenum, palladium, silver, lanthanum, platinum and gold, whereas, for scandium, titanium, vanadium, yttrium, zirconium, niobium, technitium, ruthenium, rhodium, hafnium, tantalum, tungsten , rhenium, osmium and iridium, the phase diagrams are incomplete and tentative. (author). 20 refs., 27 tabs., 27 figs
Matrix model approximations of fuzzy scalar field theories and their phase diagrams
Energy Technology Data Exchange (ETDEWEB)
Tekel, Juraj [Department of Theoretical Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynska Dolina, Bratislava, 842 48 (Slovakia)
2015-12-29
We present an analysis of two different approximations to the scalar field theory on the fuzzy sphere, a nonperturbative and a perturbative one, which are both multitrace matrix models. We show that the former reproduces a phase diagram with correct features in a qualitative agreement with the previous numerical studies and that the latter gives a phase diagram with features not expected in the phase diagram of the field theory.
Monte Carlo study of the phase diagram for the two-dimensional Z(4) model
International Nuclear Information System (INIS)
Carneiro, G.M.; Pol, M.E.; Zagury, N.
1982-05-01
The phase diagram of the two-dimensional Z(4) model on a square lattice is determined using a Monte Carlo method. The results of this simulation confirm the general features of the phase diagram predicted theoretically for the ferromagnetic case, and show the existence of a new phase with perpendicular order. (Author) [pt
Phase diagrams of site diluted ferromagnetic thin film
International Nuclear Information System (INIS)
Hamedoun, M.; Bouslykhane, K.; Bakrim, H.; Hourmatallah, A.; Benzakour, N.; Masrour, R.
2006-01-01
The phase transition properties of Ising, classical XY and Heisenberg of diluted ferromagnetic thin film are studied by the method of exact high-temperature series expansions extrapolated with the Pade approximants method. The reduced critical temperature τ c of the diluted ferromagnetic thin films is studied as a function of film thickness L and the exchange interactions in the bulk J b , in the surface J s and between surface and nearest-neighbour layer J - bar . It is found that τ c increases with the exchange interactions of surface and L. The magnetic phase diagram (τ c versus dilution x) is obtained. A critical value of the surface exchange interaction above which the surface magnetism appears is obtained. The dependence of the critical parameter of surface reduced coupling R 2 c as a function of the dilution x and the ratio of the exchange interaction between the surface and nearest-neighbour layer to the bulk one R 1 for the three studied models has been investigated. The percolation threshold is defined as the concentration x p at which τ c =0. The obtained values are x p ∼0.2 in the bulk and x p ∼0.4 at the surface
Models with short- and long-range interactions: the phase diagram and the reentrant phase
International Nuclear Information System (INIS)
Dauxois, Thierry; Lori, Leonardo; Ruffo, Stefano; De Buyl, Pierre
2010-01-01
We study the phase diagram of two different Hamiltonians with competing local, nearest-neighbour, and mean-field couplings. The first example corresponds to the HMF Hamiltonian with an additional short-range interaction. The second example is a reduced Hamiltonian for dipolar layered spin structures, with a new feature with respect to the first example: the presence of anisotropies. The two examples are solved in both the canonical and the microcanonical ensemble using a combination of the min–max method with the transfer operator method. The phase diagrams present typical features of systems with long-range interactions: ensemble inequivalence, negative specific heat and temperature jumps. Moreover, for a given range of parameters, we report the signature of phase reentrance. This can also be interpreted as the presence of azeotropy with the creation of two first-order phase transitions with ensemble inequivalence, as one parameter is varied continuously
Defect phase diagram for doping of Ga2O3
Lany, Stephan
2018-04-01
For the case of n-type doping of β-Ga2O3 by group 14 dopants (C, Si, Ge, Sn), a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T), O partial pressures (pO2), and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor) center, and Ge and Sn have defect levels close to the conduction band minimum. The thermodynamic modeling includes the effect of association of dopant-defect pairs and complexes, which causes the net doping to decline when exceeding a certain optimal dopant concentration. The optimal doping levels are surprisingly low, between about 0.01% and 1% of cation substitution, depending on the (T, pO2) conditions. Considering further the stability constraints due to sublimation of molecular Ga2O, specific predictions of optimized pO2 and Si dopant concentrations are given. The incomplete passivation of dopant-defect complexes in β-Ga2O3 suggests a design rule for metastable doping above the solubility limit.
Defect phase diagram for doping of Ga2O3
Directory of Open Access Journals (Sweden)
Stephan Lany
2018-04-01
Full Text Available For the case of n-type doping of β-Ga2O3 by group 14 dopants (C, Si, Ge, Sn, a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T, O partial pressures (pO2, and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor center, and Ge and Sn have defect levels close to the conduction band minimum. The thermodynamic modeling includes the effect of association of dopant-defect pairs and complexes, which causes the net doping to decline when exceeding a certain optimal dopant concentration. The optimal doping levels are surprisingly low, between about 0.01% and 1% of cation substitution, depending on the (T, pO2 conditions. Considering further the stability constraints due to sublimation of molecular Ga2O, specific predictions of optimized pO2 and Si dopant concentrations are given. The incomplete passivation of dopant-defect complexes in β-Ga2O3 suggests a design rule for metastable doping above the solubility limit.
Na-Si binary phase diagram and solution growth of silicon crystals
International Nuclear Information System (INIS)
Morito, H.; Yamada, T.; Ikeda, T.; Yamane, H.
2009-01-01
In the present study, a Na-Si binary phase diagram was first presented from the results of differential thermal analysis and X-ray diffraction. Based on the phase diagram, we performed low-temperature formation of single crystals, film and porous bulk of Si by vaporizing Na from a Na-Si melt at 800 or 900 deg. C.
Conformational properties of rigid-chain amphiphilic macromolecules : The phase diagram
Markov, V. A.; Vasilevskaya, V. V.; Khalatur, P. G.; ten Brinke, G.; Khokhlov, A. R.
The coil-globule transition in rigid-chain amphiphilic macromolecules was studied by means of computer simulation, and the phase diagrams for such molecules in the solvent quality-persistence length coordinates were constructed. It was shown that the type of phase diagram depends to a substantial
Hydrate phase equilibrium and structure for (methane + ethane + tetrahydrofuran + water) system
International Nuclear Information System (INIS)
Sun Changyu; Chen Guangjin; Zhang Lingwei
2010-01-01
The separation of methane and ethane through forming hydrate is a possible choice in natural gas, oil processing, or ethylene producing. The hydrate formation conditions of five groups of (methane + ethane) binary gas mixtures in the presence of 0.06 mole fraction tetrahydrofuran (THF) in water were obtained at temperatures ranging from (277.7 to 288.2) K. In most cases, the presence of THF in water can lower the hydrate formation pressure of (methane + ethane) remarkably. However, when the composition of ethane is as high as 0.832, it is more difficult to form hydrate than without THF system. Phase equilibrium model for hydrates containing THF was developed based on a two-step hydrate formation mechanism. The structure of hydrates formed from (methane + ethane + THF + water) system was also determined by Raman spectroscopy. When THF concentration in initial aqueous solution was only 0.06 mole fraction, the coexistence of structure I hydrate dominated by ethane and structure II hydrate dominated by THF in the hydrate sample was clearly demonstrated by Raman spectroscopic data. On the contrary, only structure II hydrate existed in the hydrate sample formed from (methane + ethane + THF + water) system when THF concentration in initial aqueous solution was increased to 0.10 mole fraction. It indicated that higher THF concentration inhibited the formation of structure I hydrate dominated by ethane and therefore lowered the trapping of ethane in hydrate. It implies a very promising method to increase the separation efficiency of methane and ethane.
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
The analysis of magnesium oxide hydration in three-phase reaction system
Energy Technology Data Exchange (ETDEWEB)
Tang, Xiaojia; Guo, Lin; Chen, Chen; Liu, Quan; Li, Tie; Zhu, Yimin, E-mail: ntp@dlmu.edu.cn
2014-05-01
In order to investigate the magnesium oxide hydration process in gas–liquid–solid (three-phase) reaction system, magnesium hydroxide was prepared by magnesium oxide hydration in liquid–solid (two-phase) and three-phase reaction systems. A semi-empirical model and the classical shrinking core model were used to fit the experimental data. The fitting result shows that both models describe well the hydration process of three-phase system, while only the semi-empirical model right for the hydration process of two-phase system. The characterization of the hydration product using X-Ray diffraction (XRD) and scanning electron microscope (SEM) was performed. The XRD and SEM show hydration process in the two-phase system follows common dissolution/precipitation mechanism. While in the three-phase system, the hydration process undergo MgO dissolution, Mg(OH){sub 2} precipitation, Mg(OH){sub 2} peeling off from MgO particle and leaving behind fresh MgO surface. - Graphical abstract: There was existence of a peeling-off process in the gas–liquid–solid (three-phase) MgO hydration system. - Highlights: • Magnesium oxide hydration in gas–liquid–solid system was investigated. • The experimental data in three-phase system could be fitted well by two models. • The morphology analysis suggested that there was existence of a peel-off process.
Phase diagrams and physicochemical properties of Li+,K+(Rb+)//borate-H2O systems at 323 K
Feng, Shan; Yu, Xudong; Cheng, Xinglong; Zeng, Ying
2017-11-01
The phase and physicochemical properties diagrams of Li+,K+(Rb+)//borate-H2O systems at 323 K were constructed using the experimentally measured solubilities, densities, and refractive indices. The Schreinemakers' wet residue method and the X-ray diffraction were used for the determination of the compositions of solid phase. Results show that these two systems belong to the hydrate I type, with no solid solution or double salt formation. The borate phases formed in our experiments are RbB5O6(OH)4 · 2H2O, Li2B4O5(OH)4 · H2O, and K2B4O5(OH)4 · 2H2O. Comparison between the stable phase diagrams of the studied system at 288, 323, and 348 K show that in this temperature range, the crystallization form of salts do not changed. With the increase in temperature, the crystallization field of Li2B4O5(OH)4 · H2O salt at 348 K is obviously larger than that at 288 K. In the Li+,K+(Rb+)//borate-H2O systems, the densities and refractive indices of the solutions (at equilibrium) increase along with the mass fraction of K2B4O7 (Rb2B4O7), and reach the maximum values at invariant point E.
Analytical phase diagrams for colloids and non-adsorbing polymer.
Fleer, Gerard J; Tuinier, Remco
2008-11-04
introduce the size ratio q=delta/a, where the depletion thickness delta is no longer of order R. In the protein limit the binodal concentrations are above overlap. In such semidilute solutions delta approximately xi, where the De Gennes blob size (correlation length) xi scales as xi approximately phi(-gamma), with gamma=0.77 for good solvents and gamma=1 for a theta solvent. In this limit Pi=Pi(sd) approximately phi(3gamma). We now apply the following additional modifications: With these latter two modifications we obtain again a fully analytical model with simple equations for critical and triple points as a function of q(R). In the protein limit the binodal polymer concentrations scale as q(R)(1/gamma), and phase diagrams phiq(R)(-1/gamma) versus the colloid concentration eta become universal (i.e., independent of the size ratio q(R)). The predictions of this generalized free-volume theory (GFVT) are in excellent agreement with experiment and with computer simulations, not only for the colloid limit but also for the protein limit (and the crossover between these limits). The q(R)(1/gamma) scaling is accurately reproduced by both simulations and other theoretical models. The liquid window is the region between phi(c) (critical point) and phi(t) (triple point). In terms of the ratio phi(t)/phi(c) the liquid window extends from 1 in the cep (here phi(t)-phi(c)=0) to 2.2 in the protein limit. Hence, the liquid window is narrow: it covers at most a factor 2.2 in (external) polymer concentration.
Experimental determination of CCl4 hydrate phase equlibria up to high pressures
Shariati - Sarabi, A.; Lameris, G.H.; Peters, C.J.
2015-01-01
A number of hydrate phase boundaries of the binary system of tetrachloromethane (CCl4) + water were measured experimentally at several temperatures and from low pressures up to 89.25 MPa. These hydrate phase boundaries included hydrate–ice–vapor, hydrate–liquid CCl4–vapor, hydrate–water–vapor,
Energy Technology Data Exchange (ETDEWEB)
Wolk, P.J. van der; Wang, J. [Delft Univ. of Technology (Netherlands); Sietsma, J.; Zwaag, S. van der [Delft Univ. of Technology, Lab. for Materials Science (Netherlands)
2002-12-01
A neural network model for the calculation of the phase regions of the continuous cooling transformation (CCT) diagram of engineering steels has been developed. The model is based on experimental CCT diagrams of 459 low-alloy steels, and calculates the CCT diagram as a function of composition and austenitisation temperature. In considering the composition, 9 alloying elements are taken into account. The model reproduces the original diagrams rather accurately, with deviations that are not larger than the average experimental inaccuracy of the experimental diagrams. Therefore, it can be considered an adequate alternative to the experimental determination of the CCT diagram of a certain steel within the composition range used. The effects of alloying elements can be quantified, either individually or in combination, with the model. Nonlinear composition dependencies are observed. (orig.)
International Nuclear Information System (INIS)
Selle, J.E.
1992-01-01
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
Energy Technology Data Exchange (ETDEWEB)
Deviren, Şeyma Akkaya, E-mail: sadeviren@nevsehir.edu.tr [Department of Science Education, Education Faculty, Nevsehir Hacı Bektaş Veli University, 50300 Nevşehir (Turkey); Deviren, Bayram [Department of Physics, Nevsehir Hacı Bektaş Veli University, 50300 Nevsehir (Turkey)
2016-03-15
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. - Highlights: • Dynamic magnetization properties of spin-1/2 Ising model on SSL are investigated. • Dynamic magnetization, hysteresis loop area, and correlation have been calculated. • The dynamic phase diagrams are constructed in (T/|J|, h/|J|) plane. • The phase diagrams exhibit a dynamic tricritical point and reentrant phenomena.
Elasticity of methane hydrate phases at high pressure
Energy Technology Data Exchange (ETDEWEB)
Beam, Jennifer; Yang, Jing; Liu, Jin [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Liu, Chujie [Laboratory of Seismology and Physics of Earth’s Interior, School of Earth and Space Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Lin, Jung-Fu, E-mail: afu@jsg.utexas.edu [Department of Geological Sciences, Jackson School of Geosciences, The University of Texas at Austin, Austin, Texas 78712 (United States); Center for High Pressure Science and Advanced Technology Research (HPSTAR), Shanghai 201203 (China)
2016-04-21
Determination of the full elastic constants (c{sub ij}) of methane hydrates (MHs) at extreme pressure-temperature environments is essential to our understanding of the elastic, thermodynamic, and mechanical properties of methane in MH reservoirs on Earth and icy satellites in the solar system. Here, we have investigated the elastic properties of singe-crystal cubic MH-sI, hexagonal MH-II, and orthorhombic MH-III phases at high pressures in a diamond anvil cell. Brillouin light scattering measurements, together with complimentary equation of state (pressure-density) results from X-ray diffraction and methane site occupancies in MH from Raman spectroscopy, were used to derive elastic constants of MH-sI, MH-II, and MH-III phases at high pressures. Analysis of the elastic constants for MH-sI and MH-II showed intriguing similarities and differences between the phases′ compressional wave velocity anisotropy and shear wave velocity anisotropy. Our results show that these high-pressure MH phases can exhibit distinct elastic, thermodynamic, and mechanical properties at relevant environments of their respective natural reservoirs. These results provide new insight into the determination of how much methane exists in MH reservoirs on Earth and on icy satellites elsewhere in the solar system and put constraints on the pressure and temperature conditions of their environment.
Phase diagram and tricritical behavior of an metamagnet in uniform and random fields
International Nuclear Information System (INIS)
Liang Yaqiu; Wei Guozhu; Xu Xiaojuan; Song Guoli
2010-01-01
A two-sublattice Ising metamagnet in both uniform and random fields is studied within the mean-field approach based on Bogoliubov's inequality for the Gibbs free energy. We show that the qualitative features of the phase diagrams are dependent on the parameters of the model and the uniform field values. The tricritical point and reentrant phenomenon can be observed on the phase diagram. The reentrance is due to the competition between uniform and random interactions.
Use of isoconcentrational phase diagrams for prediction of amorphization of binary systems
International Nuclear Information System (INIS)
Lazarev, A.I.; Belashchenko, D.K.
1992-01-01
Based on the application of isoconcentrational diagrams of phase equilibria of liquid with solid solutions of various crystal structures the thermodynamic method was considered for prediction of concentration ranges of amorphization in binary systems.To confirm the applicability of the thermodynamic criterion in practice caclulations of phase diagrams were accomplished for complex binary eutectic systems (Hf-Be, Zr-Be) with the known concentration ranges of amorphization
PHASE DIAGRAM OF GELATINE-POLYURONATE COLLOIDS: ITS APPLICATION FOR MICROENCAPSULATION AND NOT ONLY
Directory of Open Access Journals (Sweden)
Alexei Baerle
2016-06-01
Full Text Available Phase state and the charge of colloidal particles in the gelatine-polyuronate system were studied. A method for comparative evaluation of molecular weight of colloids by means of viscosimetric measurements and electrophoresis was developed. It is shown that the Diagram {Phase state = f (composition, pH} contains six well-defined regions. The diagram explains and predicts the behaviour of protein-polysaccharide colloids, which are included in beverages or forms the shells of oil-containing microcapsules.
The QCD Phase Diagram: Large Nc, Quarkyonic Matter and the Triple Point
International Nuclear Information System (INIS)
McLerran, L.
2010-01-01
I discuss the phase diagram of QCD in the large N c limit. Qarkyonic 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 Matter, Deconfined Matter and Quarkyonic Matter is shown to explain various behaviors of ratios of particle abundances seen in CERN fixed target experiments. (author)
International Nuclear Information System (INIS)
Khalik, M.S.; Peters, C.J.
2006-01-01
The increasing quantity of carbon dioxide (CO 2 ) in the atmosphere has caused widespread global concerns. Capturing CO 2 from its sources and stored it in the form of gas hydrates and application of CO 2 hydrates are among the proposed methods to overcome this problem. In order to make hydrate-based process more attractive, the use of cyclic ethers as promoters is suggested to reduce the required hydrate formation pressure and enhancing the corresponding kinetic rate. In the present work, tetrahydrofuran (THF) is chosen as a hydrate promoter, participating in forming hydrates and produces mixed hydrate together with CO 2 . The pressure and temperature ranges of hydrate stability region are carefully determined through phase equilibrium measurement of the ternary CO 2 , tetrahydrofuran (THF) and water systems. From the experimental results, it is confirmed that the presence of THF in CO 2 + water systems will extend the hydrate formation region to higher temperature at a constant pressure. The extension of the hydrate stability region is depended on the overall concentration of the ternary system. Moreover, four-phase equilibrium of H-Lw-Lv-V is observed in the system, which may be due to a liquid phase split. In the region where the four-phase equilibrium exists, the ternary system loses its concentration dependency of the hydrate equilibrium conditions. (Author)
Han, Xu; Liu, Yang; Critser, John K
2010-08-01
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. (c) 2010 Elsevier Inc. All rights reserved.
International Nuclear Information System (INIS)
Khalil, M.Y.; Nagy, M.E.; El-Sourougy, M.R.; Zaki, A.A.
1996-01-01
Hydration phases of cement determine the final properties of the product. Adding other components to the cement paste may alter the final phases formed and affect properties of the hardened products. In this work ordinary portland cement and/or blast furnace slag cement were hardened with low-or intermediate-level radioactive liquid wastes and different additives. Hydration phases were investigated using differential thermal, thermogravimetric, and X-ray diffraction techniques. Low-and intermediate-level liquid wastes were found not to affect the hydration phases of cement. The addition of inorganic exchangers and latex were found to affect the hydration properties of the cement waste system. This resulted in a reduction of compressive strength. On the contrary, addition of epoxy also affected the hydration causing increase in compressive strength. 10 figs., 2 tabs
Phase diagram of nuclear 'pasta' and its uncertainties in supernova cores
International Nuclear Information System (INIS)
Sonoda, Hidetaka; Watanabe, Gentaro; Sato, Katsuhiko; Yasuoka, Kenji; Ebisuzaki, Toshikazu
2008-01-01
We examine the model dependence of the phase diagram of inhomogeneous nulcear matter in supernova cores using the quantum molecular dynamics (QMD). Inhomogeneous matter includes crystallized matter with nonspherical nuclei--''pasta'' phases--and the liquid-gas phase-separating nuclear matter. Major differences between the phase diagrams of the QMD models can be explained by the energy of pure neutron matter at low densities and the saturation density of asymmetric nuclear matter. We show the density dependence of the symmetry energy is also useful to understand uncertainties of the phase diagram. We point out that, for typical nuclear models, the mass fraction of the pasta phases in the later stage of the collapsing cores is higher than 10-20%
Phase diagram of dilute nuclear matter: Unconventional pairing and the BCS-BEC crossover
Energy Technology Data Exchange (ETDEWEB)
Stein, Martin; Sedrakian, Armen [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik
2013-07-01
We report on a comprehensive study of the phase structure of cold, dilute nuclear matter featuring a {sup 3}S{sub 1}-{sup 3}D{sub 1} condensate at non-zero isospin asymmetry, within wide ranges of temperatures and densities. We find a rich phase diagram comprising three superfluid phases, namely a LOFF phase, the ordinary BCS phase, and a heterogeneous, phase-separated BCS phase, with associated crossovers from the latter two phases to a homogeneous or phase-separated Bose-Einstein condensate of deuterons. The phase diagram contains two tri-critical points (one a Lifshitz point), which may degenerate into a single tetra-critical point for some degree of isospin asymmetry.
Magnetic phase diagram of Ce2Fe17 under high pressures in high magnetic fields
International Nuclear Information System (INIS)
Ishikawa, Fumihiro; Goto, Tsuneaki; Fujii, Hironobu
2003-01-01
The magnetization of Ce 2 Fe 17 was precisely measured under high pressures up to 1.2 GPa in magnetic fields up to 18 T. The magnetic phase diagram in the B-T plane is determined at 0, 0.3, 0.4, 0.6, 0.9 and 1.2 GPa. At 0 GPa, five magnetic phases exist and the application of high pressure produces two additional magnetic phases. The shape of the phase diagram changes drastically with increasing pressure
Phase diagram and quench dynamics of the cluster-XY spin chain.
Montes, Sebastián; Hamma, Alioscia
2012-08-01
We study the complete phase space and the quench dynamics of an exactly solvable spin chain, the cluster-XY model. In this chain, the cluster term and the XY couplings compete to give a rich phase diagram. The phase diagram is studied by means of the quantum geometric tensor. We study the time evolution of the system after a critical quantum quench using the Loschmidt echo. The structure of the revivals after critical quantum quenches presents a nontrivial behavior depending on the phase of the initial state and the critical point.
DEFF Research Database (Denmark)
Eslamimanesh, Ali; Gharagheizi, Farhad; Mohammadi, Amir H.
2012-01-01
We, herein, present a statistical method for diagnostics of the outliers in phase equilibrium data (dissociation data) of simple clathrate hydrates. The applied algorithm is performed on the basis of the Leverage mathematical approach, in which the statistical Hat matrix, Williams Plot, and the r......We, herein, present a statistical method for diagnostics of the outliers in phase equilibrium data (dissociation data) of simple clathrate hydrates. The applied algorithm is performed on the basis of the Leverage mathematical approach, in which the statistical Hat matrix, Williams Plot...... in exponential form is used to represent/predict the hydrate dissociation pressures for three-phase equilibrium conditions (liquid water/ice–vapor-hydrate). The investigated hydrate formers are methane, ethane, propane, carbon dioxide, nitrogen, and hydrogen sulfide. It is interpreted from the obtained results...
The phase diagram of solid hydrogen at high pressure: A challenge for first principles calculations
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 equilibrium modeling of gas hydrate systems for CO2 capture
DEFF Research Database (Denmark)
Herslund, Peter Jørgensen; Thomsen, Kaj; Abildskov, Jens
2012-01-01
to form from vapor phases with initial mole fractions of CO2 at or above 0.15.The two models are validated against mixed hydrate equilibrium data found in literature. Both dissociation pressures and hydrate compositions are considered in the validation process.With the fitted parameters, Model I predicts...
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Azadi, Sam, E-mail: s.azadi@ucl.ac.uk [Departments of Physics and Astronomy, University College London, Thomas Young Center, London Centre for Nanotechnology, London WC1E 6BT (United Kingdom); Cohen, R. E. [Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution for Science, Washington, DC 20015 (United States); Department of Earth- and Environmental Sciences, Ludwig Maximilians Universität, Munich 80333 (Germany); Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)
2016-08-14
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 P2{sub 1}/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 P2{sub 1}/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.
Ferromagnetic quantum criticality: New aspects from the phase diagram of LaCrGe3
Taufour, Valentin; Kaluarachchi, Udhara S.; Bud'ko, Sergey L.; Canfield, Paul C.
2018-05-01
Recent theoretical and experimental studies have shown that ferromagnetic quantum criticality is always avoided in clean systems. Two possibilities have been identified. In the first scenario, the ferromagnetic transition becomes of the first order at a tricritical point before being suppressed. A wing structure phase diagram is observed indicating the possibility of a new type of quantum critical point under magnetic field. In a second scenario, a transition to a modulated magnetic phase occurs. Our recent studies on the compound LaCrGe3 illustrate a third scenario where not only a new magnetic phase occurs, but also a change of order of the transition at a tricritical point leading to a wing-structure phase diagram. Careful experimental study of the phase diagram near the tricritical point also illustrates new rules near this type of point.
The phase diagram of the Shastry-Sutherland antiferromagnet
International Nuclear Information System (INIS)
Zheng, W.; Oitmaa, J.; Hamer, C.J.
2002-01-01
Full text: The material SrCu 2 (BO 3 ) 2 , synthesised only a few years ago, appears to be an excellent realization of the Shastry-Sutherland model. The main physics of this model is a competition between Neel order and dimerization. Early studies suggested a single quantum phase transition separating these two phases, but recent studies suggest the presence of an intermediate phase. Various candidates for this intermediate phase have been proposed, including long-range helical order, and a plaquette-singlet phase. We use series expansion methods to argue against each of these, although our new extended results do support the existence of an intermediate phase of some kind. We propose a columnar dimer phase, as a possible candidate, and explore some of its properties
Phase diagram of Fe{sub 1-x}Co{sub x} ultrathin film
Energy Technology Data Exchange (ETDEWEB)
Fridman, Yu.A. [V.I. Vernadskiy Taurida National University, Vernadskiy Avenue 4, Simferopol, Crimea 95007 (Ukraine)], E-mail: frid@tnu.crimea.ua; Klevets, Ph.N.; Voytenko, A.P. [V.I. Vernadskiy Taurida National University, Vernadskiy Avenue 4, Simferopol, Crimea 95007 (Ukraine)
2008-12-15
Concentration-driven reorientation phase transitions in ultrathin magnetic films of FeCo alloy have been studied. It is established that, in addition to the easy-axis and easy-plane phases, a spatially inhomogeneous phase (domain structure), a canted phase, and also an 'in-plane easy-axis' phase can exist in the system. The realization of the last phase is associated with the competition between the single-ion anisotropy and the magnetoelastic interaction. The critical values of Co concentration corresponding to the phase transitions are evaluated, the types of phase transitions are determined, and the phase diagrams are constructed.
Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams
Schieber, Natalie P.; Dybeck, Eric C.; Shirts, Michael R.
2018-04-01
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of semiconductors. Predicting the most stable crystalline form at a given temperature and pressure requires determining the crystalline form with the lowest relative Gibbs free energy. Effective computational prediction of the most stable polymorph could save significant time and effort in the design of novel molecular crystalline solids or predict their behavior under new conditions. In this study, we introduce a new approach using multistate reweighting to address the problem of determining solid-solid phase diagrams and apply this approach to the phase diagram of solid benzene. For this approach, we perform sampling at a selection of temperature and pressure states in the region of interest. We use multistate reweighting methods to determine the reduced free energy differences between T and P states within a given polymorph and validate this phase diagram using several measures. The relative stability of the polymorphs at the sampled states can be successively interpolated from these points to create the phase diagram by combining these reduced free energy differences with a reference Gibbs free energy difference between polymorphs. The method also allows for straightforward estimation of uncertainties in the phase boundary. We also find that when properly implemented, multistate reweighting for phase diagram determination scales better with the size of the system than previously estimated.
Phase equilibrium measurements and the tuning behavior of new sII clathrate hydrates
Energy Technology Data Exchange (ETDEWEB)
Shin, Woongchul; Park, Seongmin; Ro, Hyeyoon; Koh, Dong-Yeun; Seol, Jiwoong [Department of Chemical and Biomolecular Engineering (BK21 Program), KAIST, Daejeon 305-701 (Korea, Republic of); Lee, Huen, E-mail: h_lee@kaist.ac.kr [Department of Chemical and Biomolecular Engineering (BK21 Program), KAIST, Daejeon 305-701 (Korea, Republic of); Graduate School of EEWS, KAIST, Daejeon 305-701 (Korea, Republic of)
2012-01-15
Graphical abstract: Pyrrolidine and piperidine act as sII clathrate hydrate formers under methane gas. Highlights: > New sII clathrate hydrate formers were proposed: pyrrolidine and piperidine. > Formation of gas hydrate with methane as help gas was confirmed. > NMR, Raman, and XRD patterns were analyzed to identify the hydrate structures. > We measured (L + H + V) phase equilibrium with proposed hydrate formers. > Tuning phenomena increase gas storage in (pyrrolidine + CH{sub 4}) clathrate hydrates. - Abstract: We suggest two types of new amine-type sII formers: pyrrolidine and piperidine. These guest compounds fail to form clathrate hydrate structures with host water, but instead have to combine with light gaseous guest molecules (methane) for enclathration. First, two binary clathrate hydrates of (pyrrolidine + methane) and (piperidine + methane) were synthesized at various amine concentrations. {sup 13}C NMR and Raman analysis were done to identify the clathrate hydrate structure and guest distribution over sII-S and sII-L cages. XRD was also used to find the exact structure and corresponding cell parameters. At a dilute pyrrolidine concentration of less than 5.56 mol%, the tuning phenomenon is observed such that methane molecules surprisingly occupy sII-L cages. At the critical guest concentration of about 0.1 mol%, the cage occupancy ratio reaches the maximum of approximately 0.5. At very dilute guest concentration below 0.1 mol%, the methane molecules fail to occupy large cages on account of their rarefied distribution in the network. Direct-release experiments were performed to determine the actual guest compositions in the clathrate hydrate phases. Finally, we measured the clathrate hydrate phase equilibria of (pyrrolidine + methane) and (piperidine + methane).
Phase equilibrium measurements and the tuning behavior of new sII clathrate hydrates
International Nuclear Information System (INIS)
Shin, Woongchul; Park, Seongmin; Ro, Hyeyoon; Koh, Dong-Yeun; Seol, Jiwoong; Lee, Huen
2012-01-01
Graphical abstract: Pyrrolidine and piperidine act as sII clathrate hydrate formers under methane gas. Highlights: → New sII clathrate hydrate formers were proposed: pyrrolidine and piperidine. → Formation of gas hydrate with methane as help gas was confirmed. → NMR, Raman, and XRD patterns were analyzed to identify the hydrate structures. → We measured (L + H + V) phase equilibrium with proposed hydrate formers. → Tuning phenomena increase gas storage in (pyrrolidine + CH 4 ) clathrate hydrates. - Abstract: We suggest two types of new amine-type sII formers: pyrrolidine and piperidine. These guest compounds fail to form clathrate hydrate structures with host water, but instead have to combine with light gaseous guest molecules (methane) for enclathration. First, two binary clathrate hydrates of (pyrrolidine + methane) and (piperidine + methane) were synthesized at various amine concentrations. 13 C NMR and Raman analysis were done to identify the clathrate hydrate structure and guest distribution over sII-S and sII-L cages. XRD was also used to find the exact structure and corresponding cell parameters. At a dilute pyrrolidine concentration of less than 5.56 mol%, the tuning phenomenon is observed such that methane molecules surprisingly occupy sII-L cages. At the critical guest concentration of about 0.1 mol%, the cage occupancy ratio reaches the maximum of approximately 0.5. At very dilute guest concentration below 0.1 mol%, the methane molecules fail to occupy large cages on account of their rarefied distribution in the network. Direct-release experiments were performed to determine the actual guest compositions in the clathrate hydrate phases. Finally, we measured the clathrate hydrate phase equilibria of (pyrrolidine + methane) and (piperidine + methane).
Energy Technology Data Exchange (ETDEWEB)
Gaillard, Yves [Mines-ParisTech., CEMEF, UMR CNRS 7635, 1 rue Claude Daunesse 06904 Sophia Antipolis cedex (France); Mija, Alice [University of Nice-Sophia Antipolis, Thermokinetic Group, Laboratory of Chemistry of Organic and Metallic Materials C.M.O.M., 06108 Nice Cedex 2 (France); Burr, Alain; Darque-Ceretti, Evelyne; Felder, Eric [Mines-ParisTech., CEMEF, UMR CNRS 7635, 1 rue Claude Daunesse 06904 Sophia Antipolis cedex (France); Sbirrazzuoli, Nicolas, E-mail: sbirrazz@unice.fr [University of Nice-Sophia Antipolis, Thermokinetic Group, Laboratory of Chemistry of Organic and Metallic Materials C.M.O.M., 06108 Nice Cedex 2 (France)
2011-07-10
Highlights: {yields} Blends of Rosin and beeswax are studied by DSC, XRD, and optical microscopy. {yields} The first phase diagram beeswax/rosin is established. {yields} Polymorphic transitions are identified and appear to be highly related to rosin content. - Abstract: Rosin and beeswax are two complex natural materials presenting numerous applications in paints, adhesives, varnishes or inks. Melted, they are particularly interesting for their adhesion properties. This paper establishes the first phase diagram beeswax/rosin blends. A systematic approach using X-ray diffraction (XRD), differential scanning calorimetry (DSC) and polarised optical microscopy (POM) has been performed in order to describe the crystallographic structure and the thermal properties of two materials, beeswax and rosin, and their blends. Indeed, melting, softening and crystallisation temperatures, polymorphic transitions but also crystalline index has been investigated. The resulting phase diagram reveals a complex behaviour in terms of phase transformation and time-dependent phenomenon mainly representative of the complex composition of beeswax.
Sutter, Eli; Sutter, Peter
2008-02-01
We use transmission electron microscopy observations to establish the parts of the phase diagram of nanometer sized Au-Ge alloy drops at the tips of Ge nanowires (NWs) that determine their temperature-dependent equilibrium composition and, hence, their exchange of semiconductor material with the NWs. We find that the phase diagram of the nanoscale drop deviates significantly from that of the bulk alloy, which explains discrepancies between actual growth results and predictions on the basis of the bulk-phase equilibria. Our findings provide the basis for tailoring vapor-liquid-solid growth to achieve complex one-dimensional materials geometries.
From MIPS to Vicsek: A comprehensive phase diagram for self-propelled rods
Shi, Xiaqing
Self-propelled rods interacting by volume exclusion is one of the simplest active matter systems. Despite years of effort, no comprehensive picture of their phase diagram is available. Furthermore, results on explicit rods are so far largely disconnected from those obtained on the relatively better understood cases of motility induced phase separation (MIPS) of (usually) isotropic active particles, and from our current knowledge of Vicsek-style aligning point particles. In this talk, I will present a complete phase diagram of a generic model of self-propelled rods and show how it is connected to both MIPS and Vicsek worlds.
Conductivity, calorimetry and phase diagram of the NaHSO4–KHSO4 system
DEFF Research Database (Denmark)
Hind, Hamma-Cugny; Rasmussen, Søren Birk; Rogez, J.
2006-01-01
to polynomials of the form κ(X)=A(X)+B(X)(T-Tm)+C(X)(T-Tm)2, where Tm is the intermediate temperature of the measured temperature range and X, the mole fraction of KHSO4. The possible role of this binary system as a catalyst solvent is also discussed. (C) 2005 Elsevier B.V. All rights reserved.......Physico-chemical properties of the binary system NaHSO4-KHSO4 were studied by calorimetry and conductivity, The enthalpy of mixing has been measured at 505 K in the full composition range and the phase diagram calculated. The phase diagram has also been constructed from phase transition...
The phase diagram of scalar field theory on the fuzzy disc
Energy Technology Data Exchange (ETDEWEB)
Rea, Simone; Sämann, Christian [Maxwell Institute for Mathematical Sciences, Department of Mathematics,Heriot-Watt University,Colin Maclaurin Building, Riccarton, Edinburgh EH14 4AS (United Kingdom)
2015-11-17
Using a recently developed bootstrapping method, we compute the phase diagram of scalar field theory on the fuzzy disc with quartic even potential. We find three distinct phases with second and third order phase transitions between them. In particular, we find that the second order phase transition happens approximately at a fixed ratio of the two coupling constants defining the potential. We compute this ratio analytically in the limit of large coupling constants. Our results qualitatively agree with previously obtained numerical results.
Phase diagram as a function of temperature and magnetic field for magnetic semiconductors
Gonzalez, I.; Castro, J.; Baldomir, D.
2002-01-01
Using an extension of the Nagaev model of phase separation (E.L. Nagaev, and A.I. Podel'shchikov, Sov. Phys. JETP, 71 (1990) 1108), we calculate the phase diagram for degenerate antiferromagnetic semiconductors in the T-H plane for different current carrier densities. Both, wide-band semiconductors and 'double-exchange' materials, are investigated.
Phase diagram as a function of temperature and magnetic field for magnetic semiconductors
González, I.; Castro, J.; Baldomir, D.
2002-10-01
Using an extension of the Nagaev model of phase separation [E. L. Nagaev and A. I. Podel'shchikov, Sov. Phys. JETP, 71, 1108 (1990)] we calculate the phase diagram for degenerate antiferromagnetic semiconductors in the T-H plane for different current carrier densities. Both wide-band semiconductors and double-exchange materials are investigated.
Phase diagram of the Hubbard model with arbitrary band filling: renormalization group approach
International Nuclear Information System (INIS)
Cannas, Sergio A.; Cordoba Univ. Nacional; Tsallis, Constantino.
1991-01-01
The finite temperature phase diagram of the Hubbard model in d = 2 and d = 3 is calculated for arbitrary values of the parameter U/t and chemical potential μ using a quantum real space renormalization group. Evidence for a ferromagnetic phase at low temperatures is presented. (author). 15 refs., 5 figs
Energy Technology Data Exchange (ETDEWEB)
Michalis, Vasileios K.; Costandy, Joseph; Economou, Ioannis G., E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A and M University at Qatar, P.O. Box 23847, Doha (Qatar); Tsimpanogiannis, Ioannis N.; Stubos, Athanassios K. [Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” Aghia Paraskevi, Attiki GR-15310 (Greece)
2015-01-28
The direct phase coexistence method is used for the determination of the three-phase coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried out in the isothermal–isobaric ensemble in order to determine the coexistence temperature (T{sub 3}) at four different pressures, namely, 40, 100, 400, and 600 bar. Methane bubble formation that results in supersaturation of water with methane is generally avoided. The observed stochasticity of the hydrate growth and dissociation processes, which can be misleading in the determination of T{sub 3}, is treated with long simulations in the range of 1000–4000 ns and a relatively large number of independent runs. Statistical averaging of 25 runs per pressure results in T{sub 3} predictions that are found to deviate systematically by approximately 3.5 K from the experimental values. This is in good agreement with the deviation of 3.15 K between the prediction of TIP4P/Ice water force field used and the experimental melting temperature of ice Ih. The current results offer the most consistent and accurate predictions from MD simulation for the determination of T{sub 3} of methane hydrates. Methane solubility values are also calculated at the predicted equilibrium conditions and are found in good agreement with continuum-scale models.
Phase equilibria and thermodynamic modeling of ethane and propane hydrates in porous silica gels.
Seo, Yongwon; Lee, Seungmin; Cha, Inuk; Lee, Ju Dong; Lee, Huen
2009-04-23
In the present study, we examined the active role of porous silica gels when used as natural gas storage and transportation media. We adopted the dispersed water in silica gel pores to substantially enhance active surface for contacting and encaging gas molecules. We measured the three-phase hydrate (H)-water-rich liquid (L(W))-vapor (V) equilibria of C(2)H(6) and C(3)H(8) hydrates in 6.0, 15.0, 30.0, and 100.0 nm silica gel pores to investigate the effect of geometrical constraints on gas hydrate phase equilibria. At specified temperatures, the hydrate stability region is shifted to a higher pressure region depending on pore size when compared with those of bulk hydrates. Through application of the Gibbs-Thomson relationship to the experimental data, we determined the values for the C(2)H(6) hydrate-water and C(3)H(8) hydrate-water interfacial tensions to be 39 +/- 2 and 45 +/- 1 mJ/m(2), respectively. By using these values, the calculation values were in good agreement with the experimental ones. The overall results given in this study could also be quite useful in various fields, such as exploitation of natural gas hydrate in marine sediments and sequestration of carbon dioxide into the deep ocean.
Phase diagram of power law and Lennard-Jones systems: Crystal phases
International Nuclear Information System (INIS)
Travesset, Alex
2014-01-01
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
The phase diagrams of a ferromagnetic thin film in a random magnetic field
Energy Technology Data Exchange (ETDEWEB)
Zaim, N.; Zaim, A., E-mail: ah_zaim@yahoo.fr; Kerouad, M., E-mail: m.kerouad@fs-umi.ac.ma
2016-10-07
In this paper, the magnetic properties and the phase diagrams of a ferromagnetic thin film with a thickness N in a random magnetic field (RMF) are investigated by using the Monte Carlo simulation technique based on the Metropolis algorithm. The effects of the RMF and the surface exchange interaction on the critical behavior are studied. A variety of multicritical points such as tricritical points, isolated critical points, and triple points are obtained. It is also found that the double reentrant phenomenon can appear for appropriate values of the system parameters. - Highlights: • Phase diagrams of a ferromagnetic thin film are examined by the Monte Carlo simulation. • The effect of the random magnetic field on the magnetic properties is studied. • Different types of the phase diagrams are obtained. • The dependence of the magnetization and susceptibility on the temperature are investigated.
Color superconductivity: Phase diagrams and Goldstone bosons in the color-flavor locked phase
International Nuclear Information System (INIS)
Kleinhaus, Verena
2009-01-01
The phase diagram of strongly interacting matter is studied with great experimental and theoretical effort and is one of the most fascinating research areas in modern particle physics. It is believed that color superconducting phases, in which quarks form Cooper pairs, appear at very high densities and low temperatures. Such phases could appear in the cores of neutron stars. In this work color superconducting phases are studied within the Nambu-Jona-Lasinio model. First of all, the phase diagram of neutral matter in beta equilibrium is calculated for two different diquark couplings. To this end, we determine the dynamical quark masses self-consistently together with the order parameters of color superconductivity. The interplay between neutrality and quark masses results in an interesting phase structure, in particular for the smaller diquark coupling. In the following, we additionally include a conserved lepton number to map the situation in the first few seconds of the evolution of a protoneutron star when neutrinos are trapped. This has a huge influence on the phase structure and favors the 2SC phase compared to the CFL phase. In the second part of this work we concentrate on the CFL phase which is characterized by a special symmetry breaking pattern. The properties of the resulting nine pseudoscalar Goldstone bosons (GB) are studied by solving the Bethe-Salpeter equation for quark-quark scattering. The GB are the lowest-lying excitations in the CFL phase and therefore play an important role for the thermodynamics of the system. The properties of the GB can also be described by the low-energy effective theory (LEET) for the CFL phase. There the respective low-energy constants are derived for asymptotically high densities where the strong force is weak and can be treated perturbatively. Our aim is the comparison of our results with these predictions, on the one hand to check our model in the weak-coupling limit and on the other hand to derive information about
Color superconductivity. Phase diagrams and Goldstone bosons in the color-flavor locked phase
Energy Technology Data Exchange (ETDEWEB)
Kleinhaus, Verena
2009-04-29
The phase diagram of strongly interacting matter is studied with great experimental and theoretical effort and is one of the most fascinating research areas in modern particle physics. It is believed that color superconducting phases, in which quarks form Cooper pairs, appear at very high densities and low temperatures. Such phases could appear in the cores of neutron stars. In this work color superconducting phases are studied within the Nambu-Jona-Lasinio model. First of all, the phase diagram of neutral matter in beta equilibrium is calculated for two different diquark couplings. To this end, we determine the dynamical quark masses self-consistently together with the order parameters of color superconductivity. The interplay between neutrality and quark masses results in an interesting phase structure, in particular for the smaller diquark coupling. In the following, we additionally include a conserved lepton number to map the situation in the first few seconds of the evolution of a protoneutron star when neutrinos are trapped. This has a huge influence on the phase structure and favors the 2SC phase compared to the CFL phase. In the second part of this work we concentrate on the CFL phase which is characterized by a special symmetry breaking pattern. The properties of the resulting nine pseudoscalar Goldstone bosons (GB) are studied by solving the Bethe-Salpeter equation for quark-quark scattering. The GB are the lowest-lying excitations in the CFL phase and therefore play an important role for the thermodynamics of the system. The properties of the GB can also be described by the low-energy effective theory (LEET) for the CFL phase. There the respective low-energy constants are derived for asymptotically high densities where the strong force is weak and can be treated perturbatively. Our aim is the comparison of our results with these predictions, on the one hand to check our model in the weak-coupling limit and on the other hand to derive information about
Automated discovery and construction of surface phase diagrams using machine learning
International Nuclear Information System (INIS)
Ulissi, Zachary W.; Singh, Aayush R.; Tsai, Charlie
2016-01-01
Surface phase diagrams are necessary for understanding surface chemistry in electrochemical catalysis, where a range of adsorbates and coverages exist at varying applied potentials. These diagrams are typically constructed using intuition, which risks missing complex coverages and configurations at potentials of interest. More accurate cluster expansion methods are often difficult to implement quickly for new surfaces. We adopt a machine learning approach to rectify both issues. Using a Gaussian process regression model, the free energy of all possible adsorbate coverages for surfaces is predicted for a finite number of adsorption sites. Our result demonstrates a rational, simple, and systematic approach for generating accurate free-energy diagrams with reduced computational resources. Finally, the Pourbaix diagram for the IrO_2(110) surface (with nine coverages from fully hydrogenated to fully oxygenated surfaces) is reconstructed using just 20 electronic structure relaxations, compared to approximately 90 using typical search methods. Similar efficiency is demonstrated for the MoS_2 surface.
Wetting phase diagrams of polyacid brush with a triple point.
Mercurieva, A.A.; Iakovlev, P.A.; Zhulina, E.B.; Birshtein, T.M.; Leermakers, F.A.M.
2006-01-01
The (pre)wetting behavior of an annealed polyelectrolyte (PE) brush by an electrolyte solution that is strongly segregated from an apolar phase is analyzed. In this complex interface, there are interactions on various length scales. There are short-range interactions with the (uncharged) surface,
Experimental study of the Ag-Sn-In phase diagram
International Nuclear Information System (INIS)
Vassilev, Gueorgui P.; Dobrev, Evgueni S.; Tedenac, Jean-Claude
2005-01-01
Combined metallographic, differential scanning calorimetry, X-ray and scanning electron microscopy studies have been performed using 27 ternary alloys. The microhardness of the α(Ag), ε(Ag 3 Sn) and ζ(Ag 4 Sn,Ag 3 In) phases has been measured. The ternary extension of the phase φ(Ag x In y Sn z , where x ∼ 0.36, y ∼ 0.61, z ∼ 0.03) has been revealed in some specimens, although the binary compound (AgIn 2 ) melts at 166 deg. C. This finding is attributed to the limited cooling rate. The solubility ranges of the solid solution and the intermetallic phases have been determined. The tin and the indium show approximately equal mutual solubility (around 2 at.%) in the ternary extensions of their Ag-Sn or Ag-In phases. The experimental data have been compared with a calculated isothermal section at 280 deg. C and with a vertical section at 2.5 at.% Ag. The thermal analyses have confirmed, in general, the temperatures of the invariant reactions in the Ag-Sn-In system as calculated by literature data
Analytical phase diagrams for colloids and non-adsorbing polymer
Fleer, G.J.; Tuinier, R.
2008-01-01
We review the free-volume theory (FVT) of Lekkerkerker et al. [Europhys. Lett. 20 (1992) 5591 for the phase behavior of colloids in the presence of non-adsorbing polymer and we extend this theory in several aspects: (i) We take the solvent into account as a separate component and show that the
The phase diagram of annealed Ge(111)/Ga
DEFF Research Database (Denmark)
Molinàs-Mata, P.; Böhringer, M.; Artacho, E.
1995-01-01
A study of the annealed phases of Ge(111)/Ga for coverages above 0.05 ML is presented. The surfaces are investigated by low-energy electron diffraction, scanning tunneling microscopy, and partly by photoemission and surface X-ray diffraction using synchrotron radiation. For Ga coverages beyond 0....
High-pressure phase transition and phase diagram of gallium arsenide
Besson, J. M.; Itié, J. P.; Polian, A.; Weill, G.; Mansot, J. L.; Gonzalez, J.
1991-09-01
Under hydrostatic pressure, cubic GaAs-I undergoes phase transitions to at least two orthorhombic structures. The initial phase transition to GaAs-II has been investigated by optical-transmittance measurements, Raman scattering, and x-ray absorption. The structure of pressurized samples, which are retrieved at ambient, has been studied by x-ray diffraction and high-resolution diffraction microscopy. Various criteria that define the domain of stability of GaAs-I are examined, such as the occurrence of crystalline defects, the local variation in atomic coordination number, or the actual change in crystal structure. These are shown not to occur at the same pressure at 300 K, the latter being observable only several GPa above the actual thermodynamic instability pressure of GaAs-I. Comparison of the evolution of these parameters on increasing and decreasing pressure locates the thermodynamic transition region GaAs-I-->GaAs-II at 12+/-1.5 GPa and at 300 K that is lower than generally reported. The use of thermodynamic relations around the triple point, and of regularities in the properties of isoelectronic and isostructural III-V compounds, yields a phase diagram for GaAs which is consistent with this value.
T-p phase diagrams and the barocaloric effect in materials with successive phase transitions
Gorev, M. V.; Bogdanov, E. V.; Flerov, I. N.
2017-09-01
An analysis of the extensive and intensive barocaloric effect (BCE) at successive structural phase transitions in some complex fluorides and oxyfluorides was performed. The high sensitivity of these compounds to a change in the chemical pressure allows one to vary the succession and parameters of the transformations (temperature, entropy, baric coefficient) over a wide range and obtain optimal values of the BCE. A comparison of different types of schematic T-p phase diagrams with the complicated T( p) dependences observed experimentally shows that in some ranges of temperature and pressure the BCE in compounds undergoing successive transformations can be increased due to a summation of caloric effects associated with distinct phase transitions. The maximum values of the extensive and intensive BCE in complex fluorides and oxyfluorides can be realized at rather low pressure (0.1-0.3 GPa). In a narrow temperature range around the triple points conversion from conventional BCE to inverse BCE is observed, which is followed by a gigantic change of both \\vertΔ S_BCE\\vert and \\vertΔ T_AD\\vert .
Phase diagram of a symmetric electron–hole bilayer system: a variational Monte Carlo study
Sharma, Rajesh O.; Saini, L. K.; Prasad Bahuguna, Bhagwati
2018-05-01
We study the phase diagram of a symmetric electron–hole bilayer system at absolute zero temperature and in zero magnetic field within the quantum Monte Carlo approach. In particular, we conduct variational Monte Carlo simulations for various phases, i.e. the paramagnetic fluid phase, the ferromagnetic fluid phase, the anti-ferromagnetic Wigner crystal phase, the ferromagnetic Wigner crystal phase and the excitonic phase, to estimate the ground-state energy at different values of in-layer density and inter-layer spacing. Slater–Jastrow style trial wave functions, with single-particle orbitals appropriate for different phases, are used to construct the phase diagram in the (r s , d) plane by finding the relative stability of trial wave functions. At very small layer separations, we find that the fluid phases are stable, with the paramagnetic fluid phase being particularly stable at and the ferromagnetic fluid phase being particularly stable at . As the layer spacing increases, we first find that there is a phase transition from the ferromagnetic fluid phase to the ferromagnetic Wigner crystal phase when d reaches 0.4 a.u. at r s = 20, and before there is a return to the ferromagnetic fluid phase when d approaches 1 a.u. However, for r s Wigner crystal is stable over the considered range of r s and d. We also find that as r s increases, the critical layer separations for Wigner crystallization increase.
Phase diagram of two-component bosons on an optical lattice
International Nuclear Information System (INIS)
Altman, Ehud; Hofstetter, Walter; Demler, Eugene; Lukin, Mikhail D
2003-01-01
We present a theoretical analysis of the phase diagram of two-component bosons on an optical lattice. A new formalism is developed which treats the effective spin interactions in the Mott and superfluid phases on the same footing. Using this new approach we chart the phase boundaries of the broken spin symmetry states up to the Mott to superfluid transition and beyond. Near the transition point, the magnitude of spin exchange can be very large, which facilitates the experimental realization of spin-ordered states. We find that spin and quantum fluctuations have a dramatic effect on the transition, making it first order in extended regions of the phase diagram. When each species is at integer filling, an additional phase transition may occur, from a spin-ordered insulator to a Mott insulator with no broken symmetries. We determine the phase boundaries in this regime and show that this is essentially a Mott transition in the spin sector
Groundstate fidelity phase diagram of the fully anisotropic two-leg spin-½ XXZ ladder
Li, Sheng-Hao; Shi, Qian-Qian; Batchelor, Murray T.; Zhou, Huan-Qiang
2017-11-01
The fully anisotropic two-leg spin-\\tfrac{1}{2} XXZ ladder model is studied in terms of an algorithm based on the tensor network (TN) representation of quantum many-body states as an adaptation of projected entangled pair states to the geometry of translationally invariant infinite-size quantum spin ladders. The TN algorithm provides an effective method to generate the groundstate wave function, which allows computation of the groundstate fidelity per lattice site, a universal marker to detect phase transitions in quantum many-body systems. The groundstate fidelity is used in conjunction with local order and string order parameters to systematically map out the groundstate phase diagram of the ladder model. The phase diagram exhibits a rich diversity of quantum phases. These are the ferromagnetic, stripe ferromagnetic, rung singlet, rung triplet, Néel, stripe Néel and Haldane phases, along with the two XY phases XY1 and XY2.
Phase diagrams for systems Cu2S-AIIS (AII=Mg, Ca, Sr, Ba)
International Nuclear Information System (INIS)
Andreev, O.V.; Sikerina, N.V.; Solov'eva, A.V.
2005-01-01
By the methods of physicochemical analysis phase diagrams of Cu 2 S-A II S (A II =Mg, Ca, Sr, Ba) systems are studied. The system Cu 2 S-SrS is of eutectic type with eutectic coordinates 1095 K and 21.5 mol.% of SrS. Solubility of SrS in Cu 2 S is 2 mol.% at 1095 K. Regularities of phase diagram changes of Cu 2 S-A II S (A II =Mg, Ca, Sr, Ba) system are determined. Thermodynamic analysis is done [ru
Regularization dependence on phase diagram in Nambu–Jona-Lasinio model
International Nuclear Information System (INIS)
Kohyama, H.; Kimura, D.; Inagaki, T.
2015-01-01
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
Multicritical phase diagrams of the antiferromagnetic spin-3/2 Blume-Capel model
Energy Technology Data Exchange (ETDEWEB)
Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)]. E-mail: keskin@erciyes.edu.tr; Ali Pinar, M. [Institute of Science, Erciyes University, 38039 Kayseri (Turkey); Erdinc, Ahmet [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2006-04-24
The antiferromagnetic spin-3/2 Blume-Capel model in an external magnetic field is investigated, and the phase diagrams are obtained in detail by using the cluster variation method. The model exhibits distinct critical regions, including the first-order, second-order and special points: two double critical points, a critical end point, a tricritical point and a zero-temperature critical point. The new phase diagram topology is also found that was not obtained previously. Comparison of the results with those of other studies on this, and closely related systems, is made.
Multicritical phase diagrams of the antiferromagnetic spin-3/2 Blume-Capel model
International Nuclear Information System (INIS)
Keskin, Mustafa; Ali Pinar, M.; Erdinc, Ahmet; Canko, Osman
2006-01-01
The antiferromagnetic spin-3/2 Blume-Capel model in an external magnetic field is investigated, and the phase diagrams are obtained in detail by using the cluster variation method. The model exhibits distinct critical regions, including the first-order, second-order and special points: two double critical points, a critical end point, a tricritical point and a zero-temperature critical point. The new phase diagram topology is also found that was not obtained previously. Comparison of the results with those of other studies on this, and closely related systems, is made
First-Order Transitions and the Magnetic Phase Diagram of CeSb
DEFF Research Database (Denmark)
Lebech, Bente; Clausen, Kurt Nørgaard; Vogt, O.
1980-01-01
might exist in the magnetic phase diagram of CeSb at 16K for a field of approximately 0.3 T. The present study concludes that the transitions from the paramagnetic to the magnetically ordered states are of first order for fields below 0.8 T. Within the experimental accuracy no change has been observed......The high-temperature (14-17K) low-magnetic field (0-0.8 T) region of the phase diagram of the anomalous antiferromagnet CeSb has been reinvestigated by neutron diffraction in an attempt to locate a possible tricritical point. Previous neutron diffraction studies indicated that a tricritical point...
HgTe-CdTe phase diagrams calculation by RAS model
International Nuclear Information System (INIS)
Hady, A.A.A.
1986-11-01
The model of Regular Associated Solutions (RAS) for binary solution, which extended onto the ternary solution was used for Mercury-Cadnium-Tellurim phase diagrams calculations. The function of dissociation parameters is used here as a function of temperature and it is independent of composition. The ratio of mole fractions has a weak dependence on temperature and is not neglected. The calculated liquidus binary temperature and the experimental one are so fitted to give the best values of parameters used to calculate the HgTe-CdTe phase diagrams. (author)
Universal phase diagram for high-piezoelectric perovskite systems
Cox, D.E.; Noheda, B.; Shirane, G.; Uesu, Y.; Fujishiro, K.; Yamada, Y.
2001-01-01
Strong piezoelectricity in perovskite-type PbZn1-xTixO3 (PZT) and Pb(Zn1/3Nb2/3)O3–PbTiO3 (PZN–PT) systems is generally associated with the existence of a morphotropic phase boundary (MPB) separating regions with rhombohedral and tetragonal symmetry. An x-ray study of PZN–9% PT has revealed the
Thermodynamic calculations in the system CH4-H2O and methane hydrate phase equilibria
Circone, S.; Kirby, S.H.; Stern, L.A.
2006-01-01
Using the Gibbs function of reaction, equilibrium pressure, temperature conditions for the formation of methane clathrate hydrate have been calculated from the thermodynamic properties of phases in the system CH4-H 2O. The thermodynamic model accurately reproduces the published phase-equilibria data to within ??2 K of the observed equilibrium boundaries in the range 0.08-117 MPa and 190-307 K. The model also provides an estimate of the third-law entropy of methane hydrate at 273.15 K, 0.1 MPa of 56.2 J mol-1 K-1 for 1/n CH4??H 2O, where n is the hydrate number. Agreement between the calculated and published phase-equilibria data is optimized when the hydrate composition is fixed and independent of the pressure and temperature for the conditions modeled. ?? 2006 American Chemical Society.
Hydration, phase separation and nonlinear rheology of temperature-sensitive water-soluble polymers
Energy Technology Data Exchange (ETDEWEB)
Tanaka, Fumihiko; Koga, Tsuyoshi [Department of Polymer Chemistry, Graduate School of Engineering, Kyoto University, Kyoto 615-8510 (Japan); Kaneda, Isamu [Department of Food Science, Rakuno Gakuen University, Ebetsu, Hokkaido 069-8501 (Japan); Winnik, Francoise M, E-mail: ftanaka@phys.polym.kyoto-u.ac.jp [Department of Chemistry and Faculty of Pharmacy, University of Montreal, Montreal, H3C 3J7 (Canada)
2011-07-20
The collapse of a poly(N-isopropylacrylamide) (PNIPAM) chain upon heating and the phase diagrams of aqueous PNIPAM solutions with a very flat lower critical solution temperature (LCST) phase separation line are theoretically studied on the basis of cooperative dehydration (simultaneous dissociation of bound water molecules in a group of correlated sequence), and compared with the experimental observation of temperature-induced coil-globule transition by light scattering methods. The transition becomes sharper with the cooperativity parameter {sigma} of hydration. The reentrant coil-globule-coil transition and cononsolvency in a mixed solvent of water and methanol are also studied from the viewpoint of competitive hydrogen bonds between polymer-water and polymer-methanol. The downward shift of the cloud-point curves (LCST cononsolvency) with the mol fraction of methanol due to the competition is calculated and compared with the experimental data. Aqueous solutions of hydrophobically modified PNIPAM carrying short alkyl chains at both chain ends (telechelic PNIPAM) are theoretically and experimentally studied. The LCST of these solutions is found to shift downward along the sol-gel transition curve as a result of end-chain association (association-induced phase separation), and separate from the coil-globule transition line. Associated structures in the solution, such as flower micelles, mesoglobules, and higher fractal assembly, are studied by ultra small-angle neutron scattering with theoretical modeling of the scattering function. Dynamic-mechanical modulus, nonlinear stationary viscosity, and stress build-up in start-up shear flows of the associated networks are studied on the basis of the affine and non-affine transient network theory. The molecular conditions for thickening, strain hardening, and stress overshoot are found in terms of the nonlinear amplitude A of the chain tension and the tension-dissociation coupling constant g.
Magnetic phase diagram of UNi2Si2 under magnetic field and high-pressure
International Nuclear Information System (INIS)
Honda, F.; Oomi, G.; Svoboda, P.; Syshchenko, A.; Sechovsky, V.; Khmelevski, S.; Divis, M.; Andreev, A.V.; Takeshita, N.; Mori, N.; Menovsky, A.A.
2001-01-01
Measurements of electrical resistance under high pressure and neutron diffraction in high-magnetic field of single crystalline UNi 2 Si 2 have been performed. We have found the analogy between the p-T and B-T magnetic phase diagrams. It is also found that the propagation vector q Z of incommensurate antiferromagnetic phase decreases with increasing magnetic field. A new pronounced pressure-induced incommensurate-commensurate magnetic phase transition has been detected
Oxidation phase growth diagram of vanadium oxides film fabricated by rapid thermal annealing
Institute of Scientific and Technical Information of China (English)
Tamura KOZO; Zheng-cao LI; Yu-quan WANG; Jie NI; Yin HU; Zheng-jun ZHANG
2009-01-01
Thermal evaporation deposited vanadium oxide films were annealed in air by rapid thermal annealing (RTP). By adjusting the annealing temperature and time, a series of vanadium oxide films with various oxidation phases and surface morphologies were fabricated, and an oxidation phase growth diagram was established. It was observed that different oxidation phases appear at a limited and continuous annealing condition range, and the morphologic changes are related to the oxidation process.
Phase diagram of a polarized Fermi gas across a Feshbach resonance in a potential trap
International Nuclear Information System (INIS)
Yi, W.; Duan, L.-M.
2006-01-01
We map out the detailed phase diagram of a trapped ultracold Fermi gas with population imbalance across a wide Feshbach resonance. We show that under the local density approximation, the properties of the atoms in any (anisotropic) harmonic traps are universally characterized by three dimensionless parameters: the normalized temperature, the dimensionless interaction strength, and the population imbalance. We then discuss the possible quantum phases in the trap, and quantitatively characterize their phase boundaries in various typical parameter regions
Water Phase Diagram Is Significantly Altered by Imidazolium Ionic Liquid
DEFF Research Database (Denmark)
Chaban, V. V.; Prezhdo, O. V.
2014-01-01
We report unusually large changes in the boiling temperature, saturated vapor pressure, and structure of the liquid-vapor interface for a range of 1-butyl-3-methyl tetrafluoroborate, [C4C1IM][BF4]-water mixtures. Even modest molar fractions of [C4C1IM][BF4] significantly affect the phase behavior...... of water, as represented, for instance, by strong negative deviations from Raoult's law, extending far beyond the standard descriptions. The investigation was carried out using classical molecular dynamics employing a specifically refined force field. The changes in the liquid-vapor interface and saturated...
Phase diagrams from ab-initio calculations: Re-W and Fe-B
Energy Technology Data Exchange (ETDEWEB)
Hammerschmidt, Thomas; Bialon, Arthur; Palumbo, Mauro; Fries, Suzana G.; Drautz, Ralf [ICAMS, Ruhr-Universitaet Bochum (Germany)
2011-07-01
The CALPHAD (CaLculation of Phase Diagrams) method relies on Gibbs energy databases and is of limited predictive power in cases where only limited experimental data is available for constructing the Gibbs energy databases. This is problematic for, e.g., the calculation of the phase transformation kinetics within phase field simulations that not only require the thermodynamic equilibrium data but also information on metastable phases. Such information is difficult to obtain directly from experiment but ab-initio calculations may supplement experimental databases as they comprise metastable phases and arbitrary chemical compositions. We present simulations for two prototypical systems: Re-W and Fe-B. For both systems we calculate the heat of formation for an extensive set of structures using ab-initio calculations and employ the total energies in CALPHAD in order to determine the corresponding phase diagrams. We account for the configurational entropy within the Bragg-Williams approximation and neglect the phenomenological excess-term that is commonly used in CALPHAD as well as the contribution of phonons and electronic excitations to the free energy. According to our calculations the complex intermetallic phases in Re-W are stabilized by the configurational entropy. For Fe-B, we calculate metastable and stable phase diagrams including recently predicted new stable phases.
International Nuclear Information System (INIS)
Widom, Mike; Al-Lehyani, Ibrahim; Moriarty, John A.
2000-01-01
Modeling structural and mechanical properties of intermetallic compounds and alloys requires detailed knowledge of their interatomic interactions. The first two papers of this series [Phys. Rev. B 56, 7905 (1997); 58, 8967 (1998)] derived first-principles interatomic potentials for transition-metal (TM) aluminides using generalized pseudopotential theory (GPT). Those papers focused on binary alloys of aluminum with first-row transition metals and assessed the ability of GPT potentials to reproduce and elucidate the alloy phase diagrams of Al-Co and Al-Ni. This paper addresses the phase diagrams of the binary alloy Al-Cu and the ternary systems Al-Co-Cu and Al-Co-Ni, using GPT pair potentials calculated in the limit of vanishing transition-metal concentration. Despite this highly simplifying approximation, we find rough agreement with the known low-temperature phase diagrams, up to 50% total TM concentration provided the Co fraction is below 25%. Full composition-dependent potentials and many-body interactions would be required to correct deficiencies at higher Co concentration. Outside this troublesome region, the experimentally determined stable and metastable phases all lie on or near the convex hull of a scatter plot of energy versus composition. We verify, qualitatively, reported solubility ranges extending binary alloys into the ternary diagram in both Al-Co-Cu and Al-Co-Ni. Finally, we reproduce previously conjectured transition-metal positions in the decagonal quasicrystal phase. (c) 2000 The American Physical Society
Widom, Mike; Al-Lehyani, Ibrahim; Moriarty, John A.
2000-08-01
Modeling structural and mechanical properties of intermetallic compounds and alloys requires detailed knowledge of their interatomic interactions. The first two papers of this series [Phys. Rev. B 56, 7905 (1997); 58, 8967 (1998)] derived first-principles interatomic potentials for transition-metal (TM) aluminides using generalized pseudopotential theory (GPT). Those papers focused on binary alloys of aluminum with first-row transition metals and assessed the ability of GPT potentials to reproduce and elucidate the alloy phase diagrams of Al-Co and Al-Ni. This paper addresses the phase diagrams of the binary alloy Al-Cu and the ternary systems Al-Co-Cu and Al-Co-Ni, using GPT pair potentials calculated in the limit of vanishing transition-metal concentration. Despite this highly simplifying approximation, we find rough agreement with the known low-temperature phase diagrams, up to 50% total TM concentration provided the Co fraction is below 25%. Full composition-dependent potentials and many-body interactions would be required to correct deficiencies at higher Co concentration. Outside this troublesome region, the experimentally determined stable and metastable phases all lie on or near the convex hull of a scatter plot of energy versus composition. We verify, qualitatively, reported solubility ranges extending binary alloys into the ternary diagram in both Al-Co-Cu and Al-Co-Ni. Finally, we reproduce previously conjectured transition-metal positions in the decagonal quasicrystal phase.
Stability conditions and phase diagrams for two-component Fermi gases with population imbalance
International Nuclear Information System (INIS)
Chen Qijin; He Yan; Chien, C.-C.; Levin, K.
2006-01-01
Superfluidity in atomic Fermi gases with population imbalance has recently become an exciting research focus. There is considerable disagreement in the literature about the appropriate stability conditions for states in the phase diagram throughout the BCS to Bose-Einstein condensation crossover. Here we discuss these stability conditions for homogeneous polarized superfluid phases, and compare with recent alternative proposals. The requirement of a positive second-order partial derivative of the thermodynamic potential with respect to the fermionic excitation gap Δ (at fixed chemical potentials) is demonstrated to be equivalent to the positive definiteness of the particle number susceptibility matrix. In addition, we show the positivity of the effective pair mass constitutes another nontrivial stability condition. These conditions determine the (local) stability of the system towards phase separation (or other ordered phases). We also study systematically the effects of finite temperature and the related pseudogap on the phase diagrams defined by our stability conditions
Smaby, J M; Brockman, H L
1985-11-01
The miscibility of 1-palmitoyl-2-oleoyl phosphatidylcholine with triolein, 1,2-diolein, 1,3-diolein, 1(3)-monoolein, oleyl alcohol, methyl oleate, oleic acid, and oleyl cyanide (18:1 lipids) was studied at the argon-water interface. The isothermal phase diagrams for the mixtures at 24 degrees were characterized by two compositional regions. At the limit of miscibility with lower mol fractions of 18:1 lipid, the surface pressure was composition-independent, but above a mixture-specific stoichiometry, surface pressure at the limit of miscibility was composition-dependent. From the two-dimensional phase rule, it was determined that at low mol fractions of 18:1 lipids, the surface consisted of phospholipid and a preferred packing array or complex of phospholipid and 18:1 lipid, whereas, above the stoichiometry of the complex, the surface phase consisted of complex and excess 18:1 lipids. In both regions of the phase diagram, mixing along the phase boundary was apparently ideal allowing application of an equation of state described earlier (J. M. Smaby and H. L. Brockman, 1984, Biochemistry, 23:3312-3316). From such analysis, apparent partial molecular areas and hydrations for phospholipid, complex, and 18:1 lipid were obtained. Comparison of these calculated parameters for the complexed and uncomplexed states shows that the aliphatic moieties behave independently of polar head group. The transition of each 18:1 chain to the complexed state involves the loss of about one interfacial water molecule and its corresponding area. For 18:1 lipids with more than one chain another two water molecules per additional chain are present in both states but contribute little to molecular area. In contrast to 18:1 lipids, the phospholipid area and hydration change little upon complexation. The uniformity of chain packing and hydration behavior among 18:1 lipid species contrasts with complex stoichiometries that vary from 0.04 to 0.65. This suggests that the stoichiometry of the
Isothermal phase equilibria for the (HFC-32 + HFC-134a) mixed-gas hydrate system
International Nuclear Information System (INIS)
Miyauchi, Hiroshi; Yasuda, Kenjiro; Matsumoto, Yuuki; Hashimoto, Shunsuke; Sugahara, Takeshi; Ohgaki, Kazunari
2012-01-01
Highlights: ► Structural phase transition results in the heterogeneous azeotropic-like behaviour. ► HFC-134a molecules, in spite of an s-II former, occupy the large cages of s-I. ► Negative azeotropic-like behaviour becomes more remarkable at higher temperatures. - Abstract: Isothermal phase equilibria (pressure-composition relations in hydrate, gas, and aqueous phases) in the {difluoromethane (HFC-32) + 1,1,1,2-tetrafluoroethane (HFC-134a)} mixed-gas hydrate system were measured at the temperatures 274.15 K, 279.15 K, and 283.15 K. The heterogeneous azeotropic-like behaviour derived from the structural phase transition of (HFC-32 + HFC-134a) mixed-gas hydrates appears over the whole temperature range of the present study. In addition to the heterogeneous azeotropic-like behaviour, the isothermal phase equilibrium curves of the (HFC-32 + HFC-134a) mixed-gas hydrate system exhibit the negative homogeneous azeotropic-like behaviour at temperatures 279.15 K and 283.15 K. The negative azeotropic-like behaviour, which becomes more remarkable at higher temperatures, results in the lower equilibrium pressure of (HFC-32 + HFC-134a) mixed-gas hydrates than those of both simple HFC-32 and HFC-134a hydrates. Although the HFC-134a molecule forms the simple structure-II hydrate at the temperatures, the present findings reveal that HFC-134a molecules occupy a part of the large cages of the structure-I mixed-gas hydrate.
Identification of the hydrate gel phases present in phosphate-modified calcium aluminate binders
Energy Technology Data Exchange (ETDEWEB)
Chavda, Mehul A.; Bernal, Susan A. [Department of Materials Science and Engineering, The University of Sheffield, Sheffield S1 3JD (United Kingdom); Apperley, David C. [Solid-State NMR Group, Department of Chemistry, Durham University, Durham DH1 3LE (United Kingdom); Kinoshita, Hajime [Department of Materials Science and Engineering, The University of Sheffield, Sheffield S1 3JD (United Kingdom); Provis, John L., E-mail: j.provis@sheffield.ac.uk [Department of Materials Science and Engineering, The University of Sheffield, Sheffield S1 3JD (United Kingdom)
2015-04-15
The conversion of hexagonal calcium aluminate hydrates to cubic phases in hydrated calcium aluminate cements (CAC) can involve undesirable porosity changes and loss of strength. Modification of CAC by phosphate addition avoids conversion, by altering the nature of the reaction products, yielding a stable amorphous gel instead of the usual crystalline hydrate products. Here, details of the environments of aluminium and phosphorus in this gel were elucidated using solid-state NMR and complementary techniques. Aluminium is identified in both octahedral and tetrahedral coordination states, and phosphorus is present in hydrous environments with varying, but mostly low, degrees of crosslinking. A {sup 31}P/{sup 27}Al rotational echo adiabatic passage double resonance (REAPDOR) experiment showed the existence of aluminium–phosphorus interactions, confirming the formation of a hydrated calcium aluminophosphate gel as a key component of the binding phase. This resolves previous disagreements in the literature regarding the nature of the disordered products forming in this system.
Czech Academy of Sciences Publication Activity Database
Kroupa, Aleš
2013-01-01
Roč. 66, JAN (2013), s. 3-13 ISSN 0927-0256 R&D Projects: GA MŠk(CZ) OC08053 Institutional support: RVO:68081723 Keywords : Calphad method * phase diagram modelling * thermodynamic database development Subject RIV: BJ - Thermodynamics Impact factor: 1.879, year: 2013
Ab initio calculation of the bcc Fe-Al phase diagram including magnetic interactions
International Nuclear Information System (INIS)
Gonzales-Ormeno, Pablo Guillermo; Petrilli, Helena Maria; Schoen, Claudio Geraldo
2006-01-01
The metastable phase diagram of the body-centered cubic-based ordering equilibria in the Fe-Al system has been calculated by the cluster expansion method, through the combination of the full potential-linear augmented plane wave and cluster variation methods. The results are discussed with reference to the effect of including the spin polarizations of Fe in the thermodynamic model
Thermochemical and phase diagram studies of the Sn–Zn–Ni system
Czech Academy of Sciences Publication Activity Database
Gandova, V.D.; Brož, P.; Buršík, Jiří; Vassilev, G.P.
2011-01-01
Roč. 524, 1-2 (2011), s. 47-55 ISSN 0040-6031 Institutional research plan: CEZ:AV0Z20410507 Keywords : DSC * solders * Sn-Zn-Ni phase diagram Subject RIV: BJ - Thermodynamics Impact factor: 1.805, year: 2011
Assessment of the thermodynamic properties and phase diagram of the Bi–Pd system
Czech Academy of Sciences Publication Activity Database
Vřešťál, J.; Pinkas, J.; Watson, A.; Scott, A.; Houserová, Jana; Kroupa, Aleš
2006-01-01
Roč. 30, č. 1 (2006), s. 14-17 ISSN 0364-5916 R&D Projects: GA MŠk(CZ) OC 531.002 Institutional research plan: CEZ:AV0Z2041904 Keywords : phase diagram * thermodynamic modelling Subject RIV: BJ - Thermodynamics Impact factor: 1.432, year: 2006
Assessment of the thermodynamic properties and phase diagram of the Bi-Pd system
Czech Academy of Sciences Publication Activity Database
Vřešťál, Jan; Pinkas, J.; Watson, A.; Scott, A.; Houserová, Jana; Kroupa, Aleš
2006-01-01
Roč. 30, č. 1 (2006), s. 14-17 ISSN 0364-5916 R&D Projects: GA MŠk OC 531.001; GA MŠk OC 531.002 Institutional research plan: CEZ:AV0Z20410507 Keywords : phase diagram * ab initio calculations * calorimetry Subject RIV: BJ - Thermodynamics Impact factor: 1.432, year: 2006
The NaNO2-NaNO3 system – a revised phase diagram
DEFF Research Database (Denmark)
Berg, Rolf W.; Kerridge, D.H.; Larsen, Peter Halvor
2004-01-01
Three earlier determinations of the phase diagram of the sodium nitrite/sodium nitrate binary system resulted in considerably different conclusions, ranging from simple eutectic to continuous solid solution types, together with different sub-solidus lines. Recent melting enthalpy measurements hav...
Equilibrium triple point pressure and pressure-temperature phase diagram of polyethylene
Hikosaka, M.; Tsukijima, K.; Rastogi, S.; Keller, A.
1992-01-01
The equil. triple point and pressure and temp. phase diagrams of polyethylene were obtained by in situ optical microscopic and x-ray observations of the melting temp. of hexagonal and orthorhombic isolated extended-chain single crystals at high pressure. The melting temps. of extended-chain crystals
Au-Ni nanoparticles: Phase diagram prediction, synthesis, characterization, and thermal stability
Czech Academy of Sciences Publication Activity Database
Sopoušek, J.; Kryštofová, A.; Premovic, M.; Zobač, O.; Postlerová, S.; Brož, P.; Buršík, Jiří
2017-01-01
Roč. 58, SEP (2017), s. 25-33 ISSN 0364-5916 R&D Projects: GA ČR(CZ) GA17-12844S; GA ČR(CZ) GA17-15405S Institutional support: RVO:68081723 Keywords : nanoalloy * CALPHAD * phase diagram Subject RIV: BJ - Thermodynamics OBOR OECD: Thermodynamics Impact factor: 1.600, year: 2016
Phase diagram of N = 2 superconformal field theories and bifurcation sets in catastrophe theory
International Nuclear Information System (INIS)
Kei Ito.
1989-08-01
Phase diagrams of N=2 superconformal field theories are mapped out. It is shown that they coincide with bifurcation sets in catastrophe theory. The results are applied to the determination of renormalization group flows triggered by a combination of two or more relevant operators. (author). 13 refs, 2 figs
Assessment of thermodynamic properties and phase diagram in the Ag–In–Pd system
Czech Academy of Sciences Publication Activity Database
Zemanová, A.; Semenova, O.; Kroupa, Aleš; Vřešťál, J.; Chandrasekaran, K.; Richter, K. W.; Ipser, H.
2007-01-01
Roč. 15, č. 1 (2007), s. 77-84 ISSN 0966-9795 R&D Projects: GA MŠk(CZ) OC 532.001 Institutional research plan: CEZ:AV0Z20410507 Keywords : phase diagrams * ternary alloy systems * prediction Subject RIV: BJ - Thermodynamics Impact factor: 2.219, year: 2007
Gd5(SixGe1−x)4 system – updated phase diagram
International Nuclear Information System (INIS)
Melikhov, Yevgen; Hadimani, R.L.; Raghunathan, Arun
2015-01-01
Gd 5 (Si x Ge 1−x ) 4 for 0.41
Phase diagram and transport properties for hydrogen-helium fluid planets
International Nuclear Information System (INIS)
Stevenson, D.J.; Salpeter, E.E.
1977-01-01
Hydrogen and helium are the major constituents of Jupiter and Saturn, and phase transitions can have important effects on the planetary structure. In this paper, the relevant phase diagrams and microscopic transport properties are analyzed in detail. The following paper (Paper II) applies these results to the evolution and present dynamic structure of the Jovian planets.Pure hydrogen is first discussed, especially the nature of the molecular-metallic transition and the melting curves for the two phases. It is concluded that at the temperatures and pressures of interest (Tapprox. =10 4 K, Papprox. =1--10 Mbar), both phases are fluid, but the transition between them might nevertheless be first-order. The insulator-metal transition in helium occurs at a much higher pressure (approx.70 Mbars) and is not of interest.The phase diagrams for both molecular and metallic hydrogen-helium mixtures are discussed. In the metallic mixture, calculations indicate a miscibility gap for T9 or approx. =10 4 K. Immiscibility in the molecular mixture is more difficult to predict but almost certainly occurs at much lower temperatures. A fluid-state model is constructed which predicts the likely topology of the three-dimensional phase diagram. The greater solubility of helium in the molecular phase leads to the prediction that the He/H mass ratio is typically twice as large in the molecular phase as in the coexisting metallic phase. Under these circumstances a ''density inversion'' is possible in which the molecular phase becomes more dense than the metallic phase.The partitioning of minor constituents is also considered: The deuterium/hydrogen mass ratio is essentially the same for all coexisting hydrogen-helium phases, at least for T> or approx. =5000 K. The partitioning of H 2 O, CH 4 , and NH 3 probably favors the molecular (or helium-rich) phase. Substances with high conduction electron density (e.g., Al) may partition into the metallic phase
Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model
Energy Technology Data Exchange (ETDEWEB)
Canko, Osman; Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Institute of Science, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr
2008-05-15
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J<0, respectively, on the diatomic lattice and have found the conditions for the existence of uniform and intermediate or non-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.
Magnetic structures, phase diagram and spin waves of magneto-electric LiNiPO4
DEFF Research Database (Denmark)
Jensen, Thomas Bagger Stibius
2007-01-01
LiNiPO4 is a magneto-electric material, having co-existing antiferromagnetic and ferroelectric phases when suitable magnetic fields are applied at low temperatures. Such systems have received growing interest in recent years, but the nature of the magneticelectric couplings is yet to be fully...... through the last three years, it is not the primary subject of this thesis. The objective of the phD project has been to provide groundwork that may be beneficiary to future studies of LiNiPO4. More specifically, we have mapped out the magnetic HT phase diagram with magnetic fields below 14.7 T applied...... along the crystallographic c-axis, determined the magnetic structures for the phases in the phase diagram, and have set up a spin model Hamiltonian describing the spin wave dynamics and estimating the relevant magnetic interactions....
Phase diagram of a QED-cavity array coupled via a N-type level scheme
Energy Technology Data Exchange (ETDEWEB)
Jin, Jiasen; Rossini, Davide [CNR, NEST, Scuola Normale Superiore and Istituto di Nanoscienze, Pisa (Italy); Fazio, Rosario [CNR, NEST, Scuola Normale Superiore and Istituto di Nanoscienze, Pisa (Italy); National University of Singapore, Center for Quantum Technologies, Singapore (Singapore)
2015-01-01
We study the zero-temperature phase diagram of a one-dimensional array of QED cavities where, besides the single-photon hopping, an additional coupling between neighboring cavities is mediated by an N-type four-level system. By varying the relative strength of the various couplings, the array is shown to exhibit a variety of quantum phases including a polaritonic Mott insulator, a density-wave and a superfluid phase. Our results have been obtained by means of numerical density-matrix renormalization group calculations. The phase diagram was obtained by analyzing the energy gaps for the polaritons, as well as through a study of two-point correlation functions. (orig.)
Tight-binding calculation of Ti-Rh--type phase diagram
International Nuclear Information System (INIS)
Sluiter, M.; Turchi, P.; Fu Zezhong; de Fontaine, D.
1988-01-01
Tight-binding electronic band-structure calculations were combined with a free-energy expression from a statistical mechanical method called the cluster-variation method. The effective pair interactions used in the cluster-variation calculation were evaluated by the generalized perturbation method. Only d orbitals were included and the numbers of d electrons per atom were taken to be three for the pure A element and eight for the pure B. A phase diagram was constructed incorporating, for the first time, both fcc and bcc lattices and their simple-ordered superstructures. The calculated diagram agreed reasonably well with those determined empirically for Ti-Rh or Ti-Ir
Investigation on U - O - Na, Pu - O - Na and U,Pu - O - Na phase diagrams
International Nuclear Information System (INIS)
Pillon, S.
1989-03-01
The thermochemical interaction between the nuclear fuel (uranium and plutonium mixed oxides) and the sodium has been investigated and particularly the three phase diagrams: U - O - Na; Pu - O - Na; U,Pu - O - Na. High temperature neutron diffraction, microcalorimetry and powder X-ray diffraction were used for the characterization of the compounds synthetized. This study allowed to complete the knowledge about each of these diagrams and to measure some physical and thermal properties on the compounds. The limits on the modelization of the fuel-sodium interaction are discussed from the results of the UO 2 - Na reaction [fr
Phase diagrams for an ideal gas mixture of fermionic atoms and bosonic molecules
DEFF Research Database (Denmark)
Williams, J. E.; Nygaard, Nicolai; Clark, C. W.
2004-01-01
We calculate the phase diagrams for a harmonically trapped ideal gas mixture of fermionic atoms and bosonic molecules in chemical and thermal equilibrium, where the internal energy of the molecules can be adjusted relative to that of the atoms by use of a tunable Feshbach resonance. We plot...... diagrams obtained in recent experiments on the Bose-Einstein condensation to Bardeen-Cooper-Schrieffer crossover, in which the condensate fraction is plotted as a function of the initial temperature of the Fermi gas measured before a sweep of the magnetic field through the resonance region....
The Prognosis of the Phase Equilibrium Diagram of the System Al-Cu-Si
Directory of Open Access Journals (Sweden)
Florentina Cziple
2007-10-01
Full Text Available The paper presents a model for establishing the mathematical functions of the liquidus and solidus curves, from the binary diagrams Al-Si, Si-Cu, Cu-Al and their use in the prognosis of the phase equilibrium diagram from the ternary system Al-Cu-Si. We have studied the model of the non-ideal liquid solution of the regular type. The calculus and graphic plotting of the equations for the binary systems has been performed on the computer
Magnetic phase diagram of UNi.sub.2./sub.Si.sub.2./sub. under pressure
Czech Academy of Sciences Publication Activity Database
Syshchenko, O.; Khmelevski, S.; Diviš, M.; Sechovský, V.; Honda, F.; Oomi, G.; Andreev, Alexander V.; Kamarád, Jiří; Šebek, Josef; Menovsky, A. A.
2001-01-01
Roč. 304, - (2001), s. 477-482 ISSN 0921-4526 R&D Projects: GA ČR GA106/99/0183 Institutional research plan: CEZ:AV0Z1010914 Keywords : U intermetallics * antiferromagnetism * magnetic phase diagram * electrical resistivity * pressure effects on magnetic phases * axial Ising model Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.663, year: 2001
Zr-Fe-Sn Ternary System Phase Diagrams- New Experimental Results
International Nuclear Information System (INIS)
Nieva, N; Gomez, A; Arias, D
2004-01-01
New experimental results for the Zr-Fe-Sn ternary system are presented in this paper. The phases present and equilibrium relations for the 900 o C isothermal on the central zone of the Gibbs triangle are analysed. A set of ternary alloys was designed and obtained, and they were analysed by semi quantitative SEM- EDS, XRD, and metallographic samples. The resulting ternary phase diagrams are presented here (JCH)
Wave packet dynamics, time scales and phase diagram in the IBM-Lipkin-Meshkov-Glick model
Castaños, Octavio; de los Santos, Francisco; Yáñez, Rafael; Romera, Elvira
2018-02-01
We derive the phase diagram of a scalar two-level boson model by studying the equilibrium and stability properties of its energy surface. The plane of control parameters is enlarged with respect to previous studies. We then analyze the time evolution of wave packets centered around the ground state at various quantum phase transition boundary lines. In particular, classical and revival times are computed numerically.
Temperature-dependent pitch and phase diagram for incommensurate XY spins in a slab geometry
International Nuclear Information System (INIS)
Collins, M.; Saslow, W.M.
1996-01-01
Strain-engineered Heisenberg antiferromagnets recently have been produced by controlling the layer thickness of MnSe/ZnTe superlattices. Neutron-scattering studies reveal a spiral that tends to untwist with increasing temperature. To simulate this system, we employ an XY model with nearest- and second-nearest neighbor antiferromagnetic interactions. The bulk mean-field phase diagram has four possible phases, for the full range of the exchange constants. Monte Carlo calculations are performed for a slab geometry, using an algorithm that allows the system to choose incommensurate boundary conditions. The phase diagram is constructed by monitoring the spiral pitch as a function of temperature for a range of exchange constants. For appropriate exchange constants, good agreement is obtained with experiment. From the mean-field phase diagram it appears that strain engineering an NaCl structure in a superlattice configuration might produce a type of spiral phase, and an associated antiferromagnetic-to-spiral phase transition. copyright 1996 The American Physical Society
Phase diagram and magnetic relaxation phenomena in Cu2OSeO3
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.
Salt hydrates and other phase-change materials
Energy Technology Data Exchange (ETDEWEB)
Cantor, S.
1978-01-01
The objectives of the project are: to ascertain thermal performance of Na/sub 2/SO/sub 4/ . 10H/sub 2/O and other incongruently melting salt hydrates by calorimetric investigation of melting and freezing; and select compounds and mixtures suitable for isothermal heat storage within the range, 90 to 250/sup 0/C. Selection is to be used on laboratory evaluation as well as on economic and technical screening criteria.
P-T-x phase diagrams of MeF-UF4(Me=Li-Cs) systems
International Nuclear Information System (INIS)
Korenev, Yu.M.; Rykov, A.N.; Varkov, M.V.; Novoselova, A.V.
1988-01-01
Vapor composition and general pressure at three-phase equilibria in the MeF-UF 4 (Me=Li-Cs) systems are calculated using the values of independent component activities obtained earlier together with the data on fusibility diagrams. P-T and T-x projections of phase diagrams of these systems are constructed
Optimization and calculation of the MCl-ZnCl2 (M = Li, Na, K) phase diagrams
International Nuclear Information System (INIS)
Romero-Serrano, Antonio; Hernandez-Ramirez, Aurelio; Cruz-Ramirez, Alejandro; Hallen-Lopez, Manuel; Zeifert, Beatriz
2010-01-01
An earlier structural model for binary silicate melts and glasses is extended to zinc chloride-alkali metal chloride systems. The evaluation of the available thermodynamic and phase diagrams data for the MCl-ZnCl 2 (M = Li, Na, K) binary systems have been carried out using the structural model for the liquid phase. This thermodynamic model is based on the assumption that each alkali chloride produces the depolymerization of ZnCl 2 network with a characteristic free-energy change. A least-squares optimization program permits all available thermodynamic and phase diagram data to be optimized simultaneously. In this manner, data for these binary systems have been analysed and represented with a small number of parameters.
Thermodynamic study of CVD-ZrO{sub 2} phase diagrams
Energy Technology Data Exchange (ETDEWEB)
Torres-Huerta, A.M., E-mail: atorresh@ipn.m [Research Center for Applied Science and Advanced Technology, Altamira-IPN, Altamira C.P.89600 Tamaulipas (Mexico); Vargas-Garcia, J.R. [Dept of Metallurgical Eng., ESIQIE-IPN, Mexico 07300 D.F. (Mexico); Dominguez-Crespo, M.A. [Research Center for Applied Science and Advanced Technology, Altamira-IPN, Altamira C.P.89600 Tamaulipas (Mexico); Romero-Serrano, J.A. [Dept of Metallurgical Eng., ESIQIE-IPN, Mexico 07300 D.F. (Mexico)
2009-08-26
Chemical vapor deposition (CVD) of zirconium oxide (ZrO{sub 2}) from zirconium acetylacetonate Zr(acac){sub 4} has been thermodynamically investigated using the Gibbs' free energy minimization method and the FACTSAGE program. Thermodynamic data Cp{sup o}, DELTAH{sup o} and S{sup o} for Zr(acac){sub 4} have been estimated using the Meghreblian-Crawford-Parr and Benson methods because they are not available in the literature. The effect of deposition parameters, such as temperature and pressure, on the extension of the region where pure ZrO{sub 2} can be deposited was analyzed. The results are presented as calculated CVD stability diagrams. The phase diagrams showed two zones, one of them corresponds to pure monoclinic phase of ZrO{sub 2} and the other one corresponds to a mix of monoclinic phase of ZrO{sub 2} and graphite carbon.
High-pressure phase diagrams of liquid CO2 and N2
Boates, Brian; Bonev, Stanimir
2011-06-01
The phase diagrams of liquid CO2 and N2 have been investigated using first-principles theory. Both materials exhibit transitions to conducting liquids at high temperatures (T) and relatively modest pressures (P). Furthermore, both liquids undergo polymerization phase transitions at pressures comparable to their solid counterparts. The liquid phase diagrams have been divided into several regimes through a detailed analysis of changes in bonding, as well as structural and electronic properties for pressures and temperatures up to 200 GPa and 10 000 K, respectively. Similarities and differences between the high- P and T behavior of these fluids will be discussed. Calculations of the Hugoniot are in excellent agreement with available experimental data. Work supported by NSERC, LLNL, and the Killam Trusts. Prepared by LLNL under Contract DE-AC52-07NA27344.
Energy Technology Data Exchange (ETDEWEB)
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.
Determining the phase diagram of lithium via ab initio calculation and ramp compression
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.
Directory of Open Access Journals (Sweden)
Mihaela Poienar
2014-09-01
Full Text Available The clock hour figure mathematical model of a threephase transformer can be expressed, in the most plain form, through a 3X3 square matrix, called code matrix. The lines position reflect the modification in the high voltage windings terminal and the columns position reflect the modification in the low voltage winding terminal. The main changes on the transformer winding terminal are: the circular permutation of connection between windings; terminal supply reversal; reverse direction for the phase winding wrapping; reversal the beginning with the end for a phase winding; the connection conversion from N in Z between phase winding or inverse. The analytical form of these changes actually affect the configuration of the mathematical model expressed through a transformations diagram proposed and analyzed in two ways: bipolar version and unipolar version (fanwise. In the end of the paper are presented about the practical exploitation of the transformations diagram.
Phase diagram of carbon and the factors limiting the quantity and size of natural diamonds
Blank, Vladimir D.; Churkin, Valentin D.; Kulnitskiy, Boris A.; Perezhogin, Igor A.; Kirichenko, Alexey N.; Denisov, Viktor N.; Erohin, Sergey V.; Sorokin, Pavel B.; Popov, Mikhail Yu
2018-03-01
Phase diagrams of carbon, and those focusing on the graphite-to-diamond transitional conditions in particular, are of great interest for fundamental and applied research. The present study introduces a number of experiments carried out to convert graphite under high-pressure conditions, showing a formation of stable phase of fullerene-type onions cross-linked by sp3-bonds in the 55-115 GPa pressure range instead of diamonds formation (even at temperature 2000-3000 K) and the already formed diamonds turn into carbon onions. Our results refute the widespread idea that diamonds can form at any pressure from 2.2 to 1000 GPa. The phase diagram built within this study allows us not only to explain the existing numerous experimental data on the formation of diamond from graphite, but also to make assumptions about the conditions of its growth in Earth’s crust.
E-T phase diagram of an antiferroelectric liquid crystal with re-entrand smectic C* phase
Czech Academy of Sciences Publication Activity Database
Na, Y.-H.; Naruse, Y.; Fukuda, N.; Orihara, H.; Fajar, A.; Hamplová, Věra; Kašpar, Miroslav; Glogarová, Milada
2008-01-01
Roč. 364, č. 1 (2008), s. 13-19 ISSN 0015-0193 Institutional research plan: CEZ:AV0Z10100520 Keywords : phase diagram * liquid crystals * dielectric measurements * electric field Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.562, year: 2008
Quantum corrections for the phase diagram of systems with competing order
Silva, N. L., Jr.; Continentino, Mucio A.; Barci, Daniel G.
2018-06-01
We use the effective potential method of quantum field theory to obtain the quantum corrections to the zero temperature phase diagram of systems with competing order parameters. We are particularly interested in two different scenarios: regions of the phase diagram where there is a bicritical point, at which both phases vanish continuously, and the case where both phases coexist homogeneously. We consider different types of couplings between the order parameters, including a bilinear one. This kind of coupling breaks time-reversal symmetry and it is only allowed if both order parameters transform according to the same irreducible representation. This occurs in many physical systems of actual interest like competing spin density waves, different types of orbital antiferromagnetism, elastic instabilities of crystal lattices, vortices in a multigap SC and also applies to describe the unusual magnetism of the heavy fermion compound URu2Si2. Our results show that quantum corrections have an important effect on the phase diagram of systems with competing orders.
Quantum corrections for the phase diagram of systems with competing order.
Silva, N L; Continentino, Mucio A; Barci, Daniel G
2018-06-06
We use the effective potential method of quantum field theory to obtain the quantum corrections to the zero temperature phase diagram of systems with competing order parameters. We are particularly interested in two different scenarios: regions of the phase diagram where there is a bicritical point, at which both phases vanish continuously, and the case where both phases coexist homogeneously. We consider different types of couplings between the order parameters, including a bilinear one. This kind of coupling breaks time-reversal symmetry and it is only allowed if both order parameters transform according to the same irreducible representation. This occurs in many physical systems of actual interest like competing spin density waves, different types of orbital antiferromagnetism, elastic instabilities of crystal lattices, vortices in a multigap SC and also applies to describe the unusual magnetism of the heavy fermion compound URu 2 Si 2 . Our results show that quantum corrections have an important effect on the phase diagram of systems with competing orders.
Canonical phase diagrams of the 1D Falicov-Kimball model at T = O
Gajek, Z.; Jȩdrzejewski, J.; Lemański, R.
1996-02-01
The Falicov-Kimball model of spinless quantum electrons hopping on a 1-dimensional lattice and of immobile classical ions occupying some lattice sites, with only intrasite coupling between those particles, have been studied at zero temperature by means of well-controlled numerical procedures. For selected values of the unique coupling parameter U the restricted phase diagrams (based on all the periodic configurations of localized particles (ions) with period not greater than 16 lattice constants, typically) have been constructed in the grand-canonical ensemble. Then these diagrams have been translated into the canonical ensemble. Compared to the diagrams obtained in other studies our ones contain more details, in particular they give better insight into the way the mixtures of periodic phases are formed. Our study has revealed several families of new characteristic phases like the generalized most homogeneous and the generalized crenel phases, a first example of a structural phase transition and a tendency to build up an additional symmetry - the hole-particle symmetry with respect to the ions (electrons) only, as U decreases.
Pseudo-critical point in anomalous phase diagrams of simple plasma models
International Nuclear Information System (INIS)
Chigvintsev, A Yu; Iosilevskiy, I L; Noginova, L Yu
2016-01-01
Anomalous phase diagrams in subclass of simplified (“non-associative”) Coulomb models is under discussion. The common feature of this subclass is absence on definition of individual correlations for charges of opposite sign. It is e.g. modified OCP of ions on uniformly compressible background of ideal Fermi-gas of electrons OCP(∼), or a superposition of two non-ideal OCP(∼) models of ions and electrons etc. In contrast to the ordinary OCP model on non-compressible (“rigid”) background OCP(#) two new phase transitions with upper critical point, boiling and sublimation, appear in OCP(∼) phase diagram in addition to the well-known Wigner crystallization. The point is that the topology of phase diagram in OCP(∼) becomes anomalous at high enough value of ionic charge number Z . Namely, the only one unified crystal- fluid phase transition without critical point exists as continuous superposition of melting and sublimation in OCP(∼) at the interval ( Z 1 < Z < Z 2 ). The most remarkable is appearance of pseudo-critical points at both boundary values Z = Z 1 ≈ 35.5 and Z = Z 2 ≈ 40.0. It should be stressed that critical isotherm is exactly cubic in both these pseudo-critical points. In this study we have improved our previous calculations and utilized more complicated model components equation of state provided by Chabrier and Potekhin (1998 Phys. Rev. E 58 4941). (paper)
Pseudo-critical point in anomalous phase diagrams of simple plasma models
Chigvintsev, A. Yu; Iosilevskiy, I. L.; Noginova, L. Yu
2016-11-01
Anomalous phase diagrams in subclass of simplified (“non-associative”) Coulomb models is under discussion. The common feature of this subclass is absence on definition of individual correlations for charges of opposite sign. It is e.g. modified OCP of ions on uniformly compressible background of ideal Fermi-gas of electrons OCP(∼), or a superposition of two non-ideal OCP(∼) models of ions and electrons etc. In contrast to the ordinary OCP model on non-compressible (“rigid”) background OCP(#) two new phase transitions with upper critical point, boiling and sublimation, appear in OCP(∼) phase diagram in addition to the well-known Wigner crystallization. The point is that the topology of phase diagram in OCP(∼) becomes anomalous at high enough value of ionic charge number Z. Namely, the only one unified crystal- fluid phase transition without critical point exists as continuous superposition of melting and sublimation in OCP(∼) at the interval (Z 1 points at both boundary values Z = Z 1 ≈ 35.5 and Z = Z 2 ≈ 40.0. It should be stressed that critical isotherm is exactly cubic in both these pseudo-critical points. In this study we have improved our previous calculations and utilized more complicated model components equation of state provided by Chabrier and Potekhin (1998 Phys. Rev. E 58 4941).
Phase diagram of a symmetric electron-hole bilayer system: a variational Monte Carlo study.
Sharma, Rajesh O; Saini, L K; Bahuguna, Bhagwati Prasad
2018-05-10
We study the phase diagram of a symmetric electron-hole bilayer system at absolute zero temperature and in zero magnetic field within the quantum Monte Carlo approach. In particular, we conduct variational Monte Carlo simulations for various phases, i.e. the paramagnetic fluid phase, the ferromagnetic fluid phase, the anti-ferromagnetic Wigner crystal phase, the ferromagnetic Wigner crystal phase and the excitonic phase, to estimate the ground-state energy at different values of in-layer density and inter-layer spacing. Slater-Jastrow style trial wave functions, with single-particle orbitals appropriate for different phases, are used to construct the phase diagram in the (r s , d) plane by finding the relative stability of trial wave functions. At very small layer separations, we find that the fluid phases are stable, with the paramagnetic fluid phase being particularly stable at [Formula: see text] and the ferromagnetic fluid phase being particularly stable at [Formula: see text]. As the layer spacing increases, we first find that there is a phase transition from the ferromagnetic fluid phase to the ferromagnetic Wigner crystal phase when d reaches 0.4 a.u. at r s = 20, and before there is a return to the ferromagnetic fluid phase when d approaches 1 a.u. However, for r s Wigner crystal is stable over the considered range of r s and d. We also find that as r s increases, the critical layer separations for Wigner crystallization increase.
How little data is enough? Phase-diagram analysis of sparsity-regularized X-ray computed tomography
DEFF Research Database (Denmark)
Jørgensen, Jakob Sauer; 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...... 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...
Phase diagram of the Kondo-Heisenberg model on honeycomb lattice with geometrical frustration
Li, Huan; Song, Hai-Feng; Liu, Yu
2016-11-01
We calculated the phase diagram of the Kondo-Heisenberg model on a two-dimensional honeycomb lattice with both nearest-neighbor and next-nearest-neighbor antiferromagnetic spin exchanges, to investigate the interplay between RKKY and Kondo interactions in the presence of magnetic frustration. Within a mean-field decoupling technology in slave-fermion representation, we derived the zero-temperature phase diagram as a function of Kondo coupling J k and frustration strength Q. The geometrical frustration can destroy the magnetic order, driving the original antiferromagnetic (AF) phase to non-magnetic valence bond solids (VBS). In addition, we found two distinct VBS. As J k is increased, a phase transition from AF to Kondo paramagnetic (KP) phase occurs, without the intermediate phase coexisting AF order with Kondo screening found in square lattice systems. In the KP phase, the enhancement of frustration weakens the Kondo screening effect, resulting in a phase transition from KP to VBS. We also found a process to recover the AF order from VBS by increasing J k in a wide range of frustration strength. Our work may provide predictions for future experimental observation of new processes of quantum phase transitions in frustrated heavy-fermion compounds.
Klijn, Marieke E; Hubbuch, Jürgen
2018-04-27
Protein phase diagrams are a tool to investigate cause and consequence of solution conditions on protein phase behavior. The effects are scored according to aggregation morphologies such as crystals or amorphous precipitates. Solution conditions affect morphological features, such as crystal size, as well as kinetic features, such as crystal growth time. Common used data visualization techniques include individual line graphs or symbols-based phase diagrams. These techniques have limitations in terms of handling large datasets, comprehensiveness or completeness. To eliminate these limitations, morphological and kinetic features obtained from crystallization images generated with high throughput microbatch experiments have been visualized with radar charts in combination with the empirical phase diagram (EPD) method. Morphological features (crystal size, shape, and number, as well as precipitate size) and kinetic features (crystal and precipitate onset and growth time) are extracted for 768 solutions with varying chicken egg white lysozyme concentration, salt type, ionic strength and pH. Image-based aggregation morphology and kinetic features were compiled into a single and easily interpretable figure, thereby showing that the EPD method can support high throughput crystallization experiments in its data amount as well as its data complexity. Copyright © 2018. Published by Elsevier Inc.
Thermodynamic analysis of 6xxx series Al alloys: Phase fraction diagrams
Directory of Open Access Journals (Sweden)
Cui S.
2018-01-01
Full Text Available Microstructural evolution of 6xxx Al alloys during various metallurgical processes was analyzed using accurate thermodynamic database. Phase fractions of all the possible precipitate phases which can form in the as-cast and equilibrium states of the Al-Mg-Si-Cu-Fe-Mn-Cr alloys were calculated over the technically useful composition range. The influence of minor elements such as Cu, Fe, Mn, and Cr on the amount of each type of precipitate in the as-cast and equilibrium conditions were analyzed. Phase fraction diagrams at 500 °C were mapped in the composition range of 0-1.1 wt.% Mg and 0-0.7 wt.% Si to investigate the as-homogenized microstructure. In addition, phase fraction diagram of Mg2Si at 177 °C was mapped to understand the microstructure after final annealing of 6xxx Al alloy. Based on the calculated diagrams, the design strategy of 6xxx Al alloy to produce highest strength due to Mg2Si is discussed.
Topological Phase Diagrams of Bulk and Monolayer TiS2−xTex
Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlö gl, Udo
2013-01-01
With the use of ab initio calculations, the topological phase diagrams of bulk and monolayer TiS2−xTex are established. Whereas bulk TiS2−xTex shows two strong topological phases [1;(000)] and [1;(001)] for 0.44
Topological Phase Diagrams of Bulk and Monolayer TiS2−xTex
Zhu, Zhiyong
2013-02-12
With the use of ab initio calculations, the topological phase diagrams of bulk and monolayer TiS2−xTex are established. Whereas bulk TiS2−xTex shows two strong topological phases [1;(000)] and [1;(001)] for 0.44
Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model
International Nuclear Information System (INIS)
Canko, Osman; Keskin, Mustafa; Deviren, Bayram
2008-01-01
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J 0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found
Energy Technology Data Exchange (ETDEWEB)
Rivera, M., E-mail: mrivera@fisica.unam.m [Imperial College London, Department of Chemistry, South Kensington Campus, London SW7 2AZ (United Kingdom); Rios-Reyes, C.H. [Universidad Autonoma Metropolitana-Azcapotzalco, Departamento de Materiales, Av. San Pablo 180, Col. Reynosa Tamaulipas, C.P. 02200, Mexico D.F. (Mexico); Universidad Autonoma del Estado de Hidalgo, Centro de Investigaciones Quimicas, Mineral de la Reforma, Hidalgo, C.P. 42181 (Mexico); Mendoza-Huizar, L.H. [Universidad Autonoma del Estado de Hidalgo, Centro de Investigaciones Quimicas, Mineral de la Reforma, Hidalgo, C.P. 42181 (Mexico)
2011-04-15
The magnetic transition from mono- to multidomain magnetic states of cobalt clusters electrodeposited on highly oriented pyrolytic graphite electrodes was studied experimentally using Magnetic Force Microscopy. From these images, it was found that the critical size of the magnetic transition is dominated by the height rather than the diameter of the aggregate. This experimental behavior was found to be consistent with a theoretical single-domain ferromagnetic model that states that a critical height limits the monodomain state. By analyzing the clusters magnetic states as a function of their dimensions, magnetic exchange constant and anisotropy value were obtained and used to calculate other magnetic properties such as the exchange length, magnetic wall thickness, etc. Finally, a micromagnetic simulation study correctly predicted the experimental magnetic transition phase diagram. - Research highlights: > Electrodeposition of cobalt clusters. > Mono to multidomain magnetic transition. > Magnetic phase diagram.
International Nuclear Information System (INIS)
Rivera, M.; Rios-Reyes, C.H.; Mendoza-Huizar, L.H.
2011-01-01
The magnetic transition from mono- to multidomain magnetic states of cobalt clusters electrodeposited on highly oriented pyrolytic graphite electrodes was studied experimentally using Magnetic Force Microscopy. From these images, it was found that the critical size of the magnetic transition is dominated by the height rather than the diameter of the aggregate. This experimental behavior was found to be consistent with a theoretical single-domain ferromagnetic model that states that a critical height limits the monodomain state. By analyzing the clusters magnetic states as a function of their dimensions, magnetic exchange constant and anisotropy value were obtained and used to calculate other magnetic properties such as the exchange length, magnetic wall thickness, etc. Finally, a micromagnetic simulation study correctly predicted the experimental magnetic transition phase diagram. - Research highlights: → Electrodeposition of cobalt clusters. →Mono to multidomain magnetic transition. → Magnetic phase diagram.
Investigation of phase diagrams for cylindrical Ising nanotube using cellular automata
Astaraki, M.; Ghaemi, M.; Afzali, K.
2018-05-01
Recent developments in the field of applied nanoscience and nanotechnology have heightened the need for categorizing various characteristics of nanostructures. In this regard, this paper establishes a novel method to investigate magnetic properties (phase diagram and spontaneous magnetization) of a cylindrical Ising nanotube. Using a two-layer Ising model and the core-shell concept, the interactions within nanotube has been modelled. In the model, both ferromagnetic and antiferromagnetic cases have been considered. Furthermore, the effect of nanotube's length on the critical temperature is investigated. The model has been simulated using cellular automata approach and phase diagrams were constructed for different values of inter- and intra-layer couplings. For the antiferromagnetic case, the possibility of existence of compensation point is observed.
Studies on the phase diagram of Pb-Mo-O system
International Nuclear Information System (INIS)
Aiswarya, P.M.; Ganesan, Rajesh; Gnanasekaran, T.
2014-01-01
Liquid lead and Lead-Bismuth Eutectic (LBE) alloy are considered as spallation target and coolant in the accelerator driven systems and as candidate coolant in advanced nuclear reactors. Corrosion of the structural steel components in these liquid metal coolants can be minimized by the insitu formation of passive oxide layer on the steel surface under controlled oxygen concentration. A detailed knowledge of phase diagrams of Pb-M-O and Bi-M-O (M = Fe, Cr, Mo) systems and data on thermochemical properties of the ternary compounds of these systems are required for better understanding of composition and stability of these passive oxide films. In the present work, studies have been carried out to establish the ternary phase diagram of Pb-Mo-O system
Magnetic phase diagram of ErGe 1-xSi x (0
Thuéry, P.; El Maziani, F.; Clin, M.; Schobinger-Papamantellos, P.; Buschow, K. H. J.
1993-10-01
The composition-temperature magnetic phase diagram of ErGe 1- xSi x (0 0.40. For 0.17 ≥ x ≤ 0.55, a first-order transition occurs as function of the temperature between these two phases. For x ≥ 0.65, a lock-in transition takes place at TIC, leading from the wavevector ( k' x,0, k' z) to (1/2,0,1/2), as was already observed in ErSi. Finally, for x < 0.17 or 0.55 < x < 0.65, the wavevectors of the incommensurate phases characterized by (0,0, kz) or ( k' x,0, k' z) respectively remain unchanged in the whole temperature range below TN. For x≥0.65, a small amount of a magnetic phase characterized by the wavevector (0,0, 1/2) coexists with the main phases, below a Néel temperature T' N slightly lower than TN. In all cases, the erbium magnetic moments are colinear along the orthorhombic α-axis; the arrangement of the moments in the commensurate phases is the same as in ErSi and the incommensurate orderings correspond to sine-wave amplitude modulations. A brief account on the theoretical interpretation of this phase diagram is finally given.
Stress-temperature phase diagram of a ferromagnetic Ni-Mn-Ga shape memory alloy
International Nuclear Information System (INIS)
Chernenko, V.A.; Pons, J.; Cesari, E.; Ishikawa, K.
2005-01-01
A sequence of thermally and stress-induced intermartensitic transformations has been found in a Ni 52.0 Mn 24.4 Ga 23.6 single crystal, which have been confirmed by transmission electron microscopy through in situ cooling experiments. The stress-strain-temperature behavior under compression along the P and P crystallographic directions has also been studied for this compound and a stress-temperature phase diagram has been established
Directory of Open Access Journals (Sweden)
Romina Ruberto
2009-01-01
Full Text Available We report a classical computer-simulation study of the phase diagram of AlCl3 in the pressure-temperature (p, T plane, showing (i that melting from a layered crystal structure occurs into a molecular liquid at low (p, T and into a dissociated ionic liquid at high (p, T, and (ii that a broad transition from a molecular insulator to an ionic conductor takes place in the liquid state.
Tischer, Alexander; Auton, Matthew
2013-01-01
We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497
Phase diagram of structure of radial electric field in helical plasmas
International Nuclear Information System (INIS)
Toda, S.; Itoh, K.
2002-01-01
A set of transport equations in toroidal helical plasmas is analyzed, including the bifurcation of the radial electric field. Multiple solutions of E r for the ambipolar condition induces domains of different electric polarities. A structure of the domain interface is analyzed and a phase diagram is obtained in the space of the external control parameters. The region of the reduction of the anomalous transport is identified. (author)
Equilibrium phase diagram of the Ag-Au-Pb ternary system
International Nuclear Information System (INIS)
Hassam, S.; Bahari, Z.
2005-01-01
The phase diagram of the ternary system Ag-Au-Pb has been established using differential thermal analysis and X-ray powder diffraction analysis. Four vertical sections were studied: X Pb = 0.40, X Au /X Pb = 1/3, X Ag /X Au = 4/1 and X Ag /X Au = 1/1. Two ternary transitory peritectics and one ternary eutectic were characterized. A schematic representation of the ternary equilibria is given
Hydrogen in niobium, tantalum, and vanadium: Structures, phase diagrams, and morphologies
International Nuclear Information System (INIS)
Schober, T.
1978-07-01
The paper discusses basic aspects of the reactions between the metals niobium, tantalum, vanadium, and hydrogen or deuterium. After an introduction to problems of preparation experimental technqiues for the investigation of hydrides are presented. The possible hydride structures are discussed. With vanadium, there are great differences between the structures of hydrides and deuterides. Detailed mention is also made of recent measurements of the NGH, TaH, VH, and VD phase diagrams. (orig./WBU) [de
Experimental study of the ternary Ag-Cu-In phase diagram
International Nuclear Information System (INIS)
Bahari, Zahra; Elgadi, Mohamed; Rivet, Jacques; Dugue, Jerome
2009-01-01
The phase diagram of the Ag-Cu-In system was investigated using powder X-ray diffraction (XRD), differential scanning calorimetry (DSC) and electron probe microanalysis (EPMA). Two isothermal sections (at 510 and 607 deg. C) and 15 isopletic sections were studied. The results showed seven ternary peritectics, one ternary eutectic and one ternary metatectic. A complete reaction scheme was constructed, the valleys were drawn and the liquidus surfaces were derived from DSC data in the entire composition range.
Experimental study of the ternary Ag-Cu-In phase diagram
Energy Technology Data Exchange (ETDEWEB)
Bahari, Zahra [Laboratoire de chimie physique et minerale, Faculte des sciences pharmaceutiques et biologiques, Universite Paris Descartes, avenue de l' Observatoire, 75006 Paris (France); Laboratoire de chimie du solide mineral (LCSM), Faculte des sciences, Universite Mohamed 1er, Route Sidi Maafa, B.P. 524, Oujda, Maroc (Morocco); Elgadi, Mohamed [Laboratoire de chimie du solide mineral (LCSM), Faculte des sciences, Universite Mohamed 1er, Route Sidi Maafa, B.P. 524, Oujda, Maroc (Morocco); Rivet, Jacques [Laboratoire de chimie physique et minerale, Faculte des sciences pharmaceutiques et biologiques, Universite Paris Descartes, avenue de l' Observatoire, 75006 Paris (France); Dugue, Jerome [Laboratoire de chimie physique et minerale, Faculte des sciences pharmaceutiques et biologiques, Universite Paris Descartes, avenue de l' Observatoire, 75006 Paris (France)], E-mail: jerome.dugue@univ-paris5.fr
2009-05-27
The phase diagram of the Ag-Cu-In system was investigated using powder X-ray diffraction (XRD), differential scanning calorimetry (DSC) and electron probe microanalysis (EPMA). Two isothermal sections (at 510 and 607 deg. C) and 15 isopletic sections were studied. The results showed seven ternary peritectics, one ternary eutectic and one ternary metatectic. A complete reaction scheme was constructed, the valleys were drawn and the liquidus surfaces were derived from DSC data in the entire composition range.
Phase diagram of Se-CaIn4Se7 system
International Nuclear Information System (INIS)
Musaeva, R.I.; Aliev, I.I; Ismailova, F.I; Aliev, A.A
2011-01-01
Full text: The Se-CaIn 4 Se 7 system has been studied using methods of differential thermal analysis, X-ray diffraction, micro structural analysis, density measurements and its phase diagram has been constructed. It has been established that the section Se-CaIn 4 Se 7 is a quasibinary section of the ternary system Ca-In-Se. At room temperature, on the basis of CaIn 2 Se 4 and Se no solid solution has been found
Energy Technology Data Exchange (ETDEWEB)
Kaur, S; Kamal, R [Punjabi Univ., Patiala (India). Dept. of Physics
1977-09-01
Study of phase diagram and accompanying solid state transformations is essential to determine the best possible composition, manufacturing techniques and physical properties of an alloy. A simple technique having wide applications in metallurgical industry is to study the temperature--time curve of the alloy undergoing cooling with an uniform rate. An experiment which uses this technique is described. It is widely applicable in the fields of materials science, applied solid state physics, physical metallurgy and physical chemistry.
Phase Diagrams of the Aqueous Two-Phase Systems of Poly(ethylene glycol/Sodium Polyacrylate/Salts
Directory of Open Access Journals (Sweden)
Adalberto Pessoa Junior
2011-03-01
Full Text Available Aqueous two-phase systems consisting of polyethylene glycol (PEG, sodium polyacrylate (NaPAA, and a salt have been studied. The effects of the polymer size, salt type (NaCl, Na2SO4, sodium adipate and sodium azelate and salt concentrations on the position of the binodal curve were investigated. The investigated PEG molecules had a molar mass of 2,000 to 8,000 g/mol, while that of NaPAA was 8,000 g/mol. Experimental phase diagrams, and tie lines and calculated phase diagrams, based on Flory-Huggins theory of polymer solutions are presented. Due to strong enthalpic and entropic balancing forces, the hydrophobicity of the added salt has a strong influence on the position of the binodal, which could be reproduced by model calculations.
Thin film phase diagram of iron nitrides grown by molecular beam epitaxy
Gölden, D.; Hildebrandt, E.; Alff, L.
2017-01-01
A low-temperature thin film phase diagram of the iron nitride system is established for the case of thin films grown by molecular beam epitaxy and nitrided by a nitrogen radical source. A fine-tuning of the nitridation conditions allows for growth of α ‧ -Fe8Nx with increasing c / a -ratio and magnetic anisotropy with increasing x until almost phase pure α ‧ -Fe8N1 thin films are obtained. A further increase of nitrogen content below the phase decomposition temperature of α ‧ -Fe8N (180 °C) leads to a mixture of several phases that is also affected by the choice of substrate material and symmetry. At higher temperatures (350 °C), phase pure γ ‧ -Fe4N is the most stable phase.
450 {sup o}C isothermal section of the Fe-Zn-Si ternary phase diagram
Energy Technology Data Exchange (ETDEWEB)
Su, Xuping [Inst. of Materials Research, School of Mechanical Engineering, Xiangtan Univ., Xiangtan, Hunan (China); Univ. of Toronto, Dept. of Materials Science and Engineering, Toronto, Ontario (Canada); Tang, Nai-Yong [Cominco Ltd., Product Technology Centre, Mississauga, Ontario (Canada); Toguri, J.M. [Univ. of Toronto, Dept. of Materials Science and Engineering, Toronto, Ontario (Canada)
2001-07-01
The 450 {sup o}C isothermal section of the Fe-Zn-Si ternary phase diagram has been determined experimentally using optical microscopy, scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectroscopy (EDS) and X-ray diffractometry. The focus of the work has been concentrated on the Zn-rich corner which is relevant to general galvanizing. The present study has confirmed the existence of the equilibrium state between the liquid, the {zeta} phase and the FeSi phase. This three phase equilibrium state prevents the equilibrium between the liquid and the {delta} phase suggested by some researchers. Experimental results indicate that Si solubility in all four binary Zn-Fe compounds is limited. The Fe solubility in molten Zn was found to decrease with increasing Si content in the melt. The liquid phase boundary was determined using a model based phenomenological approach. (author)
Revision of the Ge–Ti phase diagram and structural stability of the new phase Ge4Ti5
International Nuclear Information System (INIS)
Bittner, Roland W.; Colinet, Catherine; Tedenac, Jean-Claude; Richter, Klaus W.
2013-01-01
Highlights: •New compound Ge 4 Ti 5 found by experiments and by DFT ground state calculations. •Enthalpies of formation calculated for different Ge–Ti compounds. •Modifications of the Ge–Ti phase diagram suggested. -- Abstract: The binary phase diagram Ge–Ti was investigated experimentally by powder X-ray diffraction, scanning electron microscopy including EDX analysis, and differential thermal analysis. Total energies of the compounds GeTi 3 , GeTi 2 , Ge 3 Ti 5 , Ge 4 Ti 5 , Ge 5 Ti 6 , GeTi and Ge 2 Ti were calculated for various structure types employing electronic density-functional theory (DFT). Experimental studies as well as electronic calculations show the existence of a new phase Ge 4 Ti 5 (Ge 4 Sm 5 -type, oP36, Pnma) which is formed in a solid state reaction Ge 3 Ti 5 + Ge 5 Ti 6 = Ge 4 Ti 5 . In addition, a significant homogeneity range was observed for the compound Ge 3 Ti 5 and the composition of the liquid phase in the eutectic reaction L = Ge + Ge 2 Ti was found to be at significant higher Ge-content (97.5 at.% Ge) than reported in previous studies. Based on these new results, a modified phase diagram Ge–Ti is suggested. The zero-temperature lattice parameters and the formation enthalpies determined by DTF calculations were found to be in good agreement with experimental data
Magnetization plateaus and phase diagrams of the Ising model on the Shastry–Sutherland lattice
Energy Technology Data Exchange (ETDEWEB)
Deviren, Seyma Akkaya, E-mail: sadeviren@nevsehir.edu.tr
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. - Highlights: • Magnetization properties of spin-1/2 Ising model on SS lattice are investigated. • The magnetization plateaus of the 1/9, 1/8, 1/3 and 1/2 are observed. • The phase diagrams of the model are constructed in two different planes. • The model exhibits the tricitical and zero-temperature critical points. • The reentrant behavior is obtained whenever model displays two Neel temperatures.
Phase diagram of the Fe-Sn-Zr system at 800 °C
International Nuclear Information System (INIS)
Nieva, N.; Corvalán, C.; Jiménez, M.J.; Gómez, A.; Arreguez, C.; Joubert, J.-M.; Arias, D.
2017-01-01
New experimental results on the Fe-Sn-Zr phase diagram at 800 °C are presented, particularly in the central, Fe rich and Sn rich regions of the Gibbs triangle. Seven ternary alloys were designed, produced and examined by different techniques: optical and scanning electron microscopy, semi-quantitative microanalysis, quantitative microanalysis and X-ray diffraction. The results of this work and previous experimental data were used to determine the phase diagram section at 800 °C which contains at least five ternary compounds: Fe 6 Sn 6 Zr, Y, X′, θ and C36. - Highlights: •A phase diagram of Fe-Sn-Zr system at 800 °C is proposed. •The isothermal section of Fe-Sn-Zr system at 800 °C and that at 900 °C determined previously allow reliable extrapolations at low temperatures. •The study at different temperatures (900 °C and 800 °C in this case) is highly desirable because it allows the separation between enthalpic and entropic effects in a future Calphad modelling.
Phase diagram of the Fe-Sn-Zr system at 800 °C
Energy Technology Data Exchange (ETDEWEB)
Nieva, N. [Laboratorio de Física del Sólido, Departamento de Física, Facultad de Ciencias Exactas y Tecnología, Universidad Nacional de Tucumán (Argentina); Corvalán, C., E-mail: corvalan@cnea.gov.ar [Gerencia de Materiales, Comisión Nacional de Energía Atómica Argentina (CNEA), Universidad Nacional de Tres de Febrero, Argentina, CONICET, Consejo Nacional de Ciencia y Técnica (Argentina); Jiménez, M.J. [IFISUR, CONICET, Departamento de Física, Universidad Nacional del Sur, Bahía Blanca (Argentina); Gómez, A. [Grupo LMFAE – PPFAE, Centro Atómico Ezeiza, Comisión Nacional de Energía Atómica (Argentina); Arreguez, C. [Laboratorio de Física del Sólido, Departamento de Física, Facultad de Ciencias Exactas y Tecnología, Universidad Nacional de Tucumán (Argentina); Joubert, J.-M. [Chimie Métallurgique des Terres Rares (CMTR), Institut de Chimie et des Matériaux Paris-Est (ICMPE), CNRS, Université Paris-Est Créteil, 2-8 rue Henri Dunant, 94320 Thiais Cedex (France); Arias, D. [Instituto de Tecnología J. Sabato, Universidad Nacional de San Martín-CNEA (Argentina)
2017-04-15
New experimental results on the Fe-Sn-Zr phase diagram at 800 °C are presented, particularly in the central, Fe rich and Sn rich regions of the Gibbs triangle. Seven ternary alloys were designed, produced and examined by different techniques: optical and scanning electron microscopy, semi-quantitative microanalysis, quantitative microanalysis and X-ray diffraction. The results of this work and previous experimental data were used to determine the phase diagram section at 800 °C which contains at least five ternary compounds: Fe{sub 6}Sn{sub 6}Zr, Y, X′, θ and C36. - Highlights: •A phase diagram of Fe-Sn-Zr system at 800 °C is proposed. •The isothermal section of Fe-Sn-Zr system at 800 °C and that at 900 °C determined previously allow reliable extrapolations at low temperatures. •The study at different temperatures (900 °C and 800 °C in this case) is highly desirable because it allows the separation between enthalpic and entropic effects in a future Calphad modelling.
Dark energy in six nearby galaxy flows: Synthetic phase diagrams and self-similarity
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.
Sanghvi, S P; Nairn, J G
1991-04-01
Phase diagrams were prepared to indicate the region of microcapsule formation for the following system: cellulose acetate trimellitate, light mineral oil, and the solvent mixture (acetone:ethanol), using chloroform as the hardening agent. The effect of sorbitan monoleate, sorbitan monolaurate, and sorbitan trioleate on the region of the phase diagram for the formation of microcapsules was investigated. The results indicate that microcapsules are readily formed when the polymer concentration is in the 0.5-1.5% range and the solvent concentration is in the 5-10% range. Aggregation of microcapsules was minimized by using lower solvent concentration. Low concentrations of sorbitan monooleate in mineral oil (less than or equal to 1%) gave products that had smoother coats and more uniform particle size. Surfactants with low hydrophile:lipophile balance produced larger regions on the phase diagram for microencapsulation compared with a surfactant with higher hydrophile:lipophile balance. A mechanism for microencapsulation is described. Tartrazine microcapsules produced using different concentrations of surfactant were tested for dissolution characteristics in both acidic and neutral conditions. Tartrazine-containing microcapsules prepared by using 3% sorbitan monooleate had the lowest release in acidic conditions. The effect of surfactant and formulation concentration on microcapsule size was studied by analyzing the particle size distribution for both blank and tartrazine-containing microcapsules. The smallest microcapsule size was obtained when the sorbitan monooleate concentration was 3%. It appears that there is an upper limit for the surfactant concentration that could be used to achieve successful microencapsulation.
The mechanism of vapor phase hydration of calcium oxide: implications for CO2 capture.
Kudłacz, Krzysztof; Rodriguez-Navarro, Carlos
2014-10-21
Lime-based sorbents are used for fuel- and flue-gas capture, thereby representing an economic and effective way to reduce CO2 emissions. Their use involves cyclic carbonation/calcination which results in a significant conversion reduction with increasing number of cycles. To reactivate spent CaO, vapor phase hydration is typically performed. However, little is known about the ultimate mechanism of such a hydration process. Here, we show that the vapor phase hydration of CaO formed after calcination of calcite (CaCO3) single crystals is a pseudomorphic, topotactic process, which progresses via an intermediate disordered phase prior to the final formation of oriented Ca(OH)2 nanocrystals. The strong structural control during this solid-state phase transition implies that the microstructural features of the CaO parent phase predetermine the final structural and physicochemical (reactivity and attrition) features of the product hydroxide. The higher molar volume of the product can create an impervious shell around unreacted CaO, thereby limiting the efficiency of the reactivation process. However, in the case of compact, sintered CaO structures, volume expansion cannot be accommodated in the reduced pore volume, and stress generation leads to pervasive cracking. This favors complete hydration but also detrimental attrition. Implications of these results in carbon capture and storage (CCS) are discussed.
Pseudo-ternary phase diagram in the Na2O-Na2O2-NaOH system
International Nuclear Information System (INIS)
Saito, Jun-ichi; Tendo, Masayuki; Aoto, Kazumi
1997-10-01
Generally, the phase diagrams are always used to understand the present state of compounds at certain temperature. In order to understand the corrosion behavior of structural material for FBR by main sodium compounds (Na 2 O, Na 2 O 2 and NaOH), it is very important to comprehend the phase diagrams of their compounds. However, only Na 2 O-NaOH pseudo-binary phase diagram had been investigated previously in this system. There is no study of other pseudo-binary or ternary phase diagrams in the Na 2 O-Na 2 O 2 -NaOH system. In this study, in order to clarify the present states of their compounds at certain temperatures, the pseudo-binary and ternary phase diagrams in the Na 2 O-Na 2 O 2 -NaOH system were prepared. A series of thermal analyses with binary and ternary component system has been carried out using the differential scanning calorimetry (DSC). The liquidus temperature and ternary eutectic temperatures were confirmed by these measurements. The beneficial indications for constructing phase diagrams were obtained from these experiments. On the basis of these results, the interaction parameters between compounds which were utilized for the Thermo-Calc calculation were optimized. Thermo-Calc is one of thermodynamic calculation software. Consequently the accurate pseudo-binary and ternary phase diagrams were indicated using the optimized parameters. (author)
International Nuclear Information System (INIS)
Vega, C; Sanz, E; Abascal, J L F; Noya, E G
2008-01-01
In this review we focus on the determination of phase diagrams by computer simulation, with particular attention to the fluid-solid and solid-solid equilibria. The methodology to compute the free energy of solid phases will be discussed. In particular, the Einstein crystal and Einstein molecule methodologies are described in a comprehensive way. It is shown that both methodologies yield the same free energies and that free energies of solid phases present noticeable finite size effects. In fact, this is the case for hard spheres in the solid phase. Finite size corrections can be introduced, although in an approximate way, to correct for the dependence of the free energy on the size of the system. The computation of free energies of solid phases can be extended to molecular fluids. The procedure to compute free energies of solid phases of water (ices) will be described in detail. The free energies of ices Ih, II, III, IV, V, VI, VII, VIII, IX, XI and XII will be presented for the SPC/E and TIP4P models of water. Initial coexistence points leading to the determination of the phase diagram of water for these two models will be provided. Other methods to estimate the melting point of a solid, such as the direct fluid-solid coexistence or simulations of the free surface of the solid, will be discussed. It will be shown that the melting points of ice Ih for several water models, obtained from free energy calculations, direct coexistence simulations and free surface simulations agree within their statistical uncertainty. Phase diagram calculations can indeed help to improve potential models of molecular fluids. For instance, for water, the potential model TIP4P/2005 can be regarded as an improved version of TIP4P. Here we will review some recent work on the phase diagram of the simplest ionic model, the restricted primitive model. Although originally devised to describe ionic liquids, the model is becoming quite popular to describe the behavior of charged colloids
Hydration and phase separation of polyethylene glycol in copolymers of tyrosine derived carbonates.
Sanjeeva Murthy, N.; Wang, Wenjie; Kohn, Joachim
2009-03-01
Effect of PEG fraction and its block size on the temperature-induced phase transitions and the hydration-induced phase separation were investigated in a copolymer of desaminotyrosyl tyrosine ethyl ester (DTE) and PEG using simultaneous SAXS/WAXS/DSC. The PEG segments crystallized when the block size was at least 2000 Daltons and present at ˜ 40 wt%, and raised the Tg of the polymer by ˜ 15 ^oC. The PEG blocks in dry polymers with up to 50 wt% PEG, even when crystalline, were found to be uniformly distributed with no evidence of phase separation at 10 nm length scales. The non-iodinated PEG-rich sample with 30 mole% PEG2k showed the lower critical solution temperature (LCST) behavior with PEG blocks forming a separate phase above -21 ^oC. In the iodinated version of this polymer, the PEG2k blocks were phase separated in the solid phase. In all samples, whether PEG was crystalline or not, hydration induced PEG to separate into 15 nm hydrated domains. Phase behavior was dependent on whether poly(DTE) or the PEG was the major (matrix) phase. Changes in the mobility of the chains brought about by water-mediated hydrogen-bonding, and modulated by heat, appear to be the common underlying explanation for the range of observed phase behavior.
Cluster Mean-Field Approach to the Steady-State Phase Diagram of Dissipative Spin Systems
Directory of Open Access Journals (Sweden)
Jiasen Jin
2016-07-01
Full Text Available 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 XYZ 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.
Phase diagram study of a dimerized spin-S zig–zag ladder
International Nuclear Information System (INIS)
Matera, J M; Lamas, C A
2014-01-01
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. (paper)
Experimental investigation and thermodynamic calculations of the Bi–In–Ni phase diagram
International Nuclear Information System (INIS)
Premović, Milena; Minić, Duško; Manasijević, Dragan; Ćosović, Vladan; Živković, Dragana; Dervišević, Irma
2015-01-01
Highlights: • Calculated constitutive binary system based on literature data. • Experimentally determined (DTA) temperatures of phase transformations compared with analytical calculation. • Definition of several vertical sections. • Calculated horizontal section, confirmed by experimental SEM–EDS and XRD method. • Calculated liquidus surface projection and determined invariant reaction occurred in ternary Bi–In–Ni system. - Abstract: Phase diagram of the Bi–In–Ni ternary system was investigated using differential thermal analysis (DTA), scanning electron microscopy (SEM) with energy dispersive spectrometry (EDS), and X-ray powder diffraction (XRD) analysis. Experimentally obtained results were compared with the results of thermodynamic calculation of phase equilibria based on calculation of phase diagram (CALPHAD) method and literature data. Phase transition temperatures of alloys with overall compositions along three selected vertical sections In–Bi 0.8 Ni 0.2 , x(Bi) = 0.6 and Bi–In 0.5 Ni 0.5 were measured by DTA. Liquidus temperatures were experimentally determined and compared with the results of thermodynamic calculation. Identification of coexisting phases in samples equilibrated at 100 °C, 300 °C and 350 °C was carried out using SEM–EDS and XRD methods. The obtained results were compared with the calculated isothermal sections of the Bi–In–Ni ternary system at corresponding temperatures. Calculated liquidus projection and invariant equilibria of the Bi–In–Ni ternary system were presented
Experimental investigation and thermodynamic calculations of the Ag–Bi–Ga phase diagram
International Nuclear Information System (INIS)
Minić, Duško; Premović, Milena; Manasijević, Dragan; Ćosović, Vladan; Živković, Dragana; Marković, Aleksandar
2015-01-01
Phase diagram of the Ag–Bi–Ga ternary system was investigated using differential thermal analysis (DTA), scanning electron microscopy (SEM) with energy dispersive spectrometry (EDS), and x-ray powder diffraction (XRD) methods. Experimentally obtained results were compared with the results of thermodynamic prediction of phase equilibria based on calculation of phase diagram (CALPHAD) method. Phase transition temperatures of alloys with overall compositions along three selected vertical sections Ag–Bi 50 Ga 50 , Bi–Ag 50 Ga 50 and Ga–Ag 50 Bi 50 were measured by DTA. Liquidus temperatures were experimentally determined and compared with the results of thermodynamic calculation. Identification of coexisting phases in samples equilibrated at 200 °C was carried out using SEM-EDS and XRD methods. Obtained results were compared with the calculated isothermal section of the Ag–Bi–Ga ternary system at corresponding temperature. Calculated liquidus projection and invariant equilibria of the Ag–Bi–Ga ternary system were presented. The obtained values were found to be in a close agreement. - Highlights: • Calculated constitutive binary system based on literature data. • Experimentally determined (DTA) temperatures of phase transformations compared with analytical calculation. • Definition of three vertical sections Ag–Bi 50 Ga 50 , Bi–Ag 50 Ga 50 and Ga–Ag 50 Bi 50 . • Calculated horizontal section at 200 °C, confirmed by experimental SEM-EDS and XRD method. • Calculated liquidus surface projection and determined invariant reaction occurred in ternary Ag–Bi–Ga system
Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis
Paula Leite, Rodolfo; Santos-Flórez, Pedro Antonio; de Koning, Maurice
2017-09-01
Using molecular dynamics simulations and nonequilibrium thermodynamic-integration techniques we compute the Helmholtz free energies of the body-centered-cubic (bcc), face-centered-cubic (fcc), hexagonal close-packed, and fluid phases of the Uhlenbeck-Ford model (UFM) and use the results to construct its phase diagram. The pair interaction associated with the UFM is characterized by an ultrasoft, purely repulsive pair potential that diverges logarithmically at the origin. We find that the bcc and fcc are the only thermodynamically stable crystalline phases in the phase diagram. Furthermore, we report the existence of two reentrant transition sequences as a function of the number density, one featuring a fluid-bcc-fluid succession and another displaying a bcc-fcc-bcc sequence near the triple point. We find strong resemblances to the phase behavior of other soft, purely repulsive systems such as the Gaussian-core model (GCM), inverse-power-law, and Yukawa potentials. In particular, we find that the fcc-bcc-fluid triple point and the phase boundaries in its vicinity are in good agreement with the prediction supplied by a recently proposed corresponding-states principle [J. Chem. Phys. 134, 241101 (2011), 10.1063/1.3605659; Europhys. Lett. 100, 66004 (2012), 10.1209/0295-5075/100/66004]. The particularly strong resemblance between the behavior of the UFM and GCM models are also discussed.
Superior thermoelectric response in the 3R phases of hydrated NaxRhO2
Saeed, Y.; Singh, Nirpendra; Schwingenschlö gl, Udo
2014-01-01
Density functional theory is used to investigate the thermoelectric properties of the 3R phases of NaxRhO2 for different Na vacancy configurations and concentrations. As compared to the analogous 2H phases, the modified stacking of the atomic layers in the 3R phases reduces the interlayer coupling. As a consequence, the 3R phases are found to be superior in the technologically relevant temperature range. The Rh d3z2-r2 orbitals still govern the valence band maxima and therefore determine the transport properties. A high figure of merit of 0.35 is achieved in hydrated Na0.83RhO2 at 580 K by water intercalation, which is 34% higher than in the non-hydrated phase.
Superior thermoelectric response in the 3R phases of hydrated NaxRhO2
Saeed, Y.
2014-03-17
Density functional theory is used to investigate the thermoelectric properties of the 3R phases of NaxRhO2 for different Na vacancy configurations and concentrations. As compared to the analogous 2H phases, the modified stacking of the atomic layers in the 3R phases reduces the interlayer coupling. As a consequence, the 3R phases are found to be superior in the technologically relevant temperature range. The Rh d3z2-r2 orbitals still govern the valence band maxima and therefore determine the transport properties. A high figure of merit of 0.35 is achieved in hydrated Na0.83RhO2 at 580 K by water intercalation, which is 34% higher than in the non-hydrated phase.
Study on mutual diffusion and phase diagram in the Ni-Ta system
International Nuclear Information System (INIS)
Pimenov, V.N.; Ugaste, Yu.Eh.; Akkushkarova, K.A.
1977-01-01
The mutual diffusion in the Ni-Ta system has been investigated with a view of refining the constitutional diagram. The mutual diffusion factors and their effective values in the various phases and the diffusion activation energies are calculated. Given are the dependences of the phase growth constants and the mutual diffusion factors upon the temperature. The existence of five new phases Ta 2 Ni, TaNi, TaNi 2 , TaNi 3 , TaNi 8 has been discovered in the range of temperatures between 1150 and 1300 deg C. It is established that all the phases have a small concentration range of existence. It is noted that the diffusion characteristics in the phases (mutual diffusion factor and activation energy) differ widely, but fail to correlate with their melting points
Quantum phase diagram of the integrable px+ipy fermionic superfluid
DEFF Research Database (Denmark)
Rombouts, Stefan; Dukelsky, Jorge; Ortiz, Gerardo
2010-01-01
transition, separating a strong-pairing from a weak-pairing phase. The mean-field solution allows to connect these results to other models with px+ipy pairing order. We define an experimentally accessible characteristic length scale, associated with the size of the Cooper pairs, that diverges......We determine the zero-temperature quantum phase diagram of a px+ipy pairing model based on the exactly solvable hyperbolic Richardson-Gaudin model. We present analytical and large-scale numerical results for this model. In the continuum limit, the exact solution exhibits a third-order quantum phase...... at the transition point, indicating that the phase transition is of a confinement-deconfinement type without local order parameter. We propose an experimental measurement to detect the transition. We show that this phase transition is not limited to the px+ipy pairing model but can be found in any representation...
An investigation of the Pd-Ag-Ru-Gd quaternary system phase diagram
International Nuclear Information System (INIS)
Zhang Kanghou; Xu Yun
2005-01-01
On the basis of the Ag-Pd-Gd, Ag-Ru-Gd and Pd-Ru-Gd ternary systems, the partial phase diagram of Pd-Ag-Ru-Gd (Gd 3 Gd and Ag 51 Gd 14 ; five two-phase regions: Pd(Ag) + (Ru), Pd(Ag) + Ag 51 Gd 14 (Ru) + Ag 51 Gd 14 , Pd(Ag) + Pd 3 Gd and (Ru) + Pd 3 Gd; three three-phase regions: Pd(Ag) + Pd 3 Gd + (Ru), Pd(Ag) + Ag 51 Gd 14 + (Ru) and (Ru) + Ag 51 Gd 14 + Pd 3 Gd; one four-phase region Pd(Ag) + (Ru) + Ag 51 Gd 14 + Pd 3 Gd. No new quaternary intermetallic phase has been found
Tuning the phase diagrams: the miscibility studies of multilactate liquid crystalline compounds
Czech Academy of Sciences Publication Activity Database
Bubnov, Alexej; Tykarska, M.; Hamplová, Věra; Kurp, K.
2016-01-01
Roč. 89, č. 9 (2016), s. 885-893 ISSN 0141-1594 R&D Projects: GA ČR GA13-14133S; GA MŠk(CZ) LD14007; GA ČR GA15-02843S Grant - others:EU - ICT(XE) COST Action IC1208 Institutional support: RVO:68378271 Keywords : miscibility study * binary mixture * polar smectic phase * lactic acid derivative * miscibility study * phase diagram * self-assembling behaviour Subject RIV: JJ - Other Materials Impact factor: 1.060, year: 2016
Studies on the phase diagram of LiBr-SrBr2 system
International Nuclear Information System (INIS)
Mahendran, K.H.; Sujatha, K.; Sridharan, R.; Gnanasekaran, T.
2003-01-01
Binary LiBr-SrBr 2 system was investigated using differential scanning calorimetry (DSC) and the equilibrium phases at different compositions were identified using X-ray diffraction (XRD). This system has a compound LiSr 2 Br 5 , and exhibits a eutectic reaction between this compound and LiBr at 434 deg. C and the eutectic has a composition of 35 mol% SrBr 2 . The compound LiSr 2 Br 5 undergoes peritectic decomposition at 484 deg. C. From the DSC and XRD results, phase diagram of the LiBr-SrBr 2 system is constructed
± J D-vector spin glass phase diagram and critical behaviour
International Nuclear Information System (INIS)
Coutinho, S.; Lyra, M.L.
1988-01-01
The phase diagram and the correlation length exponents of the ± J D-Vector Spin-Glass model are studied in the framework of the real space mean field renormalization group method. The boundary between the spin-glass (SG) and the ferromagnetic (F) phases is obtained from the renormalization flow equations and shows a reentrant behaviour over the SG region. This re-entrance increases smoothly with the coordination number. Analytical expressions for the thermal and the correlation length exponents are calculated straight forwardly for all fixed points and figures are presented and compared with availables results from other methods and data. (author) [pt
Yavuz, Aykut Evren; Masalci, Özgür; Kazanci, Nadide
2014-11-01
Morphological properties of tetradecyltrimethylammonium bromide (TTAB) + water + octanol system in different concentrations have been studied. In the process, isotropic phase (L1) and nematic calamitic (NC), nematic discotic (ND), hexagonal E and lamellar D anizotropic mesophases have been determined by polarizing microscopy method and partial ternary phase diagram of the system set up. Textural properties of the anisotropic mesophases of the system have been discussed and their birefringence values measured. Mechanical deformation has been applied to the mesophases. The textural properties and the birefringence values have been observed to be changed by the deformation, after and before which changes have been compared.
Numerical insights into the phase diagram of p-atic membranes with spherical topology
DEFF Research Database (Denmark)
Hansen, Allan Grønhøj; Ramakrishnan, N.; Sunil Kumar, P. B.
2017-01-01
Abstract.: The properties of self-avoiding p-atic membranes restricted to spherical topology have been studied by Monte Carlo simulations of a triangulated random surface model. Spherically shaped p-atic membranes undergo a Kosterlitz-Thouless transition as expected with topology induced mutually...... of disclinations. We confirm the proposed buckling of disclinations in the p-atic ordered phase, while the expected associated disordering (crumpling) transition at low bending rigidities is absent in the phase diagram. Graphical abstract: [Figure not available: see fulltext.]...
Sintering of YBaCu0, implications of the phase diagram
International Nuclear Information System (INIS)
Gervais, M.; Douy, A.; Dubois, B.; Coutures, J.P.; Odier, P.
1989-01-01
The motivations of this experimental work are to underline the implications between the phases diagram constitution and the sintering of YBaCu0 superconductors. This preliminary work is focussed on the solid → liquid transformations of this system, in the vicinity of the (123) phase. Two transformations are observed at 915 and 935 0 C depending of the composition of the compound. They both have an important role on the sintering process and the chemical homogeneity of the ceramic. No such transformations seems to occur in the domain (123)-(211)-BaCu0 2 , the sintered sample has therefore a better chemical homogeneity [fr
New mean-field calculations for the phase diagram of the Annni model
International Nuclear Information System (INIS)
Tome, T.; Salinas, S.R.A.
1987-01-01
A variational procedure, with the inclusion of some spin fluctuations, to go beyond the standard layer-by-layer mean-field calculations for the T-p phase diagram of the ANNNI model is used. The high temperature region is studied analytically. The transition lines meet smoothly at the Lifshitz point, which is an inflection point of the second-order paramagnetic border. At low temperature, these numerical resuls confirm the stability of the main commensurate phases and show a quantitative trend towards the preductions f the Monte Carlo analyses. (author) [pt
Ammonia-water phase diagram and its implications for icy satellites
International Nuclear Information System (INIS)
Johnson, M.L.; Nicol, M.
1986-01-01
A Holzapfel-type diamond anvil cell is used to determine the NH 3 - H 2 O phase diagram in the region from 0 to 33 mole percent NH 3 , 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, NH 3 .H 2 O; and ammonia dihydrate NH 3 . 2 H 2 O. 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
Phase diagrams of the ternary alloy with a single-ion anisotropy in the mean-field approximation
International Nuclear Information System (INIS)
Dely, J.; Bobak, A.
2006-01-01
The phase diagram of the AB p C 1-p ternary alloy consisting of Ising spins S A =32, S B =2, and S C =52 is investigated by the use of a mean-field theory based on the Bogoliubov inequality for the Gibbs free energy. The effect of the single-ion anisotropy on the phase diagrams is discussed by changing values of the parameters in the model Hamiltonian and comparison is made with the recently reported finite-temperature phase diagrams for the ternary alloy having spin S B =1
Phase equilibrium measurements of structure II clathrate hydrates of hydrogen with various promoters
Torres Trueba, A.; Rovetto, L.J.; Florusse, L.J.; Kroon, M.C.; Peters, C.J.
2011-01-01
Phase equilibrium measurements of single and mixed organic clathrate hydrates with hydrogen were determined within a pressure range of 2.0–14.0 MPa. The organic compounds studied were furan, 2,5-dihydrofuran, tetrahydropyran, 1,3-dioxolane and cyclopentane. These organic compounds are known to form
Phase Diagram in a Random Mixture of Two Antiferromagnets with Competing Spin Anisotropies. I
Someya, Yoshiko
1981-12-01
The phase diagram of a random mixture of two antiferromagnets with competing spin anisotropies (A1-xBx) has been analyzed by extending the theory of Matsubara and Inawashiro, and Oguchi and Ishikawa. In the model assumed, the anisotropy energies are expressed by the anisotropic exchange interactions. According to this formulation, it has been shown that the concentration dependence of TN becomes a function of \\includegraphics{dummy.eps}, where P, Q=A, B; SP is a magnitude of P-spin, and JPQη is a η component of exchange integral between P- and Q-spin). Further, the phase boundary between an AF phase and an OAF (oblique antiferromagnetic) phase at T{=}0 K has been shown to be determined by α({\\equiv}SB/SA), if \\includegraphics{dummy.eps} are given. The obtained phase diagrams for Fe1-xCoxCl2, K2Mn1-xFexF4 and Fe1-xCoxCl2\\cdot2H2O are compared with the experimental ones.
Using CCT Diagrams to Optimize the Composition of an As-Rolled Dual-Phase Steel
Coldren, A. Phillip; Eldis, George T.
1980-03-01
A continuous-cooling transformation (CCT) diagram study was conducted for the purpose of optimizing the composition of a Mn-Si-Cr-Mo as-rolled dual-phase (ARDP) steel. The individual effects of chromium, molybdenum, and silicon on the allowable cooling rates were determined. On the basis of the CCT diagram study and other available information, an optimum composition was selected. Data from recent mill trials at three steel companies, involving steels with compositions in or near the newly recommended range, are presented and compared with earlier mill trial data. The comparison shows that the optimized composition is highly effective in making the steel's properties more uniform and reproducible in the as-rolled condition.
Analytical Determining Of The Steinmetz Equivalent Diagram Elements Of Single-Phase Transformer
Directory of Open Access Journals (Sweden)
T. Aly Saandy
2015-08-01
Full Text Available This article presents to an analytical calculation methodology of the Steinmetz Equivalent Diagram Elements applied to the prediction of Eddy current loss in a single-phase transformer. Based on the electrical circuit theory the active and reactive powers consumed by the core are expressed analytically in function of the electromagnetic parameters as resistivity permeability and the geometrical dimensions of the core. The proposed modeling approach is established with the duality parallel series. The equivalent diagram elements empirically determined by Steinmetz are analytically expressed using the expressions of the no loaded transformer consumptions. To verify the relevance of the model validations both by simulations with different powers and measurements were carried out to determine the resistance and reactance of the core. The obtained results are in good agreement with the theoretical approach and the practical results.
APPLICATION OF VORONOI DIAGRAM TO MASK-BASED INTERCEPTING PHASE-SPACE MEASUREMENTS
Energy Technology Data Exchange (ETDEWEB)
Halavanau, A. [Fermilab; Ha, G. [POSTECH
2017-05-19
Intercepting multi-aperture masks (e.g. pepper pot or multislit mask) combined with a downstream transversedensity diagnostics (e.g. based on optical transition radiation or employing scintillating media) are commonly used for characterizing the phase space of charged particle beams and the associated emittances. The required data analysis relies on precise calculation of the RMS sizes and positions of the beamlets originated from the mask which drifted up to the analyzing diagnostics. Voronoi diagram is an efficient method for splitting a plane into subsets according to the distances between given vortices. The application of the method to analyze data from pepper pot and multislit mask based measurement is validated via numerical simulation and applied to experimental data acquired at the Argonne Wakefield Accelerator (AWA) facility. We also discuss the application of the Voronoi diagrams to quantify transverselymodulated beams distortion.
Hydration of refractory cements, with spinel phase generated in-situ
International Nuclear Information System (INIS)
Lavat, A.E; Grasselli, M.C; Giuliodori Lovecchio, E
2008-01-01
High alumina refractory materials with additions of synthetic spinel (MgAl 2 O 4 ) have good thermo mechanical and attack from slag properties, which are useful in many technological applications. The spinel phase generated in-situ, MA, has proven to be a suitable and economic alternative to the use of sintered or electrocast spinels. Prior studies have established synthesis conditions for refractory cements with the spinel phase generated in-situ (CCAMA) starting with alumina mixtures and Buenos Aires dolomites. The binding properties of the aluminous cements depend on the hydrated calcium aluminates that form in the setting and hardening stages of the pastes. To avoid breaks, the refractory material must undergo programmed heating before reaching the serviceable temperature. It should also include the present phases and the transformations that occur at different temperatures. In this context knowledge about the green mineral composition and its response to an increase in temperature is especially important. This work presents studies to define the composition of CCAMA cement mortars at different hydration ages, and to estimate phase proportions and behavior during dehydration. DRX and FTIR techniques are applied in order to follow the structural changes that take place during the hydration process. The evolution of the dehydration is also studied, mostly using FTIR. The mortars were prepared with a water/cement ration of 0.5, recommended for this kind of work. The hydration was carried out at room temperature and samples were analyzed at the following ages: 15 min.; 1 h.; 1, 3, 7, 14, 28, 60 and 90 days. With the results the evolution of the phases as a function of the age of the hydration were studied. The main hydrate that was formed was CAH 10 , with a significantly increased proportion during the first 14 days of hydration. Its carbonation was also observed by the presence of calcium carboaluminates and the formation of gibbsite. The MA phase is also
Magnetic phase diagram of MnSi near critical temperature studied by neutron small angle scattering
International Nuclear Information System (INIS)
Ishikawa, Yoshikazu; Arai, Masatoshi
1984-01-01
The magnetic phase diagram of MnSi near the critical temperature T sub(N)=29.5K has been studied by neutron small angle scattering at KENS. It has been found that the anomalous new phase predicted by various methods to exist around at 28 K and 2 kOe is the paramagnetic phase where the magnetic correlations exhibit the same characteristics as those found at 29.5 K and zero magnetic field. This phenomenon, together with the sharp decrease of the magnetic phase boundary at T sub(N) and the substantial increase of the satellite Q vector at this temperature, has been found not to be interpreted by the current theories. (author)
Comparison of forcefields for molecular dynamics simulations of hydrocarbon phase diagrams
Pisarev, V. V.; Zakharov, S. A.
2018-01-01
Molecular dynamics calculations of vapor-liquid equilibrium of methane-n-butane mixture are performed. Three force-field models are tested: the TraPPE-UA united-atom forcefield, LOPLS-AA all-atom forcefield and a fully flexible version of the TraPPE-EH all-atom forcefield. All those forcefields reproduce well the composition of liquid phase in the mixture as a function of pressure at the 300 K isotherm, while significant discrepancies from experimental data are observed in the saturated vapor compositions with OPLS-AA and TraPPE-UA forcefields. The best agreement with the experimental phase diagram is found with TraPPE-EH forcefield which accurately reproduces compositions of both liquid and vapor phase. This forcefield can be recommended for simulation of two-phase hydrocarbon systems.
Choi, Won-Chang; Khil, Bae-Soo; Chae, Young-Seok; Liang, Qi-Bo; Yun, Hyun-Do
2014-01-01
This paper presents experimental results that can be applied to select a possible phase change material (PCM), such as a latent heat material (LHM), to control the hydration heat in mass concrete structures. Five experimental tests (microconduction, simplified adiabatic temperature rise, heat, and compressive strength tests) were conducted to select the most desirable LHM out of seven types of inorganic PCM used in cement mortar and to determine the most suitable mix design. The results of these experimental tests were used to assess the feasibility of using PCM to reduce hydration heat in mass concrete that was examined. The experimental results show that cement mortar containing barium- [Ba(OH)2 · 8H2O] based PCM has the lowest amount of total hydration heat of the cement pastes. The barium-based PCM provides good latent heat properties that help to prevent volume change and microcracks caused by thermal stress in mass concrete.
Directory of Open Access Journals (Sweden)
Won-Chang Choi
2014-01-01
Full Text Available This paper presents experimental results that can be applied to select a possible phase change material (PCM, such as a latent heat material (LHM, to control the hydration heat in mass concrete structures. Five experimental tests (microconduction, simplified adiabatic temperature rise, heat, and compressive strength tests were conducted to select the most desirable LHM out of seven types of inorganic PCM used in cement mortar and to determine the most suitable mix design. The results of these experimental tests were used to assess the feasibility of using PCM to reduce hydration heat in mass concrete that was examined. The experimental results show that cement mortar containing barium- [Ba(OH2·8H2O] based PCM has the lowest amount of total hydration heat of the cement pastes. The barium-based PCM provides good latent heat properties that help to prevent volume change and microcracks caused by thermal stress in mass concrete.
Neutron-diffraction studies of the nuclear magnetic phase diagram of copper
DEFF Research Database (Denmark)
Annila, A.J.; Clausen, Kurt Nørgaard; Oja, A.S.
1992-01-01
We have studied the spontaneous antiferromagnetic (AF) order in the nuclear spin system of copper by use of neutron-diffraction experiments at nanokelvin temperatures. Copper is an ideal model system as a nearest-neighbor-dominated spin-3/2 fcc antiferromagnet. The phase diagram has been investig......We have studied the spontaneous antiferromagnetic (AF) order in the nuclear spin system of copper by use of neutron-diffraction experiments at nanokelvin temperatures. Copper is an ideal model system as a nearest-neighbor-dominated spin-3/2 fcc antiferromagnet. The phase diagram has been...... investigated by measuring the magnetic-field dependence of the (100) reflection, characteristic of a type-I AF structure, and of a Bragg peak at (0 2/3 2/3). The results suggest the presence of high-field (100) phases at 0.12 less-than-or-equal-to B less-than-or-equal-to B(c) almost-equal-to 0.26 mT, for B...... compared with results of earlier susceptibility measurements in order to identify the translational periods of the three previously found antiferromagnetic phases for B parallel-to [100]. Recent theoretical work has yielded results in agreement with our experimental data....
A New Approach to Modeling Densities and Equilibria of Ice and Gas Hydrate Phases
Zyvoloski, G.; Lucia, A.; Lewis, K. C.
2011-12-01
The Gibbs-Helmholtz Constrained (GHC) equation is a new cubic equation of state that was recently derived by Lucia (2010) and Lucia et al. (2011) by constraining the energy parameter in the Soave form of the Redlich-Kwong equation to satisfy the Gibbs-Helmholtz equation. The key attributes of the GHC equation are: 1) It is a multi-scale equation because it uses the internal energy of departure, UD, as a natural bridge between the molecular and bulk phase length scales. 2) It does not require acentric factors, volume translation, regression of parameters to experimental data, binary (kij) interaction parameters, or other forms of empirical correlations. 3) It is a predictive equation of state because it uses a database of values of UD determined from NTP Monte Carlo simulations. 4) It can readily account for differences in molecular size and shape. 5) It has been successfully applied to non-electrolyte mixtures as well as weak and strong aqueous electrolyte mixtures over wide ranges of temperature, pressure and composition to predict liquid density and phase equilibrium with up to four phases. 6) It has been extensively validated with experimental data. 7) The AAD% error between predicted and experimental liquid density is 1% while the AAD% error in phase equilibrium predictions is 2.5%. 8) It has been used successfully within the subsurface flow simulation program FEHM. In this work we describe recent extensions of the multi-scale predictive GHC equation to modeling the phase densities and equilibrium behavior of hexagonal ice and gas hydrates. In particular, we show that radial distribution functions, which can be determined by NTP Monte Carlo simulations, can be used to establish correct standard state fugacities of 1h ice and gas hydrates. From this, it is straightforward to determine both the phase density of ice or gas hydrates as well as any equilibrium involving ice and/or hydrate phases. A number of numerical results for mixtures of N2, O2, CH4, CO2, water
Theoretical Prediction of Melting Relations in the Deep Mantle: the Phase Diagram Approach
Belmonte, D.; Ottonello, G. A.; Vetuschi Zuccolini, M.; Attene, M.
2016-12-01
Despite the outstanding progress in computer technology and experimental facilities, understanding melting phase relations in the deep mantle is still an open challenge. In this work a novel computational scheme to predict melting relations at HP-HT by a combination of first principles DFT calculations, polymer chemistry and equilibrium thermodynamics is presented and discussed. The adopted theoretical framework is physically-consistent and allows to compute multi-component phase diagrams relevant to Earth's deep interior in a broad range of P-T conditions by a convex-hull algorithm for Gibbs free energy minimisation purposely developed for high-rank simplexes. The calculated phase diagrams are in turn used as a source of information to gain new insights on the P-T-X evolution of magmas in the deep mantle, providing some thermodynamic constraints to both present-day and early Earth melting processes. High-pressure melting curves of mantle silicates are also obtained as by-product of phase diagram calculation. Application of the above method to the MgO-Al2O3-SiO2 (MAS) ternary system highlights as pressure effects are not only able to change the nature of melting of some minerals (like olivine and pyroxene) from eutectic to peritectic (and vice versa), but also simplify melting relations by drastically reducing the number of phases with a primary phase field at HP-HT conditions. It turns out that mineral phases like Majorite-Pyrope garnet and Anhydrous Phase B (Mg14Si5O24), which are often disregarded in modelling melting processes of mantle assemblages, are stable phases at solidus or liquidus conditions in a P-T range compatible with the mantle transition zone (i.e. P = 16 - 23 GPa and T = 2200 - 2700 °C) when their thermodynamic and thermophysical properties are properly assessed. Financial support to the Senior Author (D.B.) during his stay as Invited Scientist at the Institut de Physique du Globe de Paris (IPGP, Paris) is warmly acknowledged.
Shi, Renhai
Organic polyalcohol and amine globular molecular crystal materials as phase change materials (PCMs) such as Pentaglycerine (PG-(CH3)C(CH 2OH)3), Tris(hydroxymethyl)aminomethane (TRIS-(NH2)C(CH 2OH)3), 2-amino-2methyl-1,3-propanediol (AMPL-(NH2)(CH3)C(CH2OH)2), and neopentylglycol (NPG-(CH3)2C(CH2OH) 2) can be considered to be potential candidates for thermal energy storage (TES) applications such as waste heat recovery, solar energy utilization, energy saving in buildings, and electronic device management during heating or cooling process in which the latent heat and sensible heat can be reversibly stored or released through solid state phase transitions over a range of temperatures. In order to understand the polymorphism of phase transition of these organic materials and provide more choice of materials design for TES, binary systems have been studied to lower the temperature of solid-state phase transition for the specific application. To our best knowledge, the study of ternary systems in these organic materials is limited. Based on this motivation, four ternary systems of PG-TRIS-AMPL, PG-TRIS-NPG, PG-AMPL-NPG, and TRIS-AMPL-NPG are proposed in this dissertation. Firstly, thermodynamic assessment with CALPHAD method is used to construct the Gibbs energy functions into thermodynamic database for these four materials based on available experimental results from X-Ray Diffraction (XRD) and Differential Scanning Calorimetry (DSC). The phase stability and thermodynamic characteristics of these four materials calculated from present thermodynamic database with CALPHAD method can match well the present experimental results from XRD and DSC. Secondly, related six binary phase diagrams of PG-TRIS, PG-AMPL, PG-NPG, TRIS-AMPL, TRIS-NPG, and AMPL-NPG are optimized with CALPHAD method in Thermo-Calc software based on available experimental results, in which the substitutional model is used and excess Gibbs energy is expressed with Redlich-Kister formalism. The
Two-phase regime in the magnetic field-temperature phase diagram of a type-II superconductor
International Nuclear Information System (INIS)
Adams, L.L.A.; Halterman, Klaus; Valls, Oriol T.; Goldman, A.M.
2004-01-01
The magnetic field and temperature dependencies of the magnetic moments of superconducting crystals of V 3 Si have been studied. In a constant magnetic field and at temperatures somewhat below the superconducting transition temperature, the moments are hysteretic in temperature. However, the magnetic moment-magnetic field isotherms are reversible and exhibit features that formally resemble the pressure-volume isotherms of the liquid-gas transition. This suggests the existence of a first-order phase transition, a two-phase regime, and a critical point in the superconducting phase diagram. The two phases are disordered vortex configurations with the same magnetization, but with different vortex densities. The entropy change, determined from the data using the Clausius-Clapeyron equation, is consistent with estimates based on the difference in the vortex densities of the two phases
Two-phase regime in the magnetic field-temperature phase diagram of a type-II superconductor
Energy Technology Data Exchange (ETDEWEB)
Adams, L.L.A.; Halterman, Klaus; Valls, Oriol T.; Goldman, A.M
2004-01-01
The magnetic field and temperature dependencies of the magnetic moments of superconducting crystals of V{sub 3}Si have been studied. In a constant magnetic field and at temperatures somewhat below the superconducting transition temperature, the moments are hysteretic in temperature. However, the magnetic moment-magnetic field isotherms are reversible and exhibit features that formally resemble the pressure-volume isotherms of the liquid-gas transition. This suggests the existence of a first-order phase transition, a two-phase regime, and a critical point in the superconducting phase diagram. The two phases are disordered vortex configurations with the same magnetization, but with different vortex densities. The entropy change, determined from the data using the Clausius-Clapeyron equation, is consistent with estimates based on the difference in the vortex densities of the two phases.
Dynamic vortex-phase diagram of MgB2 single crystals near the peak-effect region
International Nuclear Information System (INIS)
Kim, Heon-Jung; Lee, Hyun-Sook; Kang, Byeongwon; Chowdhury, P.; Kim, Kyung-Hee; Park, Min-Seok; Lee, Sung-Ik
2006-01-01
The dynamic vortex-phase diagram of MgB 2 single crystals has been constructed by using voltage noise characteristics. Between the onset (H on ) and the peak (H p ) magnetic fields, crossovers from a state with large noises to a noise-free state were observed with increasing current while above H p , a reverse behavior was found. We will discuss the dynamic vortex phase diagram and the possible origins of the crossovers
Nicol, M. F.; Johnson, M.; Schwake, A.
1983-01-01
Progress is reported in the development of the P-T-X diagram for 0 less than or = X less than or = 0.50 and in the development of techniques for measuring adiabats of phases of NH3-H2O. The partial phase diagram is presented, investigations of the compositions of ammonia ices are described, and methods for obtaining the infrared spectra of ices are discussed.
P-T phase diagram of a holographic s+p model from Gauss-Bonnet gravity
International Nuclear Information System (INIS)
Nie, Zhang-Yu; Zeng, Hui
2015-01-01
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.
International Nuclear Information System (INIS)
Fuertauer, Siegfried; Beutl, Alexander; Flanorfer, Hans; Henriques, David; Giel, Hans; Markus, Thorsten
2017-01-01
This article reports on two consecutive joint projects titled ''Experimental Thermodynamics and Phase Relations of New Electrode Materials for Lithium-Ion Batteries'', which were performed in the framework of the WenDeLIB 1473 priority program ''Materials with new Design for Lithium Ion Batteries''. Hundreds of samples were synthesized using experimental techniques specifically developed to deal with highly reactive lithium and lithium-containing compounds to generate electrochemical, phase diagram and crystal structure data in the Cu-Li, Li-Sn, Li-Sb, Cu-Li-Sn, Cu-Li-Sb and selected oxide systems. The thermochemical and phase diagram data were subsequently used to develop self-consistent thermodynamic descriptions of several binary systems. In the present contribution, the experimental techniques, working procedures, results and their relevance to the development of new electrode materials for lithium ion batteries are discussed and summarized. The collaboration between the three groups has resulted in more than fifteen (15) published articles during the six-year funding period.
International Nuclear Information System (INIS)
Johansson, B.; Rosengren, A.
1975-01-01
A ''generalized'' phase diagram is constructed empirically for the lanthanides. This diagram makes it possible, not only in one picture, to assemble a lot of information but also to predict phase transitions not yet experimentally accessible. Further, it clearly illustrates the close relation between the members of the lanthanide group. To account for some of its features, the pseudopotential method is applied. The trend in crystal structure through the lanthanide series can thereby be qualitatively accounted for, as can the trend in crystal structure for an individual element, when compressed. A scaling procedure makes it possible to extend the treatment to elements neighboring the lanthanides in the Periodic Table. In total 25 elements are considered. An atomic parameter f (relatable to the pseudopotential) is introduced, by means of which different phase transitions, both for an individual rare-earth element and intra-rare-earth alloys, can be correlated to certain critical values of this parameter. A nonmagnetic rare-earth series (Sc, Lu, Y, La, and Ac) is introduced and the occurrence of superconductivity is discussed with special emphasis on the pressure dependence of the transition temperature. This temperature can be correlated to the above-mentioned parameter f, both for intra-rare-earth alloys and pure elements at different pressures. The correlation implies that actinium is a superconductor with a critical temperature which could be as high as (11--12) degree K
Energy Technology Data Exchange (ETDEWEB)
Fuertauer, Siegfried; Beutl, Alexander; Flanorfer, Hans [Vienna Univ. (Austria). Dept. of Inorganic Chemistry - Functional Materials; Li, Dajian; Cupid, Damian [Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen (Germany). Inst. for Applied Materials - Applied Materials Physics (IAM-AWP); Henriques, David; Giel, Hans; Markus, Thorsten [Mannheim Univ. of Applied Sciences (Germany). Inst. for Thermo- and Fluiddynamics
2017-11-15
This article reports on two consecutive joint projects titled ''Experimental Thermodynamics and Phase Relations of New Electrode Materials for Lithium-Ion Batteries'', which were performed in the framework of the WenDeLIB 1473 priority program ''Materials with new Design for Lithium Ion Batteries''. Hundreds of samples were synthesized using experimental techniques specifically developed to deal with highly reactive lithium and lithium-containing compounds to generate electrochemical, phase diagram and crystal structure data in the Cu-Li, Li-Sn, Li-Sb, Cu-Li-Sn, Cu-Li-Sb and selected oxide systems. The thermochemical and phase diagram data were subsequently used to develop self-consistent thermodynamic descriptions of several binary systems. In the present contribution, the experimental techniques, working procedures, results and their relevance to the development of new electrode materials for lithium ion batteries are discussed and summarized. The collaboration between the three groups has resulted in more than fifteen (15) published articles during the six-year funding period.
A re-examination of thermodynamic modelling of U-Ru binary phase diagram
Energy Technology Data Exchange (ETDEWEB)
Wang, L.C.; Kaye, M.H., E-mail: matthew.kaye@uoit.ca [University of Ontario Institute of Technology, Oshawa, ON (Canada)
2015-07-01
Ruthenium (Ru) is one of the more abundant fission products (FPs) both in fast breeder reactors and thermal reactors. Post irradiation examinations (PIE) show that both 'the white metallic phase' (MoTc-Ru-Rh-Pd) and 'the other metallic phase' (U(Pd-Rh-Ru)3) are present in spent nuclear fuels. To describe this quaternary system, binary subsystems of uranium (U) with Pd, Rh, and Ru are necessary. Presently, only the U-Ru system has been thermodynamically described but with some problems. As part of research on U-Ru-Rh-Pd quaternary system, an improved consistent thermodynamic model describing the U-Ru binary phase diagram has been obtained. (author)
The phase diagram of molybdenum at extreme conditions and the role of local liquid structures
Energy Technology Data Exchange (ETDEWEB)
Ross, M
2008-08-15
Recent DAC measurements made of the Mo melting curve by the x-ray diffraction studies confirms that, up to at least 110 GPa (3300K) melting is directly from bcc to liquid, evidence that there is no basis for a speculated bcc-hcp or fcc transition. An examination of the Poisson Ratio, obtained from shock sound speed measurements, provides evidence that the 210 GPa (4100K) transition detected from shock experiments is a continuation of the bcc-liquid melting, but is from a bcc-to a solid-like mixed phase rather than to liquid. Calculations, modeled to include the free energy of liquid local structures, predict that the transition from the liquid to the mixed phase is near 150 GPa(3500K). The presence of local structures provides the simplest and most direct explanation for the Mo phase diagram, and the low melting slopes.
The ground-state phase diagrams of the spin-3/2 Ising model
International Nuclear Information System (INIS)
Canko, Osman; Keskin, Mustafa
2003-01-01
The ground-state spin configurations are obtained for the spin-3/2 Ising model Hamiltonian with bilinear and biquadratic exchange interactions and a single-ion crystal field. The interactions are assumed to be only between nearest-neighbors. The calculated ground-state phase diagrams are presented on diatomic lattices, such as the square, honeycomb and sc lattices, and triangular lattice in the (Δ/z vertical bar J vertical bar ,K/ vertical bar J vertical bar) and (H/z vertical bar J vertical bar, K/ vertical bar J vertical bar) planes
Fernández del Río, Ana; Korutcheva, Elka; de la Rubia, Javier
2012-07-01
Coupled Ising models are studied in a discrete choice theory framework, where they can be understood to represent interdependent choice making processes for homogeneous populations under social influence. Two different coupling schemes are considered. The nonlocal or group interdependence model is used to study two interrelated groups making the same binary choice. The local or individual interdependence model represents a single group where agents make two binary choices which depend on each other. For both models, phase diagrams, and their implications in socioeconomic contexts, are described and compared in the absence of private deterministic utilities (zero opinion fields).
Influence of trapping potentials on the phase diagram of bosonic atoms in optical lattices
International Nuclear Information System (INIS)
Giampaolo, S.M.; Illuminati, F.; Mazzarella, G.; De Siena, S.
2004-01-01
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
DEFF Research Database (Denmark)
Codello, Alessandro; Tonero, Alberto
2016-01-01
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...
Constraining the QCD phase diagram by tricritical lines at imaginary chemical potential
de Forcrand, Philippe
2010-01-01
We present unambiguous evidence from lattice simulations of QCD with three degenerate quark species for two tricritical points in the (T,m) phase diagram at fixed imaginary \\mu/T=i\\pi/3 mod 2\\pi/3, one in the light and one in the heavy mass regime. These represent the boundaries of the chiral and deconfinement critical lines continued to imaginary chemical potential, respectively. It is demonstrated that the shape of the deconfinement critical line for real chemical potentials is dictated by tricritical scaling and implies the weakening of the deconfinement transition with real chemical potential. The generalization to non-degenerate and light quark masses is discussed.
Towards construction of quasi-binary UAI3-USi3 phase diagram
International Nuclear Information System (INIS)
Rafailov, Gennady; Uziel, Asaf; White, Avner; Meshi, Louisa; Dahan, Itzhak
2014-01-01
Ternary U-Al-Si system has been extensively investigated due to the high potential of Uranium alloyed with Silicon as low-enriched fuel. Another interest in the U-Al-Si ternary system originates from the use of Aluminum alloy, where Silicon is a major alloying element, as U-fuel cladding. In this system, UAl3 and USi3 phases are of special importance. Since UAl3 and USi3 are isostructural and follow the Hume-Rothery rules closely, it would be expected that their quasi-binary phase diagram will be isomorphous. However, previous studies have shown that this system does not display complete liquid and solid solubility. Moreover, conflicting results were reported regarding the phases found . In current work, several compositions were cast and then heat-treated in order to reach equilibrium for subsequent characterization of Si-rich part of the USi3-UAl3 quasi-binary phase diagram. The as-cast and heat-treated alloys were characterized by scanning and transmission electron microscopy and X-ray diffraction (XRD) methods. Quantitative results were obtained from Rietveld analysis performed on XRD data. The results show that the ordered U(Si,Al)3 phase, identified in an earlier study of the Al-rich region is present also in the Si-rich region (studied in present research). Furthermore, ordered phase exhibited substantial stability over quite large range of compositions and temperature. Our results unambiguously point out that this quasi-binary system contains an order-disorder transformation and not a miscibility gap at low temperatures in the studied range of compositions
Experimental investigation and thermodynamic calculations of the Ag–Bi–Ga phase diagram
Energy Technology Data Exchange (ETDEWEB)
Minić, Duško, E-mail: dminic65@open.telekom.rs [University in Priština, Faculty of Technical Science, Kos. Mitrovica (Serbia); Premović, Milena [University in Priština, Faculty of Technical Science, Kos. Mitrovica (Serbia); Manasijević, Dragan [University of Belgrade, Technical Faculty, Bor (Serbia); Ćosović, Vladan [University of Belgrade, Institute of Chemistry, Technology and Metallurgy, Belgrade (Serbia); Živković, Dragana [University of Belgrade, Technical Faculty, Bor (Serbia); Marković, Aleksandar [University in Priština, Faculty of Technical Science, Kos. Mitrovica (Serbia)
2015-10-15
Phase diagram of the Ag–Bi–Ga ternary system was investigated using differential thermal analysis (DTA), scanning electron microscopy (SEM) with energy dispersive spectrometry (EDS), and x-ray powder diffraction (XRD) methods. Experimentally obtained results were compared with the results of thermodynamic prediction of phase equilibria based on calculation of phase diagram (CALPHAD) method. Phase transition temperatures of alloys with overall compositions along three selected vertical sections Ag–Bi{sub 50}Ga{sub 50}, Bi–Ag{sub 50}Ga{sub 50} and Ga–Ag{sub 50}Bi{sub 50} were measured by DTA. Liquidus temperatures were experimentally determined and compared with the results of thermodynamic calculation. Identification of coexisting phases in samples equilibrated at 200 °C was carried out using SEM-EDS and XRD methods. Obtained results were compared with the calculated isothermal section of the Ag–Bi–Ga ternary system at corresponding temperature. Calculated liquidus projection and invariant equilibria of the Ag–Bi–Ga ternary system were presented. The obtained values were found to be in a close agreement. - Highlights: • Calculated constitutive binary system based on literature data. • Experimentally determined (DTA) temperatures of phase transformations compared with analytical calculation. • Definition of three vertical sections Ag–Bi{sub 50}Ga{sub 50}, Bi–Ag{sub 50}Ga{sub 50} and Ga–Ag{sub 50}Bi{sub 50}. • Calculated horizontal section at 200 °C, confirmed by experimental SEM-EDS and XRD method. • Calculated liquidus surface projection and determined invariant reaction occurred in ternary Ag–Bi–Ga system.
Directory of Open Access Journals (Sweden)
Zhixue Sun
2017-12-01
Full Text Available Almost 98% of methane hydrate is stored in the seawater environment, the study of microscopic mechanism for methane hydrate dissociation on the sea floor is of great significance to the development of hydrate production, involving a three-phase coexistence system of seawater (3.5% NaCl + hydrate + methane gas. The molecular dynamics method is used to simulate the hydrate dissociation process. The dissociation of hydrate system depends on diffusion of methane molecules from partially open cages and a layer by layer breakdown of the closed cages. The presence of liquid or gas phases adjacent to the hydrate has an effect on the rate of hydrate dissociation. At the beginning of dissociation process, hydrate layers that are in contact with liquid phase dissociated faster than layers adjacent to the gas phase. As the dissociation continues, the thickness of water film near the hydrate-liquid interface became larger than the hydrate-gas interface giving more resistance to the hydrate dissociation. Dissociation rate of hydrate layers adjacent to gas phase gradually exceeds the dissociation rate of layers adjacent to the liquid phase. The difficulty of methane diffusion in the hydrate-liquid side also brings about change in dissociation rate.
Rich magnetoelectric phase diagrams of multiferroic single-crystal α -NaFeO2
Terada, Noriki; Ikedo, Yuta; Sato, Hirohiko; Khalyavin, Dmitry D.; Manuel, Pascal; Miyake, Atsushi; Matsuo, Akira; Tokunaga, Masashi; Kindo, Koichi
2017-07-01
The magnetic and dielectric properties of the multiferroic triangular lattice magnet compound α -NaFeO2 were studied by magnetization, specific heat, dielectric permittivity, and pyroelectric current measurements and by neutron diffraction experiments using single crystals grown by a hydrothermal synthesis method. This work produced magnetic field (in the monoclinic a b -plane, Ba b, and along the c*-axis, Bc) versus temperature magnetic phase diagrams, including five and six magnetically ordered phases in Ba b and along Bc, respectively. In zero magnetic field, two spin-density-wave orderings with different k vectors—(0 ,q ,1/2 ) in phase I and (qa,qb,qc ) in phase II—appeared at T =9.5 and 8.25 K, respectively. Below T =5 K, a commensurate order with k =(0.5 ,0 ,0.5 ) was stabilized as the ground state in phase III. Both Ba b≥3 T and Bc≥5 T were found to induce ferroelectric phases at the lowest temperature (2 K), with an electric polarization that was not confined to any highly symmetric directions in phases IVa b (3.3 ≤Ba b≤8.5 T), Va b (8.5 ≤Ba b≤13.6 T), IVc (5.0 ≤Bc≤8.5 T), and Vc (8.5 ≤Bc≤13.5 T). In phase VIc, within a narrow temperature region in Bc, the polarization was confined to the a b plane. For each of the ferroelectric phases, the k vector was (qa,qb,qc ), and noncollinear structures were identified, including a general spiral in IVa b an a b cycloid in IVc and Vc, and a proper screw in VIc, along with a triclinic 11' magnetic point group allowing polarization in the general direction. Comparing the polarization direction to the magnetic structures in the ferroelectric phases, we conclude that the extended inverse Dzyaloshinskii-Moriya mechanism expressed by the orthogonal components p1∝ri j×(Si×Sj) and p2∝Si×Sj can explain the polarization directions. Based on calculations incorporating exchange interactions up to fourth-nearest-neighbor (NN) couplings, we infer that competition among antiferromagnetic second NN
Phase Diagram of Binary Mixture E7:TM74A Liquid Crystals
Directory of Open Access Journals (Sweden)
Serafin Delica
1999-12-01
Full Text Available Although there are many liquid crystalline materials, difficulty is often experienced in obtaining LCs that are stable and has a wide mesophase range. In this study, mixtures of two different LCs were used to formulate a technologically viable LC operating at room temperature. Nematic E7(BDH and cholesteric TM74A were mixed at different weight ratios at 10% increments. Transition temperatures were determined via Differential Scanning Calorimetry and phase identification was done using Optical Polarizing Microscopy. The phase diagram showed the existence of three different phases for the temperature range of 10-80°C. Mixtures with 0-20% E7 exhibit only the cholesteric-nematic mesophase, which could be due to the mixture's being largely TM74A and its behavior in the temperature range considered is similar to the behavior of pure TM74A. With an increase in the concentration of E7, the smectic phase of the pure cholesteric was enhanced, as seen from the increased transition to the cholesteric-nematic phase and a broader smectic range. The cholesteric-nematic to isotropic transition increased as the nematic concentration increases, following the behavior expected from LC mixtures. For mixtures that are largely nematic (more than 50% E7, the smectic phase has vanished and the cholesteric-nematic phase dominated from 30-60°C.
Novel phase diagram behavior and materials design in heterostructural semiconductor alloys.
Holder, Aaron M; Siol, Sebastian; Ndione, Paul F; Peng, Haowei; Deml, Ann M; Matthews, Bethany E; Schelhas, Laura T; Toney, Michael F; Gordon, Roy G; Tumas, William; Perkins, John D; Ginley, David S; Gorman, Brian P; Tate, Janet; Zakutayev, Andriy; Lany, Stephan
2017-06-01
Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys. We distinguish two types of heterostructural alloys, that is, those between commensurate and incommensurate phases. Because of the structural transition around the critical composition, the properties change in a highly nonlinear or even discontinuous fashion, providing a mechanism for materials design that does not exist in conventional isostructural alloys. The novel phase diagram behavior follows from standard alloy models using mixing enthalpies from first-principles calculations. Thin-film deposition demonstrates the viability of the synthesis of these metastable single-phase domains and validates the computationally predicted phase separation mechanism above the upper temperature bound of the nonequilibrium single-phase region.
High Pressure-Temperature Phase Diagram of 1,1-diamino-2,2-dinitroethylene
Bishop, Matthew; Chellappa, Raja; Liu, Zhenxian; Preston, Daniel; Sandstrom, Mary; Dattelbaum, Dana; Vohra, Yogesh; Velisavljevic, Nenad
2013-06-01
1,1-diamino-2,2-dinitroethelyne (FOX-7) is a less sensitive energetic material with performance comparable to commonly used secondary explosives such as RDX and HMX. At ambient pressure, FOX-7 exhibits complex polymorphism with at least three structurally distinct phases (α, β, and γ) . In this study, we have investigated the high P-T stability of FOX-7 polymorphs using synchrotron mid-infrared (MIR) spectroscopy. At ambient pressure, our MIR spectra confirmed the known α --> β (110 °C) and β --> γ (160 °C) phase transitions; as well as, indicated an additional phase transition, γ --> δ (210°C), with the δ phase being stable up to 250 °C prior to melt/decomposition. In situ MIR spectra obtained during isobaric heating at 0.9 GPa revealed that the α --> β transition occurs at 180 °C, while β --> β + δ phase transition shifted to 300 °C with suppression of γ phase. Decomposition was observed above 325 °C. Based on multiple high P-T measurements, we have established the first high P-T phase diagram of FOX-7. This work was, in part, supported by the US DOE under contract No. DE-AC52-06NA25396 and Science Campaign 2 Program. MB acknowledges additional support from the NSF BD program. Use of NSLS (DE-AC02-98CH10886) beamline U2A (COMPRES, No.EAR01-35554, CDAC).
The phase diagram and transport properties of MgO from theory and experiment
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.
Bifurcation and phase diagram of turbulence constituted from three different scale-length modes
Energy Technology Data Exchange (ETDEWEB)
Itoh, S.-I.; Kitazawa, A.; Yagi, M. [Kyushu Univ., Research Inst. for Applied Mechanics, Kasuga, Fukuoka (Japan); Itoh, K. [National Inst. for Fusion Science, Toki, Gifu (Japan)
2002-04-01
Cases where three kinds of fluctuations having the different typical scale-lengths coexist are analyzed, and the statistical theory of strong turbulence in inhomogeneous plasmas is developed. Statistical nonlinear interactions between fluctuations are kept in the analysis as the renormalized drag, statistical noise and the averaged drive. The nonlinear interplay through them induces a quenching or suppressing effect, even if all the modes are unstable when they are analyzed independently. Variety in mode appearance takes place: one mode quenches the other two modes, or one mode is quenched by the other two modes, etc. The bifurcation of turbulence is analyzed and a phase diagram is drawn. Phase diagrams with cusp type catastrophe and butterfly type catastrophe are obtained. The subcritical bifurcation is possible to occur through the nonlinear interplay, even though each one is supercritical turbulence when analyzed independently. Analysis reveals that the nonlinear stability boundary (marginal point) and the amplitude of each mode may substantially shift from the conventional results of independent analyses. (author)
New Wang-Landau approach to obtain phase diagrams for multicomponent alloys
Takeuchi, Kazuhito; Tanaka, Ryohei; Yuge, Koretaka
2017-10-01
We develop an approach to apply the Wang-Landau algorithm to multicomponent alloys in a semi-grand-canonical ensemble. Although the Wang-Landau algorithm has great advantages over conventional sampling methods, there are few applications to alloys. This is because calculating compositions in a semi-grand-canonical ensemble via the Wang-Landau algorithm requires a multidimensional density of states in terms of total energy and compositions, and constructing it is difficult from the viewpoints of both implementation and computational cost. In this study, we develop a simple approach to calculate the alloy phase diagram based on the Wang-Landau algorithm, and show that a number of one-dimensional densities of states could lead to compositions in a semi-grand-canonical ensemble as a multidimensional density of states could. Finally, we apply the present method to Cu-Au and Pd-Rh alloys and confirm that the present method successfully describes the phase diagram with high efficiency, validity, and accuracy.
Energy Technology Data Exchange (ETDEWEB)
Escobedo, R. [Departamento de Matematica Aplicada y Ciencias de la Computacion, Universidad de Cantabria, 39005 Santander (Spain); Carretero, M.; Bonilla, L.L. [G. Millan Institute, Fluid Dynamics, Nanoscience and Industrial Maths., Universidad Carlos III de Madrid, 28911 Leganes (Spain); Unidad Asociada al Instituto de Ciencia de Materiales, CSIC, 28049 Cantoblanco, Madrid (Spain); Platero, G. [Instituto de Ciencia de Materiales, CSIC, 28049 Cantoblanco, Madrid (Spain)
2010-04-15
The response of an n-doped dc voltage biased II-VI multi-quantum well dilute magnetic semiconductor nanostructure having its first well doped with magnetic (Mn) impurities is analyzed by sweeping wide ranges of both the voltage and the Zeeman level splitting induced by an external magnetic field. The level splitting versus voltage phase diagram shows regions of stable self-sustained current oscillations immersed in a region of stable stationary states. Transitions between stationary states and self-sustained current oscillations are systematically analyzed by both voltage and level splitting abrupt switching. Sudden voltage or/and magnetic field changes may switch on current oscillations from an initial stationary state, and reciprocally, current oscillations may disappear after sudden changes of voltage or/and magnetic field changes into the stable stationary states region. The results show how to design such a device to operate as a spin injector and a spin oscillator by tuning the Zeeman splitting (through the applied external magnetic field), the applied voltage and the sample configuration parameters (doping density, barrier and well widths, etc.) to select the desired stationary or oscillatory behavior. Phase diagram of Zeeman level splitting {delta} vs. dimensionless applied voltage {phi} for N = 10 QWs. White region: stable stationary states; black: stable self-sustained current oscillations. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
International Nuclear Information System (INIS)
Akıncı, Ümit
2012-01-01
The effect of the random magnetic field distribution on the phase diagrams and ground state magnetizations of the Ising nanowire has been investigated with effective field theory with correlations. Gaussian distribution has been chosen as a random magnetic field distribution. The variation of the phase diagrams with that distribution parameters has been obtained and some interesting results have been found such as disappearance of the reentrant behavior and first order transitions which appear in the case of discrete distributions. Also for single and double Gaussian distributions, ground state magnetizations for different distribution parameters have been determined which can be regarded as separate partially ordered phases of the system. - Highlights: ► We give the phase diagrams of the Ising nanowire under the continuous randomly distributed magnetic field. ► Ground state magnetization values obtained. ► Different partially ordered phases observed.
In-focus electron microscopy of frozen-hydrated biological samples with a Boersch phase plate
Energy Technology Data Exchange (ETDEWEB)
Barton, B.; Rhinow, D.; Walter, A.; Schroeder, R. [Max Planck Institute of Biophysics, Max-von-Laue Str. 3, 60438 Frankfurt am Main (Germany); Benner, G.; Majorovits, E.; Matijevic, M.; Niebel, H. [Carl Zeiss NTS GmbH, D-73447 Oberkochen (Germany); Mueller, H.; Haider, M. [CEOS GmbH, Englerstr. 26, 69126 Heidleberg (Germany); Lacher, M.; Schmitz, S.; Holik, P. [Caesar Research Center, Ludwig-Erhard-Allee 2, D-53175 Bonn (Germany); Kuehlbrandt, W., E-mail: werner.kuehlbrandt@mpibp-frankfurt.mpg.de [Max Planck Institute of Biophysics, Max-von-Laue Str. 3, 60438 Frankfurt am Main (Germany)
2011-12-15
We report the implementation of an electrostatic Einzel lens (Boersch) phase plate in a prototype transmission electron microscope dedicated to aberration-corrected cryo-EM. The combination of phase plate, C{sub s} corrector and Diffraction Magnification Unit (DMU) as a new electron-optical element ensures minimal information loss due to obstruction by the phase plate and enables in-focus phase contrast imaging of large macromolecular assemblies. As no defocussing is necessary and the spherical aberration is corrected, maximal, non-oscillating phase contrast transfer can be achieved up to the information limit of the instrument. A microchip produced by a scalable micro-fabrication process has 10 phase plates, which are positioned in a conjugate, magnified diffraction plane generated by the DMU. Phase plates remained fully functional for weeks or months. The large distance between phase plate and the cryo sample permits the use of an effective anti-contaminator, resulting in ice contamination rates of <0.6 nm/h at the specimen. Maximal in-focus phase contrast was obtained by applying voltages between 80 and 700 mV to the phase plate electrode. The phase plate allows for in-focus imaging of biological objects with a signal-to-noise of 5-10 at a resolution of 2-3 nm, as demonstrated for frozen-hydrated virus particles and purple membrane at liquid-nitrogen temperature. -- Highlights: Black-Right-Pointing-Pointer We implement an electrostatic Boersch phase plate into a dedicated prototypical TEM. Black-Right-Pointing-Pointer Phase contrast aberration-corrected electron microscope (PACEM) includes a diffraction magnification unit (DMU). Black-Right-Pointing-Pointer DMU minimizes obstruction of low spatial frequencies by the phase plate. Black-Right-Pointing-Pointer In-focus phase contrast generation is demonstrated for frozen-hydrated biological specimens.
Phase diagram of dense two-color QCD within lattice simulations
Directory of Open Access Journals (Sweden)
Braguta V.V.
2017-01-01
Full Text Available We present the results of a low-temperature scan of the phase diagram of dense two-color QCD with Nf = 2 quarks. The study is conducted using lattice simulation with rooted staggered quarks. At small chemical potential we observe the hadronic phase, where the theory is in a confining state, chiral symmetry is broken, the baryon density is zero and there is no diquark condensate. At the critical point μ = mπ/2 we observe the expected second order transition to Bose-Einstein condensation of scalar diquarks. In this phase the system is still in confinement in conjunction with nonzero baryon density, but the chiral symmetry is restored in the chiral limit. We have also found that in the first two phases the system is well described by chiral perturbation theory. For larger values of the chemical potential the system turns into another phase, where the relevant degrees of freedom are fermions residing inside the Fermi sphere, and the diquark condensation takes place on the Fermi surface. In this phase the system is still in confinement, chiral symmetry is restored and the system is very similar to the quarkyonic state predicted by SU(Nc theory at large Nc.
The binary (solid + liquid) phase diagrams of (caprylic or capric acid) + (1-octanol or 1-decanol)
International Nuclear Information System (INIS)
Carareto, Natália D.D.; Castagnaro, Thamires; Costa, Mariana C.; Meirelles, Antonio J.A.
2014-01-01
Highlights: • SLE of mixtures of caprylic acid, (capric acid + 1-octanol), 1-decanol were studied. • Experimental data were obtained through DSC and Stepscan DSC. • Systems presented eutectic and peritectic points. • Liquidus line was modeled using Margules and NRTL models. • Solid phase was modeled using the Slaughter and Doherty approach. - Abstract: In the present study the phase diagrams of four (fatty acid + fatty alcohol) binary mixtures composed of caprylic (C8O2) or capric acid (C10O2) + 1-octanol (C8OH) or 1-decanol (C10OH) were obtained by differential scanning calorimetry (DSC). Eutectic and peritectic reactions occurred in the systems. In standard DSC analyses of the (C8O2 + C10OH) and (C10O2 + C8OH) systems, an exothermic transition occurs in association with the melting of a metastable phase. A Stepscan DSC method was used in order to avoid the formation of this metastable phase during the heating of the mixtures. The approach suggested by Slaughter and Doherty (1995) [24] was used for modeling the solid phase, and the Margules 2-suffix, Margules 3-suffix and NRTL models were applied for calculating the activity coefficients of the liquid phase. The best modeling results were obtained using the Margules-3-suffix with an average deviation between experimental and calculated values ranging from T = (0.3 to 0.9) K
The equilibrium phase diagram of the magnesium-copper-yttrium system
International Nuclear Information System (INIS)
Mezbahul-Islam, Mohammad; Kevorkov, Dmytro; Medraj, Mamoun
2008-01-01
Thermodynamic modelling of the Mg-Cu-Y system is carried out as a part of thermodynamic database construction for Mg alloys. This system is being modelled for the first time using the modified quasichemical model which considers the presence of short range ordering in the liquid. A self-consistent thermodynamic database for the Mg-Cu-Y system was constructed by combining the thermodynamic descriptions of the constituent binaries, Mg-Cu, Cu-Y, and Mg-Y. All the three binaries have been re-optimized based on the experimental phase equilibrium and thermodynamic data available in the literature. The constructed database is used to calculate and predict thermodynamic properties, the binary phase diagrams and liquidus projections of the ternary Mg-Cu-Y system. The current calculation results are in good agreement with the experimental data reported in the literature
Phase diagram of Rydberg atoms with repulsive van der Waals interaction
International Nuclear Information System (INIS)
Osychenko, O. N.; Astrakharchik, G. E.; Boronat, J.; Lutsyshyn, Y.; Lozovik, Yu. E.
2011-01-01
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 ρ=3.9 ((ℎ/2π) 2 /mC 6 ) 3/4 , where C 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.
High-pressure high-temperature phase diagram of organic crystal paracetamol
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.
Thermodynamic studies of mixtures for topical anesthesia: Lidocaine-salol binary phase diagram
Energy Technology Data Exchange (ETDEWEB)
Lazerges, Mathieu [Laboratoire de Chimie Physique (EA 4066), Faculte des Sciences Pharmaceutiques et Biologiques, Universite Paris Descartes, 4 Avenue de l' Observatoire, 75270 Paris Cedex 06 (France); Rietveld, Ivo B., E-mail: ivo.rietveld@parisdescartes.fr [Laboratoire de Chimie Physique (EA 4066), Faculte des Sciences Pharmaceutiques et Biologiques, Universite Paris Descartes, 4 Avenue de l' Observatoire, 75270 Paris Cedex 06 (France); Corvis, Yohann; Ceolin, Rene; Espeau, Philippe [Laboratoire de Chimie Physique (EA 4066), Faculte des Sciences Pharmaceutiques et Biologiques, Universite Paris Descartes, 4 Avenue de l' Observatoire, 75270 Paris Cedex 06 (France)
2010-01-10
The lidocaine-salol binary system has been investigated by differential scanning calorimetry, direct visual observations, and X-ray powder diffraction, resulting in a temperature-composition phase diagram with a eutectic equilibrium. The eutectic mixture, found at 0.423 {+-} 0.007 lidocaine mole-fraction, melts at 18.2 {+-} 0.5 {sup o}C with an enthalpy of 17.3 {+-} 0.5 kJ mol{sup -1}. This indicates that the liquid phase around the eutectic composition is stable at room temperature. Moreover, the undercooled liquid mixture does not easily crystallize. The present binary mixture exhibits eutectic behavior similar to the prilocaine-lidocaine mixture in the widely used EMLA topical anesthetic preparation.
High-pressure high-temperature phase diagram of organic crystal paracetamol
International Nuclear Information System (INIS)
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. (paper)
Phase diagram and re-entrant fermionic entanglement in a hybrid Ising-Hubbard ladder
Sousa, H. S.; Pereira, M. S. S.; de Oliveira, I. N.; Strečka, J.; Lyra, M. L.
2018-05-01
The degree of fermionic entanglement is examined in an exactly solvable Ising-Hubbard ladder, which involves interacting electrons on the ladder's rungs described by Hubbard dimers at half-filling on each rung, accounting for intrarung hopping and Coulomb terms. The coupling between neighboring Hubbard dimers is assumed to have an Ising-like nature. The ground-state phase diagram consists of four distinct regions corresponding to the saturated paramagnetic, the classical antiferromagnetic, the quantum antiferromagnetic, and the mixed classical-quantum phase. We have exactly computed the fermionic concurrence, which measures the degree of quantum entanglement between the pair of electrons on the ladder rungs. The effects of the hopping amplitude, the Coulomb term, temperature, and magnetic fields on the fermionic entanglement are explored in detail. It is shown that the fermionic concurrence displays a re-entrant behavior when quantum entanglement is being generated at moderate temperatures above the classical saturated paramagnetic ground state.
A non-classical phase diagram for virus-bacterial co-evolution mediated by CRISPR
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.
Thermodynamic studies of mixtures for topical anesthesia: Lidocaine-salol binary phase diagram
International Nuclear Information System (INIS)
Lazerges, Mathieu; Rietveld, Ivo B.; Corvis, Yohann; Ceolin, Rene; Espeau, Philippe
2010-01-01
The lidocaine-salol binary system has been investigated by differential scanning calorimetry, direct visual observations, and X-ray powder diffraction, resulting in a temperature-composition phase diagram with a eutectic equilibrium. The eutectic mixture, found at 0.423 ± 0.007 lidocaine mole-fraction, melts at 18.2 ± 0.5 o C with an enthalpy of 17.3 ± 0.5 kJ mol -1 . This indicates that the liquid phase around the eutectic composition is stable at room temperature. Moreover, the undercooled liquid mixture does not easily crystallize. The present binary mixture exhibits eutectic behavior similar to the prilocaine-lidocaine mixture in the widely used EMLA topical anesthetic preparation.
Song, Dongjoon; Han, Garam; Kyung, Wonshik; Seo, Jeongjin; Cho, Soohyun; Kim, Beom Seo; Arita, Masashi; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki; Yoshida, Y.; Eisaki, H.; Park, Seung Ryong; Kim, C.
2017-03-01
We performed annealing and angle resolved photoemission spectroscopy studies on electron-doped cuprate Pr1 -xLaCex CuO4 -δ (PLCCO). It is found that the optimal annealing condition is dependent on the Ce content x . The electron number (n ) is estimated from the experimentally obtained Fermi surface volume for x =0.10 , 0.15 and 0.18 samples. It clearly shows a significant and annealing dependent deviation from the nominal x . In addition, we observe that the pseudo-gap at hot spots is also closely correlated with n ; the pseudogap gradually closes as n increases. We established a new phase diagram of PLCCO as a function of n . Different from the x -based one, the new phase diagram shows similar antiferromagnetic and superconducting phases to those of hole doped ones. Our results raise a possibility for absence of disparity between the phase diagrams of electron- and hole-doped cuprates
Energy Technology Data Exchange (ETDEWEB)
Dureckova, Hana, E-mail: houci059@uottawa.ca; Woo, Tom K., E-mail: tom.woo@uottawa.ca [Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 5N6 (Canada); Alavi, Saman, E-mail: saman.alavi@nrc-cnrc.gc.ca [Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 5N6 (Canada); National Research Council of Canada, 100 Sussex Dr., Ottawa, Ontario K1N 6N5 (Canada); Department of Chemical and Biological Engineering, University of British Columbia, Vancouver, British Columbia V6T 1Z3 (Canada)
2016-01-28
Bromine forms a tetragonal clathrate hydrate structure (TS-I) very rarely observed in clathrate hydrates of other guest substances. The detailed structure, energetics, and dynamics of Br{sub 2} and Cl{sub 2} in TS-I and cubic structure I (CS-I) clathrate hydrates are studied in this work using molecular dynamics and quantum chemical calculations. X-ray diffraction studies show that the halogen-water–oxygen distances in the cages of these structures are shorter than the sum of the van der Waals radii of halogen and oxygen atoms. This suggests that the stabilizing effects of halogen bonding or other non-covalent interactions (NCIs) may contribute to the formation of the unique tetragonal bromine hydrate structure. We performed molecular dynamics simulations of Br{sub 2} and Cl{sub 2} clathrate hydrates using our previously developed five-site charge models for the dihalogen molecules [Dureckova et al. Can. J. Chem. 93, 864 (2015)] which reproduce the computed electrostatic potentials of the dihalogens and account for the electropositive σ-hole of the halogen bond donor (the dihalogen). Analysis of the radial distribution functions, enthalpies of encapsulation, velocity and orientation autocorrelation functions, and polar angle distributions are carried out for Br{sub 2} and Cl{sub 2} guests in various cages to contrast the properties of these guests in the TS-I and CS-I phases. Quantum chemical partial geometry optimizations of Br{sub 2} and Cl{sub 2} guests in the hydrate cages using the M06-2X functional give short halogen-water distances compatible with values observed in X-ray diffraction experiments. NCI plots of guest-cage structures are generated to qualitatively show the relative strength of the non-bonding interactions between dihalogens and water molecules. The differences between behaviors of Br{sub 2} and Cl{sub 2} guests in the hydrate cages may explain why bromine forms the unique TS-I phase.
Optimization of the thermodynamic properties and phase diagrams of P2O5-containing systems
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
Moulas, E.; Caddick, M. J.; Tisato, N.; Burg, J.-P.
2012-04-01
The investigation of metamorphic phase equilibria, using software packages that perform thermodynamic calculations, involves a series of important assumptions whose validity can often be questioned but are difficult to test. For example, potential influences of deformation on phase relations, and modification of effective reactant composition (X) at successive stages of equilibrium may both introduce significant uncertainty into phase diagram calculations. This is generally difficult to model with currently available techniques, and is typically not well quantified. We present here a method to investigate such phenomena along pre-defined Pressure-Temperature (P-T) paths, calculating local equilibrium via Gibbs energy minimization. An automated strategy to investigate complex changes in the effective equilibration composition has been developed. This demonstrates the consequences of specified X modification and, more importantly, permits automated calculation of X changes that are likely along the requested path if considering several specified processes. Here we describe calculations considering two such processes and show an additional example of a metamorphic texture that is difficult to model with current techniques. Firstly, we explore the assumption that although water saturation and bulk-rock equilibrium are generally considered to be valid assumptions in the calculation of phase equilibria, the saturation of thermodynamic components ignores mechanical effects that the fluid/melt phase can impose on the rock, which in turn can modify the effective equilibrium composition. Secondly, we examine how mass fractionation caused by porphyroblast growth at low temperatures or progressive melt extraction at high temperatures successively modifies X out of the plane of the initial diagram, complicating the process of determining best-fit P-T paths for natural samples. In particular, retrograde processes are poorly modeled without careful consideration of prograde
Reduced temperature phase diagrams of the silver-rare earths binary systems
International Nuclear Information System (INIS)
Ferro, R.; Delfino, S.; Capelli, R.; Borsese, A.
1975-01-01
Phase equilibria of the silver-rare earth binary systems have been reported in ''reduced temperature'' diagrams (the ''reduced temperature'' being defined as the ratio between a characteristic temperature of the Agsub(x)R.E. phase and the melting temperature of the corresponding R.E. metal, both in 0 K). The smooth trends of the various characteristic reduced temperatures, when plotted against the R.E. atomic number, have been demonstrated. On passing from the light- to the heavy-rare-earths, a correlation has been found between the crossing of these curves and other phenomena, such as the disappearing of the Ag 5 R.E. phases from incongruently, to congruently melting compounds. The trends of the reduced-temperature curves have been briefly discussed in terms of the treatment suggested by Gschneidner together with the volumetric data known for the different Agsub(x)R.E. phases. In addition, the characteristic data of the 1:1 AgR.E. compounds have been compared with those of the analogous AuR.E. phases. (Auth.)
Thermochemical measurements and assessment of the phase diagrams in the system Y-Ba-Cu-O
International Nuclear Information System (INIS)
Boudene, A.; Mohammad, A.
1996-01-01
The aim of this project was to provide a self-consistent set of Gibbs energy data for all phases in the system Y-Ba-Cu-O. Experimental thermochemical investigations by differential thermal analysis (DTA), thermogravimetry (TG), electromotive force measurements (EMF), oxygen coulometric titration (OCT), drop and solution calorimetry, and conventional phase analysis (annealing, quenching, and X-ray diffraction [XRD]) as well as ab initio calculations of interaction energies for the 123 phase have been carried out. The experimental information (phase equilibria, heat capacity, enthalpies of formation, oxygen partial pressures, and so forth) has been used in computer-based assessments of the Gibbs energies. These data have been employed to generate phase diagrams by way of equilibrium computations. All binary and ternary subsystems have been fully assessed. For the quaternary system a dataset covering the subsolidus range has been derived. Applications of the data to practical questions, such as the production of 123 superconductors by an MOCVD process, the producibility of metallic precursors, and the oxidation of a copper-enriched stoichiometric oxide precursor, are demonstrated
Finite size and Coulomb corrections: from nuclei to nuclear liquid vapor phase diagram
International Nuclear Information System (INIS)
Moretto, L.G.; Elliott, J.B.; Phair, L.
2003-01-01
In this paper we consider the problem of obtaining the infinite symmetric uncharged nuclear matter phase diagram from a thermal nuclear reaction. In the first part we shall consider the Coulomb interaction which, because of its long range makes the definition of phases problematic. This Coulomb effect seems truly devastating since it does not allow one to define nuclear phase transitions much above A ∼ 30. However there may be a solution to this difficulty. If we consider the emission of particles with a sizable charge, we notice that a large Coulomb barrier Bc is present. For T << Bc these channels may be considered effectively closed. Consequently the unbound channels may not play a role on a suitably short time scale. Then a phase transition may still be definable in an approximate way. In the second part of the article we shall deal with the finite size problem by means of a new method, the complement method, which shall permit a straightforward extrapolation to the infinite system. The complement approach consists of evaluating the change in free energy occurring when a particle or cluster is moved from one (finite) phase to another. In the case of a liquid drop in equilibrium with its vapor, this is done by extracting a vapor particle of any given size from the drop and evaluating the energy and entropy changes associated with both the vapor particle and the residual liquid drop (complement)
Low temperature thermodynamic investigation of the phase diagram of Sr3Ru2O7
Sun, D.; Rost, A. W.; Perry, R. S.; Mackenzie, A. P.; Brando, M.
2018-03-01
We studied the phase diagram of Sr3Ru2O7 by means of heat capacity and magnetocaloric effect measurements at temperatures as low as 0.06 K and fields up to 12 T. We confirm the presence of a new quantum critical point at 7.5 T which is characterized by a strong non-Fermi-liquid behavior of the electronic specific heat coefficient Δ C /T ˜-logT over more than a decade in temperature, placing strong constraints on theories of its criticality. In particular logarithmic corrections are found when the dimension d is equal to the dynamic critical exponent z , in contrast to the conclusion of a two-dimensional metamagnetic quantum critical end point, recently proposed. Moreover, we achieved a clear determination of the new second thermodynamic phase adjoining the first one at lower temperatures. Its thermodynamic features differ significantly from those of the dominant phase and characteristics expected of classical equilibrium phase transitions are not observed, indicating fundamental differences in the phase formation.
International Nuclear Information System (INIS)
Kantar, Ersin; Ertaş, Mehmet; Keskin, Mustafa
2014-01-01
The dynamic phase diagrams of a cylindrical Ising nanowire in the presence of a time dependent magnetic field are obtained by using the effective-field theory with correlations based on the Glauber-type stochastic dynamics. According to the values of interaction parameters, a number of interesting properties have been found in the dynamic phase diagrams, such as many dynamic critical points (tricritical point, double critical end point, critical end point, zero temperature critical point, multicritical point, tetracritical point, and triple point) as well as reentrant phenomena. - Highlights: • The cylindrical Ising nanowire is investigated within the Glauber dynamics based on EFT. • The time variations of average order parameters to find phases are studied. • The dynamic phase diagrams are found for the different interaction parameters. • The system displays the critical points as well as a reentrant behavior
Energy Technology Data Exchange (ETDEWEB)
Kantar, Ersin; Ertaş, Mehmet, E-mail: mehmetertas@erciyes.edu.tr; Keskin, Mustafa
2014-06-01
The dynamic phase diagrams of a cylindrical Ising nanowire in the presence of a time dependent magnetic field are obtained by using the effective-field theory with correlations based on the Glauber-type stochastic dynamics. According to the values of interaction parameters, a number of interesting properties have been found in the dynamic phase diagrams, such as many dynamic critical points (tricritical point, double critical end point, critical end point, zero temperature critical point, multicritical point, tetracritical point, and triple point) as well as reentrant phenomena. - Highlights: • The cylindrical Ising nanowire is investigated within the Glauber dynamics based on EFT. • The time variations of average order parameters to find phases are studied. • The dynamic phase diagrams are found for the different interaction parameters. • The system displays the critical points as well as a reentrant behavior.
Energy Technology Data Exchange (ETDEWEB)
Ning Shuang [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Bian Xiufang, E-mail: xfbian@sdu.edu.c [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Ren Zhenfeng [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061 (China)
2010-09-01
Activation energy is obtained from temperature dependence of viscosities by means of a fitting to the Arrhenius equation for liquid alloys of Cu-Sb, Cu-Te, Cu-Sn and Cu-Ag systems. We found that the changing trend of activation energy curves with concentration is similar to that of liquidus in the phase diagrams. Moreover, a maximum value of activation energy is in the composition range of the intermetallic phases and a minimum value of activation energy is located at the eutectic point. The correlation between the activation energy and the phase diagrams has been further discussed.
Universal scattering response across the type-II Weyl semimetal phase diagram
Rüßmann, P.; Weber, A. P.; Glott, F.; Xu, N.; Fanciulli, M.; Muff, S.; Magrez, A.; Bugnon, P.; Berger, H.; Bode, M.; Dil, J. H.; Blügel, S.; Mavropoulos, P.; Sessi, P.
2018-02-01
The discovery of Weyl semimetals represents a significant advance in topological band theory. They paradigmatically enlarged the classification of topological materials to gapless systems while simultaneously providing experimental evidence for the long-sought Weyl fermions. Beyond fundamental relevance, their high mobility, strong magnetoresistance, and the possible existence of even more exotic effects, such as the chiral anomaly, make Weyl semimetals a promising platform to develop radically new technology. Fully exploiting their potential requires going beyond the mere identification of materials and calls for a detailed characterization of their functional response, which is severely complicated by the coexistence of surface- and bulk-derived topologically protected quasiparticles, i.e., Fermi arcs and Weyl points, respectively. Here, we focus on the type-II Weyl semimetal class in which we find a stoichiometry-dependent phase transition from a trivial to a nontrivial regime. By exploring the two extreme cases of the phase diagram, we demonstrate the existence of a universal response of both surface and bulk states to perturbations. We show that quasiparticle interference patterns originate from scattering events among surface arcs. Analysis reveals that topologically nontrivial contributions are strongly suppressed by spin texture. We also show that scattering at localized impurities can generate defect-induced quasiparticles sitting close to the Weyl point energy. These give rise to strong peaks in the local density of states, which lift the Weyl node, significantly altering the pristine low-energy spectrum. Remarkably, by comparing the WTe2 and the MoTe2 cases we found that scattering response and topological transition are not directly linked. Visualizing the existence of a universal microscopic response to scattering has important consequences for understanding the unusual transport properties of this class of materials. Overall, our observations provide
Energy Technology Data Exchange (ETDEWEB)
Lu, Z X; Teng, B H; Rong, Y H; Lu, X H; Yang, X [School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054 (China)], E-mail: phytbh@163.com
2010-03-15
Within the framework of effective-field theory with correlations, the phase diagrams of an N-layer ferroelectric thin film with two surface layers are studied by the differential operator technique based on the spin-1/2 transverse Ising model. A general analytical equation for the phase diagram of a ferroelectric thin film with arbitrary layer number as well as exchange interactions and transverse fields is derived, and then the effects of exchange interactions and transverse fields on phase diagrams are discussed for an arbitrary layer number N. Meanwhile, the crossover features, from the ferroelectric-dominant phase diagram (FPD) to the paraelectric-dominant phase diagram (PPD), for various parameters of an N-layer ferroelectric thin film with two surface layers are investigated. As a result, an N-independent common intersection point equation is obtained, and the three-dimensional curved surfaces for the crossover values are constructed. In comparison with the usual mean-field approximation, the differential operator technique with correlations reduces to some extent the ferroelectric features of a ferroelectric thin film.
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.
Phase diagrams and phase transformations in 'Zirlo': Zr-1% Sn-1% Nb (0,1% Fe)
International Nuclear Information System (INIS)
Canay, Marcelo G.
1996-01-01
The transformation temperatures and the phases present in Zr-base alloys with 1% at. Nb, (0,1 and 0,8) % at. Sn, (0,2 and 0,7) % at. Fe and 600 and 6000 ppmat O were studied it the present work. α ↔ α + β and α + β ↔ β transformation temperatures were determined by means of electrical resistivity variation v. temperature measurements. Scanning Electronic Microscopy (SEM) and quantitative microanalysis techniques were used in order to study the microstructures and chemical composition of the phases appearing at three different annealing temperatures (600, 800 and 850 C degrees). Samples annealed at 600 C degrees were also analyzed by X-ray diffraction methods. Oxygen influence turned out to increase the α + β ↔ β transformation temperature, while iron produced a decrease in the α ↔ α + β one. Comparing with literature data we concluded that tin increases the α + β ↔ β and decreases the α ↔ α + β temperatures while niobium decreases both. The samples annealed at 800 and 850 C degrees, showed two different microstructures of α-phases: α-plates which correspond to the α-phases portion at the annealing temperature and α-Widmanstaetten like structure formed from the β-phase when quenching the sample. A Widmanstaetten like structure consisting in α phase plates with a supersaturated (in Nb and Fe) α phase (α s ) in between was observed at 600 C degrees. It is in this α s phase the different intermetallic phases could precipitate. We were only able to identify Zr 3 Fe in two alloys with low tin and oxygen content. (author)
Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures
Pedersen, Ulf R.; Schrøder, Thomas B.; Dyre, Jeppe C.
2018-04-01
The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separating into a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixtures consisting of up to 50% small (B ) particles showing, in particular, that the melting temperature of the standard KA system at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, the system crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoff in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure is the thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constant pressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorph theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which viscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.
Light nuclei production as a probe of the QCD phase diagram
Sun, Kai-Jia; Chen, Lie-Wen; Ko, Che Ming; Pu, Jie; Xu, Zhangbu
2018-06-01
It is generally believed that the quark-hadron transition at small values of baryon chemical potentials μB is a crossover but changes to a first-order phase transition with an associated critical endpoint (CEP) as μB increases. Such a μB-dependent quark-hadron transition is expected to result in a double-peak structure in the collision energy dependence of the baryon density fluctuation in heavy-ion collisions with one at lower energy due to the spinodal instability during the first-order phase transition and another at higher energy due to the critical fluctuations in the vicinity of the CEP. By analyzing the data on the p, d and 3H yields in central heavy-ion collisions within the coalescence model for light nuclei production, we find that the relative neutron density fluctuation Δρn = 〈(δρn) 2 〉 /〈ρn 〉 2 at kinetic freeze-out indeed displays a clear peak at √{sNN } = 8.8GeV and a possible strong re-enhancement at √{sNN } = 4.86GeV. Our findings thus provide a strong support for the existence of a first-order phase transition at large μB and its critical endpoint at a smaller μB in the temperature versus baryon chemical potential plane of the QCD phase diagram.
A partial phase diagram of Pt-rich Pt-Mn alloys
Sembiring, T; Ohshima, K I; Ota, K; Shishido, T
2002-01-01
We have performed the X-ray and electron diffraction studies to reconstruct a partial phase diagram of Pt-rich Pt-Mn alloys in the composition range of 10 to 35 at.% Mn. Electrical resistivity measurement was also used for determining the order-disorder transition temperature in Pt-14.2 at.% Mn alloy. The phase boundary between Cu sub 3 Au type and ABC sub 6 type ordered structures is established, in which the latter has been found recently by the present [J.Phys. Soc. Jpn. 71 (2002) 681]. In the ABC sub 6 type ordered phase, superlattice reflections both at 1/2 1/2 1/2 and its equivalent position (L-point) and at 100, 110 and their equivalent positions (X-point) appear in the composition range from 12.5 to 14.4 at.% Mn below 682degC. In the Cu sub 3 Au type ordered phase, diffuse maxima at L-point appear in the composition range from 15.9 to 19.7 at.% Mn in addition to the superlattice reflections at X-point. The Cu sub 3 Au type ordered structure is found to be stable in the composition range from 19.7 to 3...
Phase diagram and topological phases in the triangular lattice Kitaev-Hubbard model
Li, Kai; Yu, Shun-Li; Gu, Zhao-Long; Li, Jian-Xin
2016-09-01
We study the half-filled Hubbard model on a triangular lattice with spin-dependent Kitaev-like hopping. Using the variational cluster approach, we identify five phases: a metallic phase, a non-coplanar chiral magnetic order, a 120° magnetic order, a nonmagnetic insulator (NMI), and an interacting Chern insulator (CI) with a nonzero Chern number. The transition from CI to NMI is characterized by the change of the charge gap from an indirect band gap to a direct Mott gap. Based on the slave-rotor mean-field theory, the NMI phase is further suggested to be a gapless Mott insulator with a spinon Fermi surface or a fractionalized CI with nontrivial spinon topology, depending on the strength of the Kitaev-like hopping. Our work highlights the rising field in which interesting phases emerge from the interplay between band topology and Mott physics.
Magnetic phase diagram of ErNi2B2C
DEFF Research Database (Denmark)
Jensen, A.; Toft, K.N.; Abrahamsen, A.B.
2004-01-01
The magnetic phase diagram of the superconductor ErNi2B2C (T-c = 11 K and T-N = 6 K) has been studied by neutron diffraction as a function of temperature and magnetic field applied along the symmetry directions [010], [110] and [001] of the tetragonal crystal structure. A series of commensurate...... magnetic structures, consistent with a transversely polarized spin-density wave with modulation vectors Q = n/ma* (0.55 less than or equal to n/m field model that has been established from...... an analysis of bulk magnetization and zero-field neutron diffraction data. The model accounts for most of the observed features but fails to explain the occurrence of a small component Qdelta approximate to -0.005b* observed close to H-c2 when the field is applied along [110]. (C) 2004 Elsevier B.V. All...
Phase diagram and Chiral Magnetic Effect in Dirac Semimetals from Lattice Simulation
Directory of Open Access Journals (Sweden)
Boyda D.L.
2018-01-01
Full Text Available Dirac Semimetals Na3Bi and Cd3As2 are recently discovered materials, which low energy electronic spectrum is described by two flavours of massless 3+1D fermions. In order to study electronic properties of these materials we formulated lattice field theory with rooted staggered fermions on anisotropic lattice. It is shown that in the limit of zero temporal lattice spacing this theory reproduces effective theory of Dirac semimetals. Using the lattice field theory we study the phase diagram of Dirac semimetals in the plane effective coupling constant - Fermi velocity anisotropy. We also measure conductivity of Dirac Semimetals within lattice field theory in external magnetic field. Our results confirm the existence of Chiral Magnetic Effect in Dirac Semimetals.
Phase diagrams for the spatial public goods game with pool punishment
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.
Kriegler, F. J.; Christenson, D.; Gordon, M.; Kistler, R.; Lampert, S.; Marshall, R.; Mclaughlin, R.
1974-01-01
The Midas System is a third-generation, fast, multispectral recognition system able to keep pace with the large quantity and high rates of data acquisition from present and projected sensors. A principal objective of the MIDAS Program is to provide a system well interfaced with the human operator and thus to obtain large overall reductions in turn-around time and significant gains in throughput. The hardware and software generated in Phase I of the overall program are described. The system contains a mini-computer to control the various high-speed processing elements in the data path and a classifier which implements an all-digital prototype multivariate-Gaussian maximum likelihood decision algorithm operating at 2 x 100,000 pixels/sec. Sufficient hardware was developed to perform signature extraction from computer-compatible tapes, compute classifier coefficients, control the classifier operation, and diagnose operation. The MIDAS construction and wiring diagrams are given.
Some phase diagram studies of systems with fission product elements for fast reactor fuels
International Nuclear Information System (INIS)
Haines, H.R.; Potter, P.E.; Rand, M.H.
1979-01-01
The results of some experimental studies on the uranium-carbon- and plutonium-carbon-ternary systems with rhenium and technetium are first described. All the systems are characterized by ternary compounds; in particular two new ternary compounds are reported for the U-Tc-C system. Some studies on the Pu-Cr-C system have revealed two ternary compounds whilst there are no such compounds found in the Pu-Ni-C system. In the second part of the paper some calculations of phase diagrams of the binary systems Mo-Tc, Tc-Rh and Tc-Pd together with the ternary systems Mo-Tc-Rh, Mo-Tc-Pd and Mo-Ru-Pd are presented. A regular solution model has been used to describe the thermodynamic properties of the solutions. (orig.) [de
International Nuclear Information System (INIS)
Oubelkacem, A.; El Aouad, N.; Benaboud, A.; Saber, M.
2004-01-01
Using the effective field theory with a probability distribution technique that accounts for the self-spin correlation functions, the magnetic properties of the Ising superlattice consisting of two ferromagnetic materials A and B, with L a layers of diluted spins S a =((1)/(2)) and L b layers of diluted spins S b =1 in an applied transverse field Ω with antiferromagnetic interface coupling are examined. For fixed values of the reduced exchange interactions and the concentration c of magnetic atoms, the phase diagrams and the total magnetization for the superlattice are studied as a function of the transverse field and the temperature. We find a number of characteristic phenomena. In particular, the effect of the concentration c of magnetic atoms, the interlayer coupling and the transverse field on both the compensation temperature and the magnetization profiles are clarified. Some of them may be related to the experimental works of rare-earth (RE)/transition metal (TM) multilayer films
International Nuclear Information System (INIS)
Oubelkacem, A.; El Aouad, N.; Bentaleb, M.; Laaboudi, B.; Saber, M.
2004-01-01
Using the effective field theory with a probability distribution technique that accounts for the self-spin correlation functions, the magnetic properties of the diluted Ising superlattice consisting of two ferromagnetic materials A and B, with L a layers of diluted spins S a =((1)/(2)) and L b layers of diluted spins S b =1 with antiferromagnetic interface coupling are examined. For fixed values of the reduced exchange interactions and the concentration c of magnetic atoms, the phase diagrams, the two sublattice magnetizations and the total magnetization for the superlattice with the same spin S a =S b =((1)/(2)) and for S a =((1)/(2)), S b =1 are studied as a function of the temperature. We find a number of characteristic phenomena. In particular, the effect of the concentration c of magnetic atoms, the interlayer coupling and the layer thickness on both the compensation temperature and the magnetization profiles are clarified
The QCD Phase Diagram for Three Degenerate Flavors and Small Baryon Density
De Forcrand, Philippe; Forcrand, Ph. de
2003-01-01
We present results for the phase diagram of three flavor QCD for \\mu_B ~ 500 MeV. Our simulations are performed with imaginary chemical potential \\mu_I for which the fermion determinant is positive. Physical observables are then fitted by truncated Taylor series and continued to real chemical potential. We map out the location of the critical line T_c(\\mu_B) with an accuracy up to terms of order (\\mu_B/T)^6. We also give first results on a determination of the critical endpoint of the transition and its quark mass dependence. Our results for the endpoint differ significantly from those obtained by other methods, and we discuss possible reasons for this.
Melt-gas phase equilibria and state diagrams of the selenium-tellurium system
Volodin, V. N.; Trebukhov, S. A.; Burabaeva, N. M.; Nitsenko, A. V.
2017-05-01
The partial pressures of saturated vapor of the components in the Se-Te system are determined and presented in the form of temperature-concentration dependences from which the boundaries of the melt-gas phase transition are calculated at atmospheric pressure and vacuums of 2000 and 100 Pa. The existence of azeotropic mixtures is revealed. It is found that the points of inseparably boiling melts correspond to 7.5 at % of Se and 995°C at 101325 Pa, 10.9 at % at 673°C and 19.5 at % at 522°C in vacuums of 2000 and 100 Pa, respectively. A complete state diagram is constructed, including the fields of gas-liquid equilibria at atmospheric and low pressures, the boundaries of which allow us to assess the behavior of selenium and tellurium upon distillation fractionation.
Intermetallic phases in the iron-rich region of the Zr-Fe phase diagram
Energy Technology Data Exchange (ETDEWEB)
Granovsky, M.S. [Comision Nacional de Energia Atomica, Buenos Aires (Argentina). Dept. de Materiales; Arias, D. [Comision Nacional de Energia Atomica, Buenos Aires (Argentina). Dept. de Materiales
1996-04-01
Intermetallic phases in the Fe-rich region of the Zr-Fe system are studied by X-ray diffraction and optical and electron microscopy. The chemical composition of each phase has been quantitatively measured in a electron microprobe. The stable phases found in this region are ZrFe{sub 2}, Zr{sub 6}Fe{sub 23} and ({alpha}Fe). ZrFe{sub 2} is identified as a cubic Laves type phase (C15) and the ZrFe{sub 2}/ZrFe{sub 2}+Zr{sub 6}Fe{sub 23} boundary composition is 73{+-}1 at.% Fe. Zr{sub 6}Fe{sub 23} is a cubic phase of the Th{sub 6}Mn{sub 23} type and its composition is 80.0{+-}1.5 at.% Fe. The eutectic L{r_reversible}Zr{sub 6}Fe{sub 23}+{tau}-Fe transformation temperature and composition are 1325 C and 91{+-}1 at.% Fe, respectively. The solubility of Zr in {tau}-Fe at 1012 C is 500{+-}50 appm and 1000{+-}100 appm close to the eutectic temperature. (orig.).
Intermetallic phases in the iron-rich region of the Zr-Fe phase diagram
International Nuclear Information System (INIS)
Granovsky, M.S.; Arias, D.
1996-01-01
Intermetallic phases in the Fe-rich region of the Zr-Fe system are studied by X-ray diffraction and optical and electron microscopy. The chemical composition of each phase has been quantitatively measured in a electron microprobe. The stable phases found in this region are ZrFe 2 , Zr 6 Fe 23 and (αFe). ZrFe 2 is identified as a cubic Laves type phase (C15) and the ZrFe 2 /ZrFe 2 +Zr 6 Fe 23 boundary composition is 73±1 at.% Fe. Zr 6 Fe 23 is a cubic phase of the Th 6 Mn 23 type and its composition is 80.0±1.5 at.% Fe. The eutectic L↔Zr 6 Fe 23 +τ-Fe transformation temperature and composition are 1325 C and 91±1 at.% Fe, respectively. The solubility of Zr in τ-Fe at 1012 C is 500±50 appm and 1000±100 appm close to the eutectic temperature. (orig.)
International Nuclear Information System (INIS)
Keskin, Mustafa; Canko, Osman; Deviren, Bayram
2007-01-01
We analyze, within a mean-field approach, the stationary states of the kinetic spin-32 Blume-Capel (BC) model by the Glauber-type stochastic dynamics and subject to a time-dependent oscillating external magnetic field. The dynamic phase transition (DPT) points are obtained by investigating the behavior of the dynamic magnetization as a function of temperature and as well as calculating the Liapunov exponent. Phase diagrams are constructed in the temperature and crystal-field interaction plane. We find five fundamental types of phase diagrams for the different values of the reduced magnetic field amplitude parameter (h) in which they present a disordered, two ordered phases and the coexistences phase regions. The phase diagrams also exhibit a dynamic double-critical end point for 0 5.06
Energy Technology Data Exchange (ETDEWEB)
Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)]. E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2007-06-15
We analyze, within a mean-field approach, the stationary states of the kinetic spin-32 Blume-Capel (BC) model by the Glauber-type stochastic dynamics and subject to a time-dependent oscillating external magnetic field. The dynamic phase transition (DPT) points are obtained by investigating the behavior of the dynamic magnetization as a function of temperature and as well as calculating the Liapunov exponent. Phase diagrams are constructed in the temperature and crystal-field interaction plane. We find five fundamental types of phase diagrams for the different values of the reduced magnetic field amplitude parameter (h) in which they present a disordered, two ordered phases and the coexistences phase regions. The phase diagrams also exhibit a dynamic double-critical end point for 0
Thermochemical and phase diagram studies of the Sn-Zn-Ni system
International Nuclear Information System (INIS)
Gandova, V.D.; Broz, P.; Bursik, J.; Vassilev, G.P.
2011-01-01
Highlights: → Sn-Zn-Ni phase diagram in the vicinity of the Sn-Zn system. → Unidentified compositions (UX1-UX4) are repeatedly observed. → This indicates up to 6 ternary compounds in the system. → A ternary eutectic reaction at around 190 o C is found. - Abstract: The phase diagram Sn-Zn-Ni was studied by means of DSC and electron microprobe analysis. The samples were positioned in three isopleth sections with nickel contents of 0.04 (section 1), 0.08 (section 2) and 0.12 (section 3) mole fractions. The mole fractions of Sn corresponding to the particular sections were as follows: from 0.230 to 0.768 (section 1), from 0.230 to 0.736 (section 2); from 0.220 to 0.704 (section 3). Mixtures of pure metals were sealed under vacuum in quartz ampoules and annealed at 350 o C. The solid phases identified in the samples were: γ-(i.e. Ni 5 Zn 21 ), (Zn) and the ternary phase T1. Unidentified compositions were observed. One of them: UX1 (X Ni = 0.071 ± 0.005, X Sn = 0.439 ± 0.009 and X Zn = 0.490 ± 0.010) might indicate another (stable or metastable) ternary compound (T3) in the system Sn-Zn-Ni. Considering the data obtained by combining DSC with microstructure observations, the studied alloys could be divided in two groups (A and B). A ternary eutectic reaction at around 190 o C is common for the A-group alloys. The phases taking part in this reaction are, probably, Ni 5 Zn 21 , (Zn), (βSn) and liquid. B-group samples do not show ternary eutectic reaction and are also characterized by the presence of the ternary compound T1 (absent in the A-group alloys). Four other groups of thermal arrests were registered (TA 1 -TA 4 ). It was found that TA 2 peaks were characteristic for most of the A-group samples, while TA 1 peaks were registered with all B-group samples.
Phase transition temperatures of Sn-Zn-Al system and their comparison with calculated phase diagrams
Czech Academy of Sciences Publication Activity Database
Smetana, B.; Zlá, S.; Kroupa, Aleš; Žaludová, M.; Drápala, J.; Burkovič, R.; Petlák, D.
2012-01-01
Roč. 110, č. 1 (2012), s. 369-378 ISSN 1388-6150 R&D Projects: GA MŠk(CZ) OC08053 Institutional support: RVO:68081723 Keywords : Sn-Zn-Al system * DTA * phase transition temperatures Subject RIV: BJ - Thermodynamics Impact factor: 1.982, year: 2012
Phase diagram of multiferroic KCu3As2O7(OD ) 3
Nilsen, Gøran J.; Simonet, Virginie; Colin, Claire V.; Okuma, Ryutaro; Okamoto, Yoshihiko; Tokunaga, Masashi; Hansen, Thomas C.; Khalyavin, Dmitry D.; Hiroi, Zenji
2017-06-01
The layered compound KCu3As2O7(OD ) 3 , comprising distorted kagome planes of S =1 /2 Cu2 + ions, is a recent addition to the family of type-II multiferroics. Previous zero-field neutron diffraction work has found two helically ordered regimes in KCu3As2O7(OD ) 3 , each showing a distinct coupling between the magnetic and ferroelectric order parameters. Here, we extend this work to magnetic fields up to 20 T using neutron powder diffraction, capacitance, polarization, and high-field magnetization measurements, hence determining the H -T phase diagram. We find metamagnetic transitions in both low-temperature phases around μ0Hc˜3.7 T, which neutron powder diffraction reveals to correspond to rotations of the helix plane away from the easy plane, as well as a small change in the propagation vector. Furthermore, we show that the sign of the ferroelectric polarization is reversible in a magnetic field, although no change is observed (or expected on the basis of the magnetic structure) due to the transition at 3.7 T. We finally justify the temperature dependence of the polarization in both zero-field ordered phases by a symmetry analysis of the free energy expansion, and attempt to account for the metamagnetic transition by adding anisotropic exchange interactions to our existing model for KCu3As2O7(OD ) 3 .
Kadoura, Ahmad
2011-06-06
Lennard‐Jones (L‐J) and Buckingham exponential‐6 (exp‐6) potential models were used to produce isotherms for methane at temperatures below and above critical one. Molecular simulation approach, particularly Monte Carlo simulations, were employed to create these isotherms working with both canonical and Gibbs ensembles. Experiments in canonical ensemble with each model were conducted to estimate pressures at a range of temperatures above methane critical temperature. Results were collected and compared to experimental data existing in literature; both models showed an elegant agreement with the experimental data. In parallel, experiments below critical temperature were run in Gibbs ensemble using L‐J model only. Upon comparing results with experimental ones, a good fit was obtained with small deviations. The work was further developed by adding some statistical studies in order to achieve better understanding and interpretation to the estimated quantities by the simulation. Methane phase diagrams were successfully reproduced by an efficient molecular simulation technique with different potential models. This relatively simple demonstration shows how powerful molecular simulation methods could be, hence further applications on more complicated systems are considered. Prediction of phase behavior of elemental sulfur in sour natural gases has been an interesting and challenging field in oil and gas industry. Determination of elemental sulfur solubility conditions helps avoiding all kinds of problems caused by its dissolution in gas production and transportation processes. For this purpose, further enhancement to the methods used is to be considered in order to successfully simulate elemental sulfur phase behavior in sour natural gases mixtures.
High-Pressure High-Temperature Phase Diagram of the Organic Crystal Paracetamol
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.
Using the electrochemical dimension to build water/Ru(0001) phase diagram
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.
Existence of a critical point in the phase diagram of the ideal relativistic neutral Bose gas
International Nuclear Information System (INIS)
Park, Jeong-Hyuck; Kim, Sang-Woo
2011-01-01
We explore the phase transitions of the ideal relativistic neutral Bose gas confined in a cubic box, without assuming the thermodynamic limit nor continuous approximation. While the corresponding non-relativistic canonical partition function is essentially a one-variable function depending on a particular combination of temperature and volume, the relativistic canonical partition function is genuinely a two-variable function of them. Based on an exact expression for the canonical partition function, we performed numerical computations for up to 10 5 particles. We report that if the number of particles is equal to or greater than a critical value, which amounts to 7616, the ideal relativistic neutral Bose gas features a spinodal curve with a critical point. This enables us to depict the phase diagram of the ideal Bose gas. The consequent phase transition is first order below the critical pressure or second order at the critical pressure. The exponents corresponding to the singularities are 1/2 and 2/3, respectively. We also verify the recently observed 'Widom line' in the supercritical region.
Global mean-field phase diagram of the spin-1 Ising ferromagnet in a random crystal field
Borelli, M. E. S.; Carneiro, C. E. I.
1996-02-01
We study the phase diagram of the mean-field spin-1 Ising ferromagnet in a uniform magnetic field H and a random crystal field Δi, with probability distribution P( Δi) = pδ( Δi - Δ) + (1 - p) δ( Δi). We analyse the effects of randomness on the first-order surfaces of the Δ- T- H phase diagram for different values of the concentration p and show how these surfaces are affected by the dilution of the crystal field.
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
International Nuclear Information System (INIS)
Xu, Shurui; Fan, Shuanshi; Yao, Haiyuan; Wang, Yanhong; Lang, Xuemei; Lv, Pingping; Fang, Songtian
2017-01-01
Highlights: • The equilibrium data in THI solution based formation water is first investigated. • The 0.55 mass fraction concentration of EG 0.55 mass fraction fills the vacancy of this area. • The testing pressure range from 4.22 MPa to 34.72 MPa was rare in published data. - Abstract: In this paper, the three-phase coexistence points are generated for multicomponent gas hydrate in methanol (MeOH) solution for (0.05, 0.10, 0.15, and 0.35) mass fraction and ethylene glycol (EG) solution for (0.05, 0.10, 0.15, 0.35, 0.40 and 0.55) mass fraction. The phase equilibrium curves of different system were obtained by an isochoric pressure-search method on high pressure apparatus. The phase equilibrium regions of multicomponent gas hydrate were measured using the same composition of natural gas distributed in the South China Sea. And the different concentration solutions were prepared based formation water. The experimental data were measured in a wide range temperature from 267.74 to 298.53 K and a wide range pressure from 4.22 MPa to 34.72 MPa. The results showed that the hydrate phase equilibrium curves shifted to the inhibition region in accordance with the increased inhibitor concentration. In addition, the equilibrium temperature would decrease about 2.7 K when the concentration of MeOH increased 0.05 mass fraction. Besides, the suppression temperature was 1.25 K with the 0.05 mass fraction increase of EG concentration in the range of 0.05 mass fraction to 0.15 mass fraction. While in high EG concentration region, the suppression temperature was 3.3 K with the same increase of EG concentration (0.05 mass fraction).
Application of Ab Initio Results in Modeling Phase Diagrams Containing Complex Phases
Czech Academy of Sciences Publication Activity Database
Šob, Mojmír; Kroupa, Aleš; Pavlů, Jana; Vřešťál, J.
2012-01-01
Roč. 6, č. 1 (2012), s. 39-47 ISSN 1880-9871 R&D Projects: GA ČR(CZ) GAP108/10/1908; GA MŠk(CZ) OC10008; GA MŠk LD11024; GA MŠk(CZ) ED1.1.00/02.0068 Institutional research plan: CEZ:AV0Z20410507 Keywords : computer aided analysis * iron and steel * phase transformations Subject RIV: BJ - Thermodynamics
Thermodynamic study of the A-B phase transition in superfluid 3He: Phase diagram and consequences
International Nuclear Information System (INIS)
Hahn, I.
1993-01-01
The authors have measured the A-B phase transition temperature of superfluid 3 He at pressures from zero to 29 bars, and in all magnetic fields up to the high field limit of the B phase (0.59 Tesla). This work is the first precision measurement of the A-B phase transition over the entire phase diagram (P, T, B). Measurements at low magnetic fields can be related to microscopic interactions in liquid 3 He. The results show that all current microscopic models of normal liquid 3 He are incomplete. Also, the results suggest the possibility that the conventional identification of the order parameter of superfluid 3 He-A is incorrect. The measurements at high magnetic fields can be related through thermodynamic identities to quantities which are immeasurable directly, such as the molar volume changes at the A-B phase transition, and the specific heat of the A-phase of superfluid 3 He in the limit T → 0. The authors detect the phase transition by monitoring the attenuation of zero around traversing a 4-mm path in the superfluid. Because thermometry is so crucial to the success of the measurements, the authors elected to use two independent thermometers. The authors use a pulsed NMR measurement of the susceptibility of Pt nuclei, which varies as 1/T, to guarantee linearity of the temperature scale. In order to achieve the high resolution required by the experiment, the authors also use an LCMN thermometer driven by a unique digital bridge which the authors constructed
International Nuclear Information System (INIS)
Keskin, Mustafa; Polat, Yasin
2009-01-01
The phase diagrams of the nonequilibrium mixed spin-3/2 and spin-2 Ising ferrimagnetic system on square lattice under a time-dependent external magnetic field are presented by using the Glauber-type stochastic dynamics. The model system consists of two interpenetrating sublattices of spins σ=3/2 and S=2, and we take only nearest-neighbor interactions between pairs of spins. The system is in contact with a heat bath at absolute temperature T abs and the exchange of energy with the heat bath occurs via one-spin flip of the Glauber dynamics. First, we investigate the time variations of average order parameters to find the phases in the system and then the thermal behavior of the dynamic order parameters to obtain the dynamic phase transition (DPT) points as well as to characterize the nature (first- or second-order) phase transitions. The dynamic phase diagrams are presented in two different planes. Phase diagrams contain paramagnetic (p), ferrimagnetic (i 1 , i 2 , i 3 ) phases, and three coexistence or mixed phase regions, namely i 1 +p, i 2 +p and i 3 +p mixed phases that strongly depend on interaction parameters.
Energy Technology Data Exchange (ETDEWEB)
Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr; Polat, Yasin [Institutes of Science, Erciyes University, 38039 Kayseri (Turkey)
2009-12-15
The phase diagrams of the nonequilibrium mixed spin-3/2 and spin-2 Ising ferrimagnetic system on square lattice under a time-dependent external magnetic field are presented by using the Glauber-type stochastic dynamics. The model system consists of two interpenetrating sublattices of spins {sigma}=3/2 and S=2, and we take only nearest-neighbor interactions between pairs of spins. The system is in contact with a heat bath at absolute temperature T{sub abs} and the exchange of energy with the heat bath occurs via one-spin flip of the Glauber dynamics. First, we investigate the time variations of average order parameters to find the phases in the system and then the thermal behavior of the dynamic order parameters to obtain the dynamic phase transition (DPT) points as well as to characterize the nature (first- or second-order) phase transitions. The dynamic phase diagrams are presented in two different planes. Phase diagrams contain paramagnetic (p), ferrimagnetic (i{sub 1}, i{sub 2}, i{sub 3}) phases, and three coexistence or mixed phase regions, namely i{sub 1}+p, i{sub 2}+p and i{sub 3}+p mixed phases that strongly depend on interaction parameters.
Energy Technology Data Exchange (ETDEWEB)
Ertas, Mehmet [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Institute of Science, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Department of Physics, Nevsehir University, 50300 Nevsehir (Turkey); Keskin, Mustafa, E-mail: keskin@erciyes.edu.tr [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2012-03-15
The dynamic phase transitions are studied in the kinetic spin-2 Blume-Capel model under a time-dependent oscillating magnetic field using the effective-field theory with correlations. The effective-field dynamic equation for the average magnetization is derived by employing the Glauber transition rates and the phases in the system are obtained by solving this dynamic equation. The nature (first- or second-order) of the dynamic phase transition is characterized by investigating the thermal behavior of the dynamic magnetization and the dynamic phase transition temperatures are obtained. The dynamic phase diagrams are constructed in the reduced temperature and magnetic field amplitude plane and are of seven fundamental types. Phase diagrams contain the paramagnetic (P), ferromagnetic-2 (F{sub 2}) and three coexistence or mixed phase regions, namely the F{sub 2}+P, F{sub 1}+P and F{sub 2}+F{sub 1}+P, which strongly depend on the crystal-field interaction (D) parameter. The system also exhibits the dynamic tricritical behavior. - Highlights: Black-Right-Pointing-Pointer Dynamic phase transitions are studied in spin-2 BC model using EFT. Black-Right-Pointing-Pointer Dynamic phase diagrams are constructed in (T/zJ, h/zJ) plane. Black-Right-Pointing-Pointer Seven fundamental types of dynamic phase diagrams are found in the system. Black-Right-Pointing-Pointer System exhibits dynamic tricritical behavior.
Thermodynamic study of sodium-iron oxides. Part 2. Ternary phase diagram of the Na-Fe-O system
International Nuclear Information System (INIS)
Huang, Jintao; Furukawa, Tomohiro; Aoto, Kazumi
2003-01-01
Studies on ternary phase diagrams of the Na-Fe-O system have been carried out from the thermodynamic point of view. Thermodynamic data of main ternary Na-Fe oxides Na 4 FeO 3 (s), Na 3 FeO 3 (s), Na 5 FeO 4 (s) and Na 8 Fe 2 O 7 (s) have been assessed. A user database has been created by reviewing literature data together with recent DSC and vapor pressure measurements by the present authors. New ternary phase diagrams of the Na-Fe-O system have been constructed from room temperature to 1000K. Stable conditions of the ternary oxides at 800K were presented in predominance diagram as functions of oxygen pressure and sodium pressure
High-throughput continuous hydrothermal synthesis of an entire nanoceramic phase diagram.
Weng, Xiaole; Cockcroft, Jeremy K; Hyett, Geoffrey; Vickers, Martin; Boldrin, Paul; Tang, Chiu C; Thompson, Stephen P; Parker, Julia E; Knowles, Jonathan C; Rehman, Ihtesham; Parkin, Ivan; Evans, Julian R G; Darr, Jawwad A
2009-01-01
A novel High-Throughput Continuous Hydrothermal (HiTCH) flow synthesis reactor was used to make directly and rapidly a 66-sample nanoparticle library (entire phase diagram) of nanocrystalline Ce(x)Zr(y)Y(z)O(2-delta) in less than 12 h. High resolution PXRD data were obtained for the entire heat-treated library (at 1000 degrees C/1 h) in less than a day using the new robotic beamline I11, located at Diamond Light Source (DLS). This allowed Rietveld-quality powder X-ray diffraction (PXRD) data collection of the entire 66-sample library in <1 day. Consequently, the authors rapidly mapped out phase behavior and sintering behaviors for the entire library. Out of the entire 66-sample heat-treated library, the PXRD data suggests that 43 possess the fluorite structure, of which 30 (out of 36) are ternary compositions. The speed, quantity and quality of data obtained by our new approach, offers an exciting new development which will allow structure-property relationships to be accessed for nanoceramics in much shorter time periods.
Temperature-stress phase diagram of strain glass Ti48.5Ni51.5
International Nuclear Information System (INIS)
Wang, Y.; Ren, X.; Otsuka, K.; Saxena, A.
2008-01-01
The temperature and stress dependence of the properties of a recently discovered strain glass Ti 48.5 Ni 51.5 , which is a glass of frozen local lattice strains, was investigated systematically. It was found that the ideal freezing temperature (T 0 ) of the strain glass decreases with increasing stress. When the stress exceeds a critical value σ c (T), the pseudo-B2 strain glass transforms into B19' martensite. However, the stress-strain behavior associated with such a stress-induced transition showed a crossover at a crossover temperature T CR , which is ∼20 K below T 0 . Above T CR , the sample showed superelastic behavior; however, below T CR , the sample demonstrated plastic behavior. More interestingly, the σ c vs. temperature relation for unfrozen strain glass obeys the Clausius-Clapyeron relationship, whereas that for frozen strain glass disobeys this universal thermodynamic law. A phenomenological explanation is provided for all the phenomena observed, and it is shown that all the anomalous effects come from the broken ergodicity of the glass system and a temperature-dependent relative stability of the martensitic phase. Based on experimental observations, a temperature-stress phase diagram is constructed for this strain glass, which may serve as a guide map for understanding and predicting the properties of strain glass
Disorder and pseudogap in strongly correlated systems: Phase diagram in the DMFT + Σ approach
International Nuclear Information System (INIS)
Kuleeva, N. A.; Kuchinskii, E. Z.
2013-01-01
The influence of disorder and pseudogap fluctuations on the Mott insulator-metal transition in strongly correlated systems has been studied in the framework of the generalized dynamic mean field theory (DMFT + Σ approach). Using the results of investigations of the density of states (DOS) and optical conductivity, a phase diagram (disorder-Hubbard interaction-temperature) is constructed for the paramagnetic Anderson-Hubbard model, which allows both the effects of strong electron correlations and the influence of strong disorder to be considered. Strong correlations are described using the DMFT, while a strong disorder is described using a generalized self-consistent theory of localization. The DOS and optical conductivity of the paramagnetic Hubbard model have been studied in a pseudogap state caused by antiferromagnetic spin (or charge) short-range order fluctuations with a finite correlation length, which have been modeled by a static Gaussian random field. The effect of a pseudogap on the Mott insulator-metal transition has been studied. It is established that, in both cases, the static Gaussian random field (related to the disorder or pseudogap fluctuations) leads to suppression of the Mott transition, broadening of the coexistence region of the insulator and metal phases, and an increase in the critical temperature at which the coexistence region disappears
Critical point in the QCD phase diagram for extremely strong background magnetic fields
International Nuclear Information System (INIS)
Endrödi, Gergely
2015-01-01
Lattice simulations have demonstrated that a background (electro)magnetic field reduces the chiral/deconfinement transition temperature of quantum chromodynamics for eB<1 GeV 2 . 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 GeV 2 . 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.
FIRST-PRINCIPLES PHASE DIAGRAM OF THE Ce-Th SYSTEM
International Nuclear Information System (INIS)
Landa, A; Soderlind, P
2005-01-01
Actinide physics has seen a remarkable focus the last decade or so due to the combination of improved experimental diamond-anvil-cell techniques and the development of fast computers and more advanced theory. All f-electron systems are expected to have multiphase phase diagrams due to the sensitivity of the f-electron band to external influences such as pressure and temperature. For instance, compression of an f-electron metal generally causes the occupation of f-states to change due to the shift of these bands relative to others. This can in some cases, as in the Ce-Th system, cause the crystal to adopt a lower symmetry structure at elevated pressures. Here we study the phase stabilities of Ce, Th, and the Ce-Th system as a function of compression. Theoretically, both Ce and Th metals are rather well described within the DFT, although a proper treatment of the Ce-Th alloys has not yet been presented. In the present paper we revisit this problem by applying the modern theory of random alloys based on the coherent potential approximation (CPA)
Absence of magnetic ordering and field-induced phase diagram in the gadolinium aluminum garnet
Florea, O.; Lhotel, E.; Jacobsen, H.; Knee, C. S.; Deen, P. P.
2017-12-01
The robustness of spin liquids with respect to small perturbations, and the way magnetic frustration can be lifted by slight changes in the balance between competing magnetic interactions, remains a rich and open issue. We address this question through the study of the gadolinium aluminum garnet Gd3Al5O12 , a related compound to the extensively studied Gd3Ga5O12 . We report on its magnetic properties at very low temperatures. We show that despite a freezing at about 300 mK, no magnetic transition is observed, suggesting the presence of a spin-liquid state down to the lowest temperatures, similarly to Gd3Ga5O12 , in spite of a larger ratio between exchange and dipolar interactions. Finally, the phase diagram as a function of field and temperature is strongly reminiscent of the one reported in Gd3Ga5O12 . This study reveals the robust nature of the spin-liquid phase for Gd ions on the garnet lattice, in stark contrast to Gd ions on the pyrochlore lattice for which a slight perturbation drives the compound into a range of magnetically ordered states.
Liang, Lin; Chen, Xi
2018-01-01
In this study, a new cold storage phase change material eutectic hydrate salt (K2HPO4·3H2O–NaH2PO4·2H2O–Na2S2O3·5H2O) was prepared, modified, and tested. The modification was performed by adding a nucleating agent and thickener. The physical properties such as viscosity, surface tension, cold storage characteristics, supercooling, and the stability during freeze-thaw cycles were studied. Results show that the use of nucleating agents, such as sodium tetraborate, sodium fluoride, and nanoparti...
Thermodynamic properties of hydrated cement phases: C-S-H, C-A-S-H and M-S-H
International Nuclear Information System (INIS)
Roosz, Cedric
2016-01-01
representative phases of the studied chemical system, and (ii) a precise knowledge of the structure and chemical formulas of these phases. Three types of hydrates were therefore synthesized and characterized: C-S-H, C-A-S-H and M-S-H. Analytical methods such as XRD, TGA and solid state NMR ( 29 Si, 27 Al) are used to ascertain similarities between the structure of C-(A-)S-H and that of tobermorite, and between the structure of M-S-H and that of Mg-Si phyllosilicates 2:1. Hydrates, however, have a lower crystallinity, with defects in the polymerization of silica chains, and random stacking faults (turbostratism). A multi-technique approach is also used, combining adsorption isotherm(water and nitrogen) and 1 HNMR with XRD and TGA, and allows characterization of different types of water more or less bound to the structure of C-(A-)S-H. This study allowed to highlight and quantify the different types of water in the C-(A-)S-H structure. The impact of the drying process was also highlighted on the quantification of different types of water, including interlayer water. The acquisition of thermodynamic parameters of the synthesized phases is carried out from the analysis of equilibrium solutions for the calculation of log K and Δ f G 0 , while calorimetric acquisitions permit obtaining heat capacities and the calculation of S 0 . Finally, enthalpy of formation of these phases is calculated from the Gibbs free energy of formation and entropies. The predictive model is developed from the acquired thermodynamic properties. The Gibbs free energy of formation Δ f G 0 is predicted from an electronegativity model, while Cp and S 0 are predicted through polyhedral decomposition model. Finally, a comparison of data obtained with those published in the literature, and the realization of predominance diagrams generalized to the whole CaO-MgO-Al 2 O 3 -SiO 2 -H 2 O system assess the reliability of the proposed model. (author) [fr
International Nuclear Information System (INIS)
Frank, T.D.; Friedrich, R.; Beek, P.J.
2005-01-01
A data driven characterization of time-delayed stochastic systems is proposed in terms of linear delay differential equations and two drift parameters. It is shown how these parameters determine the states of such systems with respect to generalized phase diagrams. This approach allows for a comparison of systems with different parameters as exemplified for two motor control tasks: tracking and force production
Polariton condensation phase diagram in wide-band-gap planar microcavities: GaN versus ZnO
Jamadi, O.; Réveret, F.; Mallet, E.; Disseix, P.; Médard, F.; Mihailovic, M.; Solnyshkov, D.; Malpuech, G.; Leymarie, J.; Lafosse, X.; Bouchoule, S.; Li, F.; Leroux, M.; Semond, F.; Zuniga-Perez, J.
2016-03-01
The polariton condensation phase diagram is compared in GaN and ZnO microcavities grown on mesa-patterned silicon substrate. Owing to a common platform, these microcavities share similar photonic properties with large quality factors and low photonic disorder, which makes it possible to determine the optimal spot diameter and to realize a thorough phase diagram study. Both systems have been investigated under the same experimental conditions. The experimental results and the subsequent analysis reveal clearly that longitudinal optical phonons have no influence in the thermodynamic region of the condensation phase diagram, while they allow a strong (slight) decrease of the polariton lasing threshold in the trade-off zone (kinetic region). Phase diagrams are compared with numerical simulations using Boltzmann equations, and are in satisfactory agreement. A lower polariton lasing threshold has been measured at low temperature in the ZnO microcavity, as is expected due to a larger Rabi splitting. This study highlights polariton relaxation mechanisms and their importance in polariton lasing.
Exploring the Phase Diagram SiO2-CO2 at High Pressures and Temperatures
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)
Phase diagrams of particles with dissimilar patches: X-junctions and Y-junctions
International Nuclear Information System (INIS)
Tavares, J M; Teixeira, P I C
2012-01-01
We use Wertheim’s first-order perturbation theory to investigate the phase behaviour and the structure of coexisting fluid phases for a model of patchy particles with dissimilar patches (two patches of type A and f B patches of type B). A patch of type α = {A,B} can bond to a patch of type β = {A,B} in a volume v αβ , thereby decreasing the internal energy by ε αβ . We analyse the range of model parameters where AB bonds, or Y-junctions, are energetically disfavoured (ε AB AA /2) but entropically favoured (v AB ≫ v αα ), and BB bonds, or X-junctions, are energetically favoured (ε BB > 0). We show that, for low values of ε BB /ε AA , the phase diagram has three different regions: (i) close to the critical temperature a low-density liquid composed of long chains and rich in Y-junctions coexists with a vapour of chains; (ii) at intermediate temperatures there is coexistence between a vapour of short chains and a liquid of very long chains with X- and Y-junctions; (iii) at low temperatures an ideal gas coexists with a high-density liquid with all possible AA and BB bonds formed. It is also shown that in region (i) the liquid binodal is reentrant (its density decreases with decreasing temperature) for the lower values of ε BB /ε AA . The existence of these three regions is a consequence of the competition between the formation of X- and Y-junctions: X-junctions are energetically favoured and thus dominate at low temperatures, whereas Y-junctions are entropically favoured and dominate at higher temperatures. (paper)
Phase diagram of the Ge-rich of the Ba–Ge system and characterisation of single-phase BaGe4
International Nuclear Information System (INIS)
Prokofieva, Violetta K.; Pavlova, Lydia M.
2014-01-01
Highlights: • The Ba-Ge phase diagram for the range 50–100 at.% Ge was constructed. • Single-phase BaGe 4 grown by the Czochralski method was characterised. • A phenomenological model for a liquid-liquid phase transition is proposed. - Abstract: The Ba–Ge binary system has been investigated by several authors, but some uncertainties remain regarding phases with Ba/Ge ⩽ 2. The goal of this work was to resolve the uncertainty about the current phase diagram of Ba–Ge by performing DTA, X-ray powder diffraction, metallographic and chemical analyses, and measurements of the electrical conductivity and viscosity. The experimental Ba–Ge phase diagram over the composition range of 50–100 at.% Ge was constructed from the cooling curves and single-phase BaGe 4 grown by the Czochralski crystal pulling method was characterised. Semiconducting BaGe 4 crystallised peritectically from the liquid phase near the eutectic. In the liquid state, the caloric effects were observed in the DTA curves at 1050 °C where there are no definite phase lines in the Ba–Ge phase diagram. These effects are confirmed by significant changes in the viscosity and electrical conductivity of a Ba–Ge alloy with eutectic composition at this temperature. A phenomenological model based on two different approaches, a phase approach and a chemical approach, is proposed to explain the isothermal liquid–liquid phase transition observed in the Ba–Ge system from the Ge side. Our results suggest that this transition is due to the peritectic reactions in the liquid phase. This reversible phase transition results in the formation of precursors of various metastable clathrate phases and is associated with sudden changes in the structure of Ba–Ge liquid alloys. Characteristics of both first- and second-order phase transitions are observed. Charge transfer appears to play an important role in this transition
Czech Academy of Sciences Publication Activity Database
Priputen, P.; Černíčková, I.; Lejček, Pavel; Janičkovič, D.; Janovec, J.
2016-01-01
Roč. 37, č. 2 (2016), 130-134 ISSN 1547-7037 R&D Projects: GA ČR GBP108/12/G043 Institutional support: RVO:68378271 Keywords : aluminium alloys * equilibria * experimental phase * intermetallics * isothermal section * phase diagram Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.938, year: 2016
Michalis, Vasileios K; Tsimpanogiannis, Ioannis N; Stubos, Athanassios K; Economou, Ioannis G
2016-09-14
Molecular dynamics simulation is used to predict the phase equilibrium conditions of a ternary hydrate system. In particular, the direct phase coexistence methodology is implemented for the determination of the three-phase coexistence temperature of the methane-carbon dioxide-water hydrate system at elevated pressures. The TIP4P/ice, TraPPE-UA and OPLS-UA forcefields for water, carbon dioxide and methane respectively are used, in line with our previous studies of the phase equilibria of the corresponding binary hydrate systems. The solubility in the aqueous phase of the guest molecules of the respective binary and ternary systems is examined under hydrate-forming conditions, providing insight into the predictive capability of the methodology as well as the combination of these forcefields to accurately describe the phase behavior of the ternary system. The three-phase coexistence temperature is calculated at 400, 1000 and 2000 bar for two compositions of the methane-carbon dioxide mixture. The predicted values are compared with available calculations with satisfactory agreement. An estimation is also provided for the fraction of the guest molecules in the mixed hydrate phase under the conditions examined.
Energy Technology Data Exchange (ETDEWEB)
Deviren, Bayram [Department of Physics, Nevsehir University, 50300 Nevsehir (Turkey); Institute of Science, Erciyes University, 38039 Kayseri (Turkey); Keskin, Mustafa, E-mail: keskin@erciyes.edu.t [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2010-07-12
Dynamic aspects of a two-sublattice Ising metamagnet on honeycomb, square and hexagonal lattices under the presence of a time-dependent oscillating external magnetic field are studied by using the effective-field theory with correlations. The set of effective-field dynamic equations is derived by employing Glauber transition rates. The phases in the system are obtained by solving these dynamic equations. The thermal behavior of the dynamic staggered magnetization, the hysteresis loop area and correlation are investigated in order to characterize the nature of the dynamic transitions and to obtain dynamic phase transition temperatures. The phase diagrams are constructed in two different planes, and exhibit dynamic tricritical behavior, which strongly depends on interaction parameters. In order to investigate the spin correlation effect on the dynamic phase diagrams of the system, the results are also given within the framework of the dynamic mean-field approximation.
International Nuclear Information System (INIS)
Deviren, Bayram; Keskin, Mustafa
2010-01-01
Dynamic aspects of a two-sublattice Ising metamagnet on honeycomb, square and hexagonal lattices under the presence of a time-dependent oscillating external magnetic field are studied by using the effective-field theory with correlations. The set of effective-field dynamic equations is derived by employing Glauber transition rates. The phases in the system are obtained by solving these dynamic equations. The thermal behavior of the dynamic staggered magnetization, the hysteresis loop area and correlation are investigated in order to characterize the nature of the dynamic transitions and to obtain dynamic phase transition temperatures. The phase diagrams are constructed in two different planes, and exhibit dynamic tricritical behavior, which strongly depends on interaction parameters. In order to investigate the spin correlation effect on the dynamic phase diagrams of the system, the results are also given within the framework of the dynamic mean-field approximation.
Vortex phase diagram and vortex dynamics at low temperature in a thick a-MgxB1-x film
International Nuclear Information System (INIS)
Okuma, S.; Kohara, M.
2007-01-01
We report on the equilibrium vortex phase diagram and vortex dynamics at low temperature T in a thick amorphous (a-)Mg x B 1-x film based on the measurements of the dc resistivity ρ and time (t)-dependent component of the flux-flow voltage, δV(t), respectively. Both ρ(T) in perpendicular fields and the vortex phase diagram are qualitatively similar to those for the a-Mo x Si 1-x films, in which evidence for the quantum-vortex-liquid (QVL) phase has been obtained. In either material system we observe anomalous vortex flow with the asymmetric distribution of δV(t) in the QVL phase, suggesting that the anomalous flow is a universal phenomenon commonly observed for disordered amorphous films, independent of material
Study of equilibrium phase diagrams of the system In-As-Pb
International Nuclear Information System (INIS)
Baranov, A.N.; Gorelenok, A.A.; Litvak, A.M.; Sherstnev, V.V.; Yakovlev, Yu.P.
1992-01-01
Experimental data on fusibility diagram of In-As-Pb system are presented. Model calculation of fusibility diagram of this system and corresponding binary subsystems, using EF LCP method was conducted. Preliminary studies demonstrate the possibility of changing type of eigendefect in InAs, when growing from arsenous carbon. This becomes posible when using lead as neutral solvent
Phase diagram and quantum order by disorder in the Kitaev K1-K2 honeycomb magnet
Rousochatzakis, Ioannis; Reuther, Johannes; Thomale, Ronny; Rachel, Stephan; Perkins, Natalia
We show that the topological Kitaev spin liquid on the honeycomb lattice is extremely fragile against the second neighbor Kitaev coupling K2, which has been recently identified as the dominant perturbation away from the nearest neighbor model in iridate Na2IrO3, and may also play a role in α-RuCl3. This coupling explains naturally the zig-zag ordering and the special entanglement between real and spin space observed recently in Na2IrO3. The minimal K1-K2 model that we present here holds in addition the unique property that the classical and quantum phase diagrams and their respective order-by-disorder mechanisms are qualitatively different due to their fundamentally different symmetry structure. Nsf DMR-1511768; Freie Univ. Berlin Excellence Initiative of German Research Foundation; European Research Council, ERC-StG-336012; DFG-SFB 1170; DFG-SFB 1143, DFG-SPP 1666, and Helmholtz association VI-521.
An Accurate Estimate of the Free Energy and Phase Diagram of All-DNA Bulk Fluids
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Emanuele Locatelli
2018-04-01
Full Text Available We present a numerical study in which large-scale bulk simulations of self-assembled DNA constructs have been carried out with a realistic coarse-grained model. The investigation aims at obtaining a precise, albeit numerically demanding, estimate of the free energy for such systems. We then, in turn, use these accurate results to validate a recently proposed theoretical approach that builds on a liquid-state theory, the Wertheim theory, to compute the phase diagram of all-DNA fluids. This hybrid theoretical/numerical approach, based on the lowest-order virial expansion and on a nearest-neighbor DNA model, can provide, in an undemanding way, a parameter-free thermodynamic description of DNA associating fluids that is in semi-quantitative agreement with experiments. We show that the predictions of the scheme are as accurate as those obtained with more sophisticated methods. We also demonstrate the flexibility of the approach by incorporating non-trivial additional contributions that go beyond the nearest-neighbor model to compute the DNA hybridization free energy.
Swarming, schooling, milling: phase diagram of a data-driven fish school model
Calovi, Daniel S.; Lopez, Ugo; Ngo, Sandrine; Sire, Clément; Chaté, Hugues; Theraulaz, Guy
2014-01-01
We determine the basic phase diagram of the fish school model derived from data by Gautrais et al (2012 PLoS Comput. Biol. 8 e1002678), exploring its parameter space beyond the parameter values determined experimentally on groups of barred flagtails (Kuhlia mugil) swimming in a shallow tank. A modified model is studied alongside the original one, in which an additional frontal preference is introduced in the stimulus/response function to account for the angular weighting of interactions. Our study, mostly limited to groups of moderate size (in the order of 100 individuals), focused not only on the transition to schooling induced by increasing the swimming speed, but also on the conditions under which a school can exhibit milling dynamics and the corresponding behavioural transitions. We show the existence of a transition region between milling and schooling, in which the school exhibits multistability and intermittence between schooling and milling for the same combination of individual parameters. We also show that milling does not occur for arbitrarily large groups, mainly due to a distance dependence interaction of the model and information propagation delays in the school, which cause conflicting reactions for large groups. We finally discuss the biological significance of our findings, especially the dependence of behavioural transitions on social interactions, which were reported by Gautrais et al to be adaptive in the experimental conditions.
Osselin, Florian; Budek, Agnieszka; Cybulski, Olgierd; Kondratiuk, Pawel; Garstecki, Piotr; Szymczak, Piotr
2016-04-01
Dissolution of natural rocks is a fundamental geological process and a key part of landscape formation and weathering processes. Moreover, in current hot topics like Carbon Capture and Storage or Enhanced Oil Recovery, mastering dissolution of the host rock is fundamental for the efficiency and the security of the operation. The basic principles of dissolution are well-known and the theory of the reactive infiltration instability has been extensively studied. However, the experimental aspect has proved very challenging because of the strong dependence of the outcome with pore network, chemical composition, flow rate... In this study we are trying to tackle this issue by using a very simple and efficient device consisting of a chip of pure gypsum inserted between two polycarbonate plates and subjected to a constant flow rate of pure water. Thanks to this device, we are able to control all parameters such as flow rate, fracture aperture, roughness of the walls... but also to observe in situ the progression of the dissolution thanks to the transparency of the polycarbonate which is impossible with 3D rocks. We have been using this experimental set-up to explore and investigate all aspects of the dissolution in a fracture, such as initial instability and phase diagram of different dissolution patterns, and to compare it with theory and simulations, yielding very good agreement and interesting feedbacks on the coupling between flow and chemistry in geological media
Swarming, schooling, milling: phase diagram of a data-driven fish school model
International Nuclear Information System (INIS)
Calovi, Daniel S; Lopez, Ugo; Theraulaz, Guy; Ngo, Sandrine; Chaté, Hugues; Sire, Clément
2014-01-01
We determine the basic phase diagram of the fish school model derived from data by Gautrais et al (2012 PLoS Comput. Biol. 8 e1002678), exploring its parameter space beyond the parameter values determined experimentally on groups of barred flagtails (Kuhlia mugil) swimming in a shallow tank. A modified model is studied alongside the original one, in which an additional frontal preference is introduced in the stimulus/response function to account for the angular weighting of interactions. Our study, mostly limited to groups of moderate size (in the order of 100 individuals), focused not only on the transition to schooling induced by increasing the swimming speed, but also on the conditions under which a school can exhibit milling dynamics and the corresponding behavioural transitions. We show the existence of a transition region between milling and schooling, in which the school exhibits multistability and intermittence between schooling and milling for the same combination of individual parameters. We also show that milling does not occur for arbitrarily large groups, mainly due to a distance dependence interaction of the model and information propagation delays in the school, which cause conflicting reactions for large groups. We finally discuss the biological significance of our findings, especially the dependence of behavioural transitions on social interactions, which were reported by Gautrais et al to be adaptive in the experimental conditions. (paper)
Effect of water content on partial ternary phase diagram water-in-diesel microemulsion fuel
Mukayat, Hastinatun; Badri, Khairiah Haji; Raman, Ismail Ab.; Ramli, Suria
2014-09-01
Introduction of water in the fuel gave a significant effect to the reduction of pollutant such as NOx emission. In this work, water/diesel microemulsion fuels were prepared using compositional method by mixing water and diesel in the presence of non-ionic surfactant and co-surfactant. The effects of water composition on the partial ternary phase diagram were studied at 5%, 10%, 15% and 20% (w/w). The physical stability of the microemulsion was investigated at 45°C over a period of one month. The optimum formulae obtained were diesel/T80/1-penthanol/water 60:20:15:5 wt% (System 1), 55:20:15:10 wt% (System 2), 50:20:15:15 wt% (System 3) and 45:20:15:20 wt% (System 4). Physicochemical characterizations of optimum formulae were studied. The results showed that water content has a significant effect to the formation of microemulsion, its stability, droplet size and viscosity.
Ionic effects on the temperature-force phase diagram of DNA.
Amnuanpol, Sitichoke
2017-12-01
Double-stranded DNA (dsDNA) undergoes a structural transition to single-stranded DNA (ssDNA) in many biologically important processes such as replication and transcription. This strand separation arises in response either to thermal fluctuations or to external forces. The roles of ions are twofold, shortening the range of the interstrand potential and renormalizing the DNA elastic modulus. The dsDNA-to-ssDNA transition is studied on the basis that dsDNA is regarded as a bound state while ssDNA is regarded as an unbound state. The ground state energy of DNA is obtained by mapping the statistical mechanics problem to the imaginary time quantum mechanics problem. In the temperature-force phase diagram the critical force F c (T) increases logarithmically with the Na + concentration in the range from 32 to 110 mM. Discussing this logarithmic dependence of F c (T) within the framework of polyelectrolyte theory, it inevitably suggests a constraint on the difference between the interstrand separation and the length per unit charge during the dsDNA-to-ssDNA transition.
Magnetic phase diagram of the Ca1-xMnxO systems
International Nuclear Information System (INIS)
Masrour, R.; Hamedoun, M.
2008-01-01
The magnetic properties of the Ca 1-x Mn x O systems in the range 0≤x≤1 have been studied by mean field theory and high-temperature series expansions (HTSEs). By using the first theory, we have evaluated the nearest neighbour and the next-neighbour super-exchange interaction J 1 (x) and J 2 (x) respectively, in the range 0.45≤x≤1. The corresponding classical exchange energy for magnetic structure is obtained for the Ca 1-x Mn x O systems. The HTSEs combined with the Pade approximants (PA) method is applied to the Ca 1-x Mn x O systems; we have obtained the magnetic phase diagrams (T N or T SG versus dilution x) in the range 0≤x≤1. The obtained theoretical results are in agreement with experimental ones obtained by magnetic measurements. The critical exponents associated with the magnetic susceptibility (γ) and the correlation lengths (ν) are deduced in the range 0≤x≤1
Critical current density, vortex dynamics, and phase diagram of single-crystal FeSe
Sun, Yue; Pyon, Sunseng; Tamegai, Tsuyoshi; Kobayashi, Ryo; Watashige, Tatsuya; Kasahara, Shigeru; Matsuda, Yuji; Shibauchi, Takasada
2015-10-01
We present a comprehensive study of the vortex pinning and dynamics in a high-quality FeSe single crystal which is free from doping-introduced inhomogeneities and charged quasiparticle scattering because of its innate superconductivity. The critical current density Jc is found to be almost isotropic and reaches a value of ˜3 ×104 A /cm2 at 2 K (self-field) for both H ∥c and a b . The normalized magnetic relaxation rate S (=∣d ln M /d ln t ∣ ) shows a temperature-insensitive plateau behavior in the intermediate temperature range with a relatively high creep rate (S ˜ 0.02 under zero field), which is interpreted in the framework of the collective creep theory. A crossover from the elastic to plastic creep is observed, while the fishtail effect is absent for both H ∥c and a b . Based on this observation, the origin of the fishtail effect is also discussed. Combining the results of Jc and S , the vortex motion in the FeSe single crystal is found to be dominated by sparse, strong pointlike pinning from nanometer-sized defects or imperfections. The weak collective pinning is also observed and proved in the form of large bundles. Besides, the vortex phase diagram of FeSe is also constructed and discussed.
International Nuclear Information System (INIS)
Pighin, Santiago A.; Billoni, Orlando V.; Stariolo, Daniel A.; Cannas, Sergio A.
2010-01-01
We present the complete zero temperature phase diagram of a model for ultrathin films with perpendicular anisotropy. The whole parameter space of relevant coupling constants is studied in first order anisotropy approximation. Because the ground state is known to be formed by perpendicular stripes separated by Bloch walls, a standard variational approach is used, complemented with specially designed Monte Carlo simulations. We can distinguish four regimes according to the different nature of striped domains: a high anisotropy Ising regime with sharp domain walls, a saturated stripe regime with thicker walls inside which an in-plane component of the magnetization develops, a narrow canted-like regime, characterized by a sinusoidal variation of both the in-plane and the out of plane magnetization components, which upon further decrease of the anisotropy leads to an in-plane ferromagnetic state via a spin reorientation transition (SRT). The nature of domains and walls are described in some detail together with the variation of domain width with anisotropy, for any value of exchange and dipolar interactions. Our results, although strictly valid at T=0, can be valuable for interpreting data on the evolution of domain width at finite temperature, a still largely open problem.
International Nuclear Information System (INIS)
Keskin, Mustafa; Erdinc, Ahmet
2004-01-01
As a continuation of the previously published work, the pair approximation of the cluster variation method is applied to study the temperature dependences of the order parameters of the Blume-Emery-Griffiths model with repulsive biquadratic coupling on a body centered cubic lattice. We obtain metastable and unstable branches of the order parameters besides the stable branches and phase transitions of these branches are investigated extensively. We study the dynamics of the model by the path probability method with pair distribution in order to make sure that we find and define the metastable and unstable branches of the order parameters completely and correctly. We present the metastable phase diagram in addition to the equilibrium phase diagram and also the first-order phase transition line for the unstable branches of the quadrupole order parameter is superimposed on the phase diagrams. It is found that the metastable phase diagram and the first-order phase boundary for the unstable quadrupole order parameter always exist at the low temperatures which are consistent with experimental and theoretical works
International Nuclear Information System (INIS)
Yasuda, Keita; Oto, Yuya; Shen, Renkai; Uchida, Tsutomu; Ohmura, Ryo
2013-01-01
Highlights: • Phase equilibrium conditions in the nitrogen and modelled air hydrate forming systems are measured. • Measurements are conducted at temperatures below the freezing point of water. • Results have relevance to the air hydrate formation in the ice sheets. • Measured data are quantitatively compared with the previously reported values. • Range of the equilibrium measurements was from (242 to 268) K. -- Abstract: Contained in this paper are the three phase equilibrium conditions of the (ice + clathrate hydrate + guest-rich) vapour in the (nitrogen + water) and the modelled (air + water) systems at temperatures below the freezing point of water. The precise determination of the equilibrium conditions in those systems are of importance for the analysis of the past climate change using the cored samples from the ice sheets at Antarctica and Greenland because the air hydrates keep the ancient climate signals. The mole ratio of the modelled air composed of nitrogen and oxygen is 0.790:0.210. The equilibrium conditions were measured by the batch, isochoric procedure. The temperature range of the measurements in the nitrogen hydrate forming system is (244.05 < T < 266.55) K and the corresponding equilibrium pressure range is (7.151 < p < 12.613) MPa. The temperature range of the measurements in the modelled air hydrate forming system is (242.55 < T < 267.85) K, and the corresponding equilibrium pressure range is (6.294 < p < 12.144) MPa. The data obtained quantitatively compared with the previously reported data
Energy Technology Data Exchange (ETDEWEB)
Temizer, Umuet [Department of Physics, Bozok University, 66100 Yozgat (Turkey); Kantar, Ersin [Institute of Science, Erciyes University, 38039 Kayseri (Turkey); Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr; Canko, Osman [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)
2008-06-15
We study, within a mean-field approach, the stationary states of the kinetic Blume-Emery-Griffiths model with repulsive biquadratic coupling under the presence of a time-varying (sinusoidal) magnetic field. We employ the Glauber-type stochastic dynamics to construct set of dynamic equations of motion. The behavior of the time dependence of the order parameters and the behavior of the average order parameters in a period, which is also called the dynamic order parameters, as functions of the reduced temperature are investigated. The dynamic phase transition points are calculated and phase diagrams are presented in the reduced magnetic field amplitude and reduced temperature plane. The dynamical transition from one regime to the other can be of first- or second order depending on the region in the phase diagram. According to the values of the crystal field interaction or single-ion anisotropy constant and biquadratic exchange constant, we find 20 fundamental types of phase diagrams which exhibit many dynamic critical points, such as tricritical points, zero-temperature critical points, double critical end points, critical end point, triple point and multicritical point. Moreover, besides a disordered and ordered phases, seven coexistence phase regions exist in the system.
Studies of the QCD Phase Diagram with Heavy-Ion Collisions at J-PARC
Sako, Hiroyuki
To clarify phase structures in the QCD phase diagram is an ultimate goal of heavy-ion collision experiments. Studies of internal structures of neutron stars are also one of the most important topics of nuclear physics since the discovery of neutron stars with two-solar mass. For these physics goals, J-PARC heavy-ion project (J-PARC-HI) has been proposed, where extremely dense matter with 5-10 times the normal nuclear density will be created. Heavy-ion beams up to Uranium will be accelerated to 1-19 AGeV/c, with the designed world's highest beam rate of 1011 Hz. The acceleration of such high-rate beams can be realized by a new heavy-ion linac and a new booster ring, in addition to the existing 3-GeV and 50-GeV proton synchrotrons. To study the above physics goals, following physics observables will be measured in extremely high statistics expected in J-PARC-HI. To search for the critical point, high-order event-by-event fluctuations of conserved charges such as a net-baryon number, an electric charge number, and a strangeness number will be measured. To study the chiral symmetry restoration, dilepton spectra from light vector meson decays will be measured. Also, collective flows, particle correlations will be measured to study the equation of state and hyperon-hyperon and hyperon-nucleon interactions related to neutron stars. Strange quark matter (strangelet) and multi-strangeness hypernuclei will be searched for which may be related directly to the matter constituting the neutron star core. In this work, the physics goals, the experimental design, and expected physics results of J-PARC-HI will be discussed.
Full quantitative phase analysis of hydrated lime using the Rietveld method
International Nuclear Information System (INIS)
Lassinantti Gualtieri, Magdalena; Romagnoli, Marcello; Miselli, Paola; Cannio, Maria; Gualtieri, Alessandro F.
2012-01-01
Full quantitative phase analysis (FQPA) using X-ray powder diffraction and Rietveld refinements is a well-established method for the characterization of various hydraulic binders such as Portland cement and hydraulic limes. In this paper, the Rietveld method is applied to hydrated lime, a non-hydraulic traditional binder. The potential presence of an amorphous phase in this material is generally ignored. Both synchrotron radiation and a conventional X-ray source were used for data collection. The applicability of the developed control file for the Rietveld refinements was investigated using samples spiked with glass. The results were cross-checked by other independent methods such as thermal and chemical analyses. The sample microstructure was observed by transmission electron microscopy. It was found that the consistency between the different methods was satisfactory, supporting the validity of FQPA for this material. For the samples studied in this work, the amount of amorphous material was in the range 2–15 wt.%.
Full quantitative phase analysis of hydrated lime using the Rietveld method
Energy Technology Data Exchange (ETDEWEB)
Lassinantti Gualtieri, Magdalena, E-mail: magdalena.gualtieri@unimore.it [Dipartimento Ingegneria dei Materiali e dell' Ambiente, Universita Degli Studi di Modena e Reggio Emilia, Via Vignolese 905/a, I-41100 Modena (Italy); Romagnoli, Marcello; Miselli, Paola; Cannio, Maria [Dipartimento Ingegneria dei Materiali e dell' Ambiente, Universita Degli Studi di Modena e Reggio Emilia, Via Vignolese 905/a, I-41100 Modena (Italy); Gualtieri, Alessandro F. [Dipartimento di Scienze della Terra, Universita Degli Studi di Modena e Reggio Emilia, I-41100 Modena (Italy)
2012-09-15
Full quantitative phase analysis (FQPA) using X-ray powder diffraction and Rietveld refinements is a well-established method for the characterization of various hydraulic binders such as Portland cement and hydraulic limes. In this paper, the Rietveld method is applied to hydrated lime, a non-hydraulic traditional binder. The potential presence of an amorphous phase in this material is generally ignored. Both synchrotron radiation and a conventional X-ray source were used for data collection. The applicability of the developed control file for the Rietveld refinements was investigated using samples spiked with glass. The results were cross-checked by other independent methods such as thermal and chemical analyses. The sample microstructure was observed by transmission electron microscopy. It was found that the consistency between the different methods was satisfactory, supporting the validity of FQPA for this material. For the samples studied in this work, the amount of amorphous material was in the range 2-15 wt.%.
Local probe investigations of the electronic phase diagrams of iron pnictides and chalcogenides
Energy Technology Data Exchange (ETDEWEB)
Materne, Philipp
2015-09-24
In this work, the electronic phase diagrams of Ca{sub 1-x}Na{sub x}Fe{sub 2}As{sub 2} and Fe{sub 1+y}Te were investigated using muon spin relaxation and Moessbauer spectroscopy. Single crystals of Ca{sub 1-x}Na{sub x}Fe{sub 2}As{sub 2} with x = 0.00, 0.35, 0.50, and 0.67 were examined. The undoped 122 parent compound CaFe{sub 2}As{sub 2} is a semi metal and shows antiferromagnetic commensurate spin density wave order below 167 K. By hole doping via Na substitution, the magnetic order is suppressed and superconductivity emerges including a Na-substitution level region, where both phases coexist. Upon Na substitution, a tilting of the magnetic moments out of the ab-plane is found. The interaction of the magnetic and superconducting order parameter in this coexistence region was studied and a nanoscopic coexistence of both order parameters is found. This is proven by a reduction of the magnetic order parameter of 7 % in x = 0.50 below the superconducting transition temperature. This reduction was analysed using Landau theory and a systematic correlation between the reduction of the magnetic order parameter and the ratio of the transition temperatures, T{sub c}/T{sub N}, for the 122 family of the iron pnictides is presented. The magnetic phase transition is accompanied by a tetragonal-to-orthorhombic phase transition. The lattice dynamics at temperatures above and below this magneto-structural phase transition were studied and no change in the lattice dynamics were found. However, the lattice for finite x is softer than for the undoped compound. For x = 0.67, diluted magnetic order is found. Therefore, the magnetism in Ca{sub 1-x}Na{sub x}Fe{sub 2}As{sub 2} is persistent even at optimal doping. The superconducting state is investigated by measuring the temperature dependence of the magnetic penetration depth, where two superconducting gaps with a weighting of nearly 50:50 are obtained. A temperature independent anisotropy of the magnetic penetration depth γ{sub
Local probe investigations of the electronic phase diagrams of iron pnictides and chalcogenides
International Nuclear Information System (INIS)
Materne, Philipp
2015-01-01
In this work, the electronic phase diagrams of Ca 1-x Na x Fe 2 As 2 and Fe 1+y Te were investigated using muon spin relaxation and Moessbauer spectroscopy. Single crystals of Ca 1-x Na x Fe 2 As 2 with x = 0.00, 0.35, 0.50, and 0.67 were examined. The undoped 122 parent compound CaFe 2 As 2 is a semi metal and shows antiferromagnetic commensurate spin density wave order below 167 K. By hole doping via Na substitution, the magnetic order is suppressed and superconductivity emerges including a Na-substitution level region, where both phases coexist. Upon Na substitution, a tilting of the magnetic moments out of the ab-plane is found. The interaction of the magnetic and superconducting order parameter in this coexistence region was studied and a nanoscopic coexistence of both order parameters is found. This is proven by a reduction of the magnetic order parameter of 7 % in x = 0.50 below the superconducting transition temperature. This reduction was analysed using Landau theory and a systematic correlation between the reduction of the magnetic order parameter and the ratio of the transition temperatures, T c /T N , for the 122 family of the iron pnictides is presented. The magnetic phase transition is accompanied by a tetragonal-to-orthorhombic phase transition. The lattice dynamics at temperatures above and below this magneto-structural phase transition were studied and no change in the lattice dynamics were found. However, the lattice for finite x is softer than for the undoped compound. For x = 0.67, diluted magnetic order is found. Therefore, the magnetism in Ca 1-x Na x Fe 2 As 2 is persistent even at optimal doping. The superconducting state is investigated by measuring the temperature dependence of the magnetic penetration depth, where two superconducting gaps with a weighting of nearly 50:50 are obtained. A temperature independent anisotropy of the magnetic penetration depth γ λ = 1.5(4) is obtained, which is much smaller compared to other 122 compounds
Optimization and calculation of the MCl-ZnCl{sub 2} (M = Li, Na, K) phase diagrams
Energy Technology Data Exchange (ETDEWEB)
Romero-Serrano, Antonio, E-mail: romeroipn@hotmail.com [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico); Hernandez-Ramirez, Aurelio, E-mail: aurelioh@hotmail.com [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico); Cruz-Ramirez, Alejandro, E-mail: alcruzr@ipn.mx [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico); Hallen-Lopez, Manuel, E-mail: j_hallen@yahoo.com [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico); Zeifert, Beatriz, E-mail: bzeifert@yahoo.com [Metallurgy and Materials Department, Instituto Politecnico Nacional-ESIQIE, Apdo. P. 118-431, 07051 Mexico, D.F. (Mexico)
2010-10-20
An earlier structural model for binary silicate melts and glasses is extended to zinc chloride-alkali metal chloride systems. The evaluation of the available thermodynamic and phase diagrams data for the MCl-ZnCl{sub 2} (M = Li, Na, K) binary systems have been carried out using the structural model for the liquid phase. This thermodynamic model is based on the assumption that each alkali chloride produces the depolymerization of ZnCl{sub 2} network with a characteristic free-energy change. A least-squares optimization program permits all available thermodynamic and phase diagram data to be optimized simultaneously. In this manner, data for these binary systems have been analysed and represented with a small number of parameters.
International Nuclear Information System (INIS)
Albayrak, Erhan; Keskin, Mustafa
2000-01-01
The linear chain approximation is used to study the temperature dependence of the order parameters and the phase diagrams of the Blume-Emery-Griffiths model on the simple cubic lattice with dipole-dipole, quadrupole-quadrupole coupling strengths and a crystal-field interaction. The problem is approached introducing first a trial one-dimensional Hamiltonian whose free energy can be calculated exactly by the transfer matrix method. Then using the Bogoliubov variational principle, the free energy of the model is determined. It is assumed that the dipolar and quadrupolar intrachain coupling constants are much stronger than the corresponding interchain constants and confined the attention to the case of nearest-neighbor interactions. The phase transitions are examined and the phase diagrams are obtained for several values of the coupling strengths in the three different planes. A comparison with other approximate techniques is also made
Albayrak, E
2000-01-01
The linear chain approximation is used to study the temperature dependence of the order parameters and the phase diagrams of the Blume-Emery-Griffiths model on the simple cubic lattice with dipole-dipole, quadrupole-quadrupole coupling strengths and a crystal-field interaction. The problem is approached introducing first a trial one-dimensional Hamiltonian whose free energy can be calculated exactly by the transfer matrix method. Then using the Bogoliubov variational principle, the free energy of the model is determined. It is assumed that the dipolar and quadrupolar intrachain coupling constants are much stronger than the corresponding interchain constants and confined the attention to the case of nearest-neighbor interactions. The phase transitions are examined and the phase diagrams are obtained for several values of the coupling strengths in the three different planes. A comparison with other approximate techniques is also made.
Mano, Tomohiro; Ohtsuki, Tomi
2017-11-01
The three-dimensional Anderson model is a well-studied model of disordered electron systems that shows the delocalization-localization transition. As in our previous papers on two- and three-dimensional (2D, 3D) quantum phase transitions [J. Phys. Soc. Jpn. 85, 123706 (2016), 86, 044708 (2017)], we used an image recognition algorithm based on a multilayered convolutional neural network. However, in contrast to previous papers in which 2D image recognition was used, we applied 3D image recognition to analyze entire 3D wave functions. We show that a full phase diagram of the disorder-energy plane is obtained once the 3D convolutional neural network has been trained at the band center. We further demonstrate that the full phase diagram for 3D quantum bond and site percolations can be drawn by training the 3D Anderson model at the band center.
Lye, Ribin; Tan, James Peng Lung; Cheong, Siew Ann
2012-11-01
We describe a bottom-up framework, based on the identification of appropriate order parameters and determination of phase diagrams, for understanding progressively refined agent-based models and simulations of financial markets. We illustrate this framework by starting with a deterministic toy model, whereby N independent traders buy and sell M stocks through an order book that acts as a clearing house. The price of a stock increases whenever it is bought and decreases whenever it is sold. Price changes are updated by the order book before the next transaction takes place. In this deterministic model, all traders based their buy decisions on a call utility function, and all their sell decisions on a put utility function. We then make the agent-based model more realistic, by either having a fraction fb of traders buy a random stock on offer, or a fraction fs of traders sell a random stock in their portfolio. Based on our simulations, we find that it is possible to identify useful order parameters from the steady-state price distributions of all three models. Using these order parameters as a guide, we find three phases: (i) the dead market; (ii) the boom market; and (iii) the jammed market in the phase diagram of the deterministic model. Comparing the phase diagrams of the stochastic models against that of the deterministic model, we realize that the primary effect of stochasticity is to eliminate the dead market phase.
International Nuclear Information System (INIS)
Agarwal, R.; Venugopal, V.
2004-05-01
Thermodynamic and phase diagram data reported in literature for the binaries, Pu-U, Pu-Zr and U-Zr , were compiled and optimised to calculate Gibbs energies of all the binary phases of these systems. Lukas program was used to carry out these optimisations, where, thermodynamic and phase diagram data of all the binary phases of a binary system were optimised simultaneously. Gibbs energy sets thus calculated were used to compare our results with the experimental and calculated phase diagram and thermodynamic data reponed in the literature. The Gibbs energies of the binary systems were then compiled together to define Pu-U-Zr ternary system. (author)
Nonequilibrium Thermodynamics of Hydrate Growth on a Gas-Liquid Interface
Fu, Xiaojing; Cueto-Felgueroso, Luis; Juanes, Ruben
2018-04-01
We develop a continuum-scale phase-field model to study gas-liquid-hydrate systems far from thermodynamic equilibrium. We design a Gibbs free energy functional for methane-water mixtures that recovers the isobaric temperature-composition phase diagram under thermodynamic equilibrium conditions. The proposed free energy is incorporated into a phase-field model to study the dynamics of hydrate formation on a gas-liquid interface. We elucidate the role of initial aqueous concentration in determining the direction of hydrate growth at the interface, in agreement with experimental observations. Our model also reveals two stages of hydrate growth at an interface—controlled by a crossover in how methane is supplied from the gas and liquid phases—which could explain the persistence of gas conduits in hydrate-bearing sediments and other nonequilibrium phenomena commonly observed in natural methane hydrate systems.
Mukherji, Sutapa
2018-03-01
In this paper, we study a one-dimensional totally asymmetric simple exclusion process with position-dependent hopping rates. Under open boundary conditions, this system exhibits boundary-induced phase transitions in the steady state. Similarly to totally asymmetric simple exclusion processes with uniform hopping, the phase diagram consists of low-density, high-density, and maximal-current phases. In various phases, the shape of the average particle density profile across the lattice including its boundary-layer parts changes significantly. Using the tools of boundary-layer analysis, we obtain explicit solutions for the density profile in different phases. A detailed analysis of these solutions under different boundary conditions helps us obtain the equations for various phase boundaries. Next, we show how the shape of the entire density profile including the location of the boundary layers can be predicted from the fixed points of the differential equation describing the boundary layers. We discuss this in detail through several examples of density profiles in various phases. The maximal-current phase appears to be an especially interesting phase where the boundary layer flows to a bifurcation point on the fixed-point diagram.
Directory of Open Access Journals (Sweden)
M. Mtebwa
2014-12-01
Full Text Available We report the qualitative study of the influence of both elastic compliances and higher order terms of Landau free energy potential on the phase diagram of Pb(Zr0.5Ti0.5O3 thin films by using a single domain Landau theory. Although the impact of elastic compliances and higher order terms of the Landau free energy potential on the phase diagram of ferroelectric thin films are known, the sensitivity of the phase diagram of PZT thin film on these parameters have not been reported. It is demonstrated that, while values of elastic compliances affect the positions of the phase boundaries including phase transition temperature of the cubic phase; higher order terms can potentially introduce an a1a2-phase previously predicted in PbTiO3 phase diagram.
T-x projections of phase diagrams of the MeF-BeF2 systems
International Nuclear Information System (INIS)
Korenev, Yu.M.; Rykov, A.N.; Novoselova, A.V.
1976-01-01
The T-x projections of the state diagrams of the systems MeF-BeF 2 (Me=Li-Rb) have been plotted. Transformation of P-x cross sections of the system state diagrams with decreasing temperature have been considered with the aid, of the general view of T-x projections. The nature of sublimation of the compounds formed in these systems is discussed
Low-frequency phase diagram of irradiated graphene and a periodically driven spin-1/2 X Y chain
Mukherjee, Bhaskar; Mohan, Priyanka; Sen, Diptiman; Sengupta, K.
2018-05-01
We study the Floquet phase diagram of two-dimensional Dirac materials such as graphene and the one-dimensional (1D) spin-1/2 X Y model in a transverse field in the presence of periodic time-varying terms in their Hamiltonians in the low drive frequency (ω ) regime where standard 1 /ω perturbative expansions fail. For graphene, such periodic time-dependent terms are generated via the application of external radiation of amplitude A0 and time period T =2 π /ω , while for the 1D X Y model, they result from a two-rate drive protocol with a time-dependent magnetic field and nearest-neighbor couplings between the spins. Using the adiabatic-impulse method, whose predictions agree almost exactly with the corresponding numerical results in the low-frequency regime, we provide several semianalytic criteria for the occurrence of changes in the topology of the phase bands (eigenstates of the evolution operator U ) of such systems. For irradiated graphene, we point out the role of the symmetries of the instantaneous Hamiltonian H (t ) and the evolution operator U behind such topology changes. Our analysis reveals that at low frequencies, topology changes of irradiated graphene phase bands may also happen at t =T /3 and2 T /3 (apart from t =T ) showing the necessity of analyzing the phase bands of the system for obtaining its phase diagrams. We chart out the phase diagrams at t =T /3 ,2 T /3 ,and T , where such topology changes occur, as a function of A0 and T using exact numerics, and compare them with the prediction of the adiabatic-impulse method. We show that several characteristics of these phase diagrams can be analytically understood from results obtained using the adiabatic-impulse method and point out the crucial contribution of the high-symmetry points in the graphene Brillouin zone to these diagrams. We study the modes that can appear at the edges of a finite-width strip of graphene and show that the change in the number of such modes agrees with the change in the
International Nuclear Information System (INIS)
Karamoddin, Maryam; Varaminian, Farshad
2013-01-01
Highlights: • Three-phase equilibrium data, (VL W H), were measured for HCFC22 and HFC134a hydrates. • The pressures were evaluated by simple EoSs (modified mixing rule) and CPA EOS. • The Kihara potential parameters were obtained by optimizing scheme for refrigerants. -- Abstract: In this study, three-phase equilibrium conditions of hydrate-liquid–vapor, (VL W H), were experimentally determined for chlorodifluoromethane and 1,1,1,2-tetrafluoroethane gas hydrates at temperatures ranging from (278 to 290) K and (280 to 285) K respectively, at pressures ranging from (0.2 to 0.8) MPa. Then the different models were presented for estimating of the hydrate dissociation conditions of chlorodifluoromethane, 1,1,1,2-tetrafluoroethane and 1,1-difluoroethane refrigerants. The cubic simple equations of state (SRK and VPT) and the cubic plus association equation of state (CPA) were employed for modeling the vapor and liquid phases, also van der Waals–Platteeuw statistical model was used for the solid hydrate phase. In this paper, the binary interaction parameters of classic and modified mixing rules were optimized by using two-phase equilibrium data (VL W H). The Kihara potential parameters in each refrigerant were estimated using obtained experimental equilibrium data (VL W H) and based on the optimization scheme by the Nelder Mead optimization method. The agreement between the experimental and the predicted pressure is acceptable by using these models. The average deviation of models for chlorodifluoromethane, 1,1,1,2-tetrafluoroethane, and 1,1-difluoroethane hydrates is about 3%, 4.3%, and 3.6%, respectively
Kinetics of CO2 and methane hydrate formation : an experimental analysis in the bulk phase
He, Y.; Rudolph, E.S.J.; Zitha, P.L.J.; Golombok, M.
2011-01-01
Gas resources captured in the form of gas hydrates are by an order of magnitude larger than the resources available from conventional resources. In order to keep the CO2CO2 footprint in the world as small as possible, the idea is to produce methane hydrates and sequestrate CO2CO2 into hydrates in
International Nuclear Information System (INIS)
Mariz, A.M.; Tsallis, C.; Albuquerque, E.L. de.
1984-01-01
The phae diagram for the Ising Model on a Cayley tree with competing nearest-neighbour interactions J 1 and next-nearest-neighbour interactions J 2 and J 3 in the presence of an external magnetic field is studied. To perform this study, an iterative scheme similar to that appearing in real space renormalization group frameworks is established; it recovers, as particular cases, previous works by Vannimenus and by Inawashiro et al. At vanishing temperature, the phase diagram is fully determined, for all values and signs of J 2 /J 1 and J 3 /J 2 ; in particular, it is verified that values of J 3 /J 2 high enough favour the paramagnetic phase. At finite temperatures, several interesting features (evolution of re-entrances, separation of the modulated region in two disconnected pieces, etc.) are exhibited for typical values of J 2 /J 1 and J 3 /J 2 . (Author) [pt
Influence of the inter-ion interaction on the phase diagrams of the 1D Falicov-Kimball system
Gajek, Z.; Lemański, R.
2004-05-01
A model of itinerant, spinless electrons interacting with ions via the on-site Coulomb potential U, modified by the inter-ionic nearest-neighbour interaction V, is studied on the one-dimensional infinite lattice. Only periodical configurations of the ions with a limited number of lattice sites in a unit cell and their mixtures are taken into account. Phases whose energies reach minimum values for given electron and ion chemical potentials are selected and depicted for a set of model parameters. Then the results are translated into the ion density-electron density canonical phase diagrams and summarized in the electrondensity-U plane. The diagrams clearly show how various kinds of charge ordering evolve with V, starting from V=0 case, that represents the standard Falicov-Kimball model discussed previously.
Influence of the inter-ion interaction on the phase diagrams of the 1D Falicov-Kimball system
International Nuclear Information System (INIS)
Gajek, Z.; Lemanski, R.
2004-01-01
A model of itinerant, spinless electrons interacting with ions via the on-site Coulomb potential U, modified by the inter-ionic nearest-neighbour interaction V, is studied on the one-dimensional infinite lattice. Only periodical configurations of the ions with a limited number of lattice sites in a unit cell and their mixtures are taken into account. Phases whose energies reach minimum values for given electron and ion chemical potentials are selected and depicted for a set of model parameters. Then the results are translated into the ion density-electron density canonical phase diagrams and summarized in the electron density-U plane. The diagrams clearly show how various kinds of charge ordering evolve with V, starting from V=0 case, that represents the standard Falicov-Kimball model discussed previously
Influence of the inter-ion interaction on the phase diagrams of the 1D Falicov-Kimball system
Energy Technology Data Exchange (ETDEWEB)
Gajek, Z. E-mail: gajek@int.pan.wroc.pl; Lemanski, R
2004-05-01
A model of itinerant, spinless electrons interacting with ions via the on-site Coulomb potential U, modified by the inter-ionic nearest-neighbour interaction V, is studied on the one-dimensional infinite lattice. Only periodical configurations of the ions with a limited number of lattice sites in a unit cell and their mixtures are taken into account. Phases whose energies reach minimum values for given electron and ion chemical potentials are selected and depicted for a set of model parameters. Then the results are translated into the ion density-electron density canonical phase diagrams and summarized in the electron density-U plane. The diagrams clearly show how various kinds of charge ordering evolve with V, starting from V=0 case, that represents the standard Falicov-Kimball model discussed previously.
Phase diagrams of the Fe-rich part of the Fe-W system under high pressure
International Nuclear Information System (INIS)
Yamane, T.; Kang, Y.S.; Minamino, Y.; Araki, H.; Hiraki, A.; Miyamoto, Y.
1995-01-01
Phase diagrams of the Fe-rich part of the Fe-W system under high pressure (1.2 and 2.2 GPa) were established by a reaction-diffusion method and calculated with thermodynamic and volumetric data. When high pressure is applied, the γ region extends and the α region contracts. As a result of increasing pressure, eutectoid and peritectoid reactions appear. (orig.)
Phase diagrams of ZnTe-HgTe-Te and ZnTe-CdTe-HgTe-Te systems
International Nuclear Information System (INIS)
Andrukhiv, A.M.; Litvak, A.M.; Mironov, K.E.
1992-01-01
ZnTe-HgTe-Te system liquidus surface is investigated and solid solution layers are produced in this system by the method of liquid-phase epitaxy (LPE). The theoretical analysis of experimental and theoretical data allows to calculate the diagram of ZnTe-CdTe-HgTe-Te system fusibility. A significant effect of elastic stresses of the epitaxial layer, grown on CdTe substrate, on the process of LPE of solid solutions is established
Energy Technology Data Exchange (ETDEWEB)
Carareto, Natália D.D. [EXTRAE, Department of Food Engineering, Food Engineering Faculty, University of Campinas, UNICAMP, CEP 13083-862 Campinas, SP (Brazil); Santos, Adenílson O. dos [Social Sciences, Health and Technology Center, University of Maranhão, UFMA, CEP 65900-410 Imperatriz, MA (Brazil); Rolemberg, Marlus P. [Institute of Science and Technology, University of Alfenas, UNIFAL, Rodovia José AurélioVilela, CEP 37715400 Poços de Caldas, MG (Brazil); Cardoso, Lisandro P. [Institute of Physics GlebWataghin, University of Campinas, UNICAMP, C.P. 6165, CEP 13083-970 Campinas, SP (Brazil); Costa, Mariana C. [School of Applied Science, University of Campinas, UNICAMP, CEP 13484-350 Limeira, SP (Brazil); Meirelles, Antonio J.A., E-mail: tomze@fea.unicamp.br [EXTRAE, Department of Food Engineering, Food Engineering Faculty, University of Campinas, UNICAMP, CEP 13083-862 Campinas, SP (Brazil)
2014-08-10
Highlights: • SLE of binary mixtures of saturated fatty alcohols was studied. • Experimental data were obtained using DSC and stepscan DSC. • Microscopy and X-ray diffraction used as complementary techniques. • Systems presented eutectic, peritectic and metatectic points. - Abstract: The solid–liquid phase diagrams of the following binary mixtures of even saturated fatty alcohols are reported in the literature for the first time: 1-octanol (C8OH) + 1-decanol (C10OH), 1-decanol + 1-dodecanol (C12OH), 1-dodecanol + 1-hexadecanol (C16OH) and 1-tetradecanol (C14OH) + 1-octadecanol (C18OH). The phase diagrams were obtained by differential scanning calorimetry (DSC) using a linear heating rate of 1 K min{sup −1} and further investigated by using a stepscan DSC method. X-ray diffraction (XRD) and polarized light microscopy were also used to complement the characterization of the phase diagrams which have shown a complex global behavior, presenting not only peritectic and eutectic reactions, but also the metatectic reaction and partial immiscibility on solid state.
Kudo, Shoji; Takiyama, Hiroshi
2014-04-01
In the pharmaceutical field, improvement of drug solubility is required, and an interest in cocrystals is growing. Crystallization methods for industrial production of cocrystals have not been developed enough whereas many cocrystals have been prepared in order to find a new crystal form by screening in the laboratory. The objective of this study was the development of the crystallization method which is useful for the industrial production of cocrystal particles based on the phase diagram. A cocrystal of carbamazepine and saccharin was selected as a model substance. The ternary phase diagram of carbamazepine and saccharin in methanol at 303 K was measured. A cocrystallization method of mixing two kinds of different eutectic solutions was designed based on the ternary phase diagram. In order to adjust the cocrystallization conditions, the determination method of the driving force for cocrystal deposition such as supersaturation based on mass balance was proposed. The cocrystal particles were obtained under all the conditions of the five mixing ratios. From these experimental results, the relationship between the supersaturation and the induction time for nucleation was confirmed as well as conventional crystallization. In conclusion, the crystallization method for industrial production of cocrystal particles including the determination of the supersaturation was suggested.
International Nuclear Information System (INIS)
Carareto, Natália D.D.; Santos, Adenílson O. dos; Rolemberg, Marlus P.; Cardoso, Lisandro P.; Costa, Mariana C.; Meirelles, Antonio J.A.
2014-01-01
Highlights: • SLE of binary mixtures of saturated fatty alcohols was studied. • Experimental data were obtained using DSC and stepscan DSC. • Microscopy and X-ray diffraction used as complementary techniques. • Systems presented eutectic, peritectic and metatectic points. - Abstract: The solid–liquid phase diagrams of the following binary mixtures of even saturated fatty alcohols are reported in the literature for the first time: 1-octanol (C8OH) + 1-decanol (C10OH), 1-decanol + 1-dodecanol (C12OH), 1-dodecanol + 1-hexadecanol (C16OH) and 1-tetradecanol (C14OH) + 1-octadecanol (C18OH). The phase diagrams were obtained by differential scanning calorimetry (DSC) using a linear heating rate of 1 K min −1 and further investigated by using a stepscan DSC method. X-ray diffraction (XRD) and polarized light microscopy were also used to complement the characterization of the phase diagrams which have shown a complex global behavior, presenting not only peritectic and eutectic reactions, but also the metatectic reaction and partial immiscibility on solid state
Yuhara, Daisuke; Brumby, Paul E.; Wu, David T.; Sum, Amadeu K.; Yasuoka, Kenji
2018-05-01
To develop prediction methods of three-phase equilibrium (coexistence) conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures, namely, 285, 290, 295, and 300 K. NVT simulations do not require complex pressure control schemes in multi-phase systems, and the growth or dissociation of the hydrate phase can lead to significant pressure changes in the approach toward equilibrium conditions. We found that the calculated equilibrium pressures tended to be higher than those reported by previous NPT (isobaric-isothermal) simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. We monitored the pressure in the methane phase, far from the interfaces with other phases, and confirmed that it was higher than the total pressure of the system calculated by previous studies. This fact clearly highlights the difficulties associated with the pressure calculation and control for multi-phase systems. The treatment of Lennard-Jones interactions without tail corrections in MD simulations also contributes to the overestimation of equilibrium pressure. Although improvements are still required to obtain accurate equilibrium conditions, NVT MD simulations exhibit potential for the prediction of equilibrium conditions of multi-phase systems.
International Nuclear Information System (INIS)
Dothee, Daniel.
1980-02-01
In the study of the UO 3 -KCl-H 2 O system, a phase, called C phase, was isolated; it has a radiocrystallogram very close to the hexauranate K 2 U 6 O 19 ,11H 2 O, but K + and Cl - are found in its composition. Links between these two phases are studied and especially structure relationships. Hydrated potassium hexauranate structure was determined previously with a natural crystal. Position of potassium and uranium atoms only are known. As monocrystal preparation is impossible a direct structural study is impossible too. Vibrational spectroscopic analysis was selected for this study. Hexauranate structure is determined and results are extended for the study of the C phase. The hydrate UO 3 .0.8 H 2 O a stable and well defined compound is chosen for the hydrothermal synthesis of the different phases. Four main phases are evidenced: the chloro-uranate Ksub(x)UO 3 Clsub(x) (already known), a hydrated potassium uranate and two phases (one is the C phase) containing chloride ions are intermediaries between the chloro-uranate and the uranate [fr
Yuhara, Daisuke; Brumby, Paul E; Wu, David T; Sum, Amadeu K; Yasuoka, Kenji
2018-05-14
To develop prediction methods of three-phase equilibrium (coexistence) conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures, namely, 285, 290, 295, and 300 K. NVT simulations do not require complex pressure control schemes in multi-phase systems, and the growth or dissociation of the hydrate phase can lead to significant pressure changes in the approach toward equilibrium conditions. We found that the calculated equilibrium pressures tended to be higher than those reported by previous NPT (isobaric-isothermal) simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. We monitored the pressure in the methane phase, far from the interfaces with other phases, and confirmed that it was higher than the total pressure of the system calculated by previous studies. This fact clearly highlights the difficulties associated with the pressure calculation and control for multi-phase systems. The treatment of Lennard-Jones interactions without tail corrections in MD simulations also contributes to the overestimation of equilibrium pressure. Although improvements are still required to obtain accurate equilibrium conditions, NVT MD simulations exhibit potential for the prediction of equilibrium conditions of multi-phase systems.
PANNEMAN, HJ; BEENACKERS, AACM
1992-01-01
The liquid-phase hydration of cyclohexene, a pseudo first order reversible reaction catalyzed by a strong acid ion exchange resin, macroporous Amberlite XE 307, was investigated in solvent mixtures of water and sulfolane. A decrease by a factor of 3 and 6 is observed in the experimentally measured
Phase diagram and equation of state of TiH2 at high pressures and high temperatures
International Nuclear Information System (INIS)
Endo, Naruki; Saitoh, Hiroyuki; Machida, Akihiko; Katayama, Yoshinori; Aoki, Katsutoshi
2013-01-01
Highlights: ► We determined the phase diagram of TiH 2 at high pressures and high temperatures. ► Compression induced stain inhibited the phase transition from the bct to fcc phase. ► The phase boundary was appropriately determined using a sample with heat treatment. ► The high temperature Birch–Murnaghan equation of state of fcc TiH 2 was firstly determined. - Abstract: We determined the phase diagram and the equation of state (EoS) of TiH 2 at high pressures up to 8.7 GPa and high temperatures up to 600 °C by in situ synchrotron radiation X-ray diffraction measurements. Compression induced strain inhibited the phase transition from the low-temperature bct phase to the high-temperature fcc phase, making the phase diagram difficult to determine. However, heating around 600 °C relieved the strain, and the phase boundary between the bct and fcc phases was elucidated. The phase transition temperature at ambient pressure increased from around room temperature to 200 °C at 8.7 GPa. The high temperature Birch–Murnaghan EoS was determined for the fcc phase. With the pressure derivative of the bulk modulus K′ 0 = 4.0, the following parameters were obtained: ambient bulk modulus K 0 = 97.7 ± 0.2 GPa, ambient unit cell of the fcc phase V 0 = 88.57 ± 0.02 Å 3 , temperature derivative of the bulk modulus at constant pressure (∂K/∂T) P = −0.01 ± 0.02, and volumetric thermal expansivity α = a + bT with a = 2.62 ± 1.4 × 10 −5 and b = 5.5 ± 4.5 × 10 −8 . K 0 of fcc TiH 2 was close to those for pure Ti and bct TiH 2 reported in previous studies.
An Excel Macro to Plot the HFE-Diagram to Identify Sea Water Intrusion Phases.
Giménez-Forcada, Elena; Sánchez San Román, F Javier
2015-01-01
A hydrochemical facies evolution diagram (HFE-D) is a multirectangular diagram, which is a useful tool in the interpretation of sea water intrusion processes. This method note describes a simple method for generating an HFE-D plot using the spreadsheet software package, Microsoft Excel. The code was applied to groundwater from the alluvial coastal plain of Grosseto (Tuscany, Italy), which is characterized by a complex salinization process in which sea water mixes with sulfate or bicarbonate recharge water. © 2014, National GroundWater Association.
Thermodynamic modeling of the CeO{sub 2}–CoO nano-phase diagram
Energy Technology Data Exchange (ETDEWEB)
Kim, Sung S., E-mail: sungkim@wow.hongik.ac.kr
2014-03-05
Highlights: • The CeO{sub 2}–CoO nano-phase diagram was modeled thermodynamically. • The surface energies of the solution phases were modeled with Butler’s equation. • The present work agreed with the experimental work on the nanoparticle sintering. -- Abstract: A nano-phase diagram of the CeO{sub 2}–CoO system was modeled thermodynamically with experimental data available in the literatures. The surface energies of CeO{sub 2} and CoO unavailable in the literatures were estimated reasonably on the thermodynamic basis. Butler’s model was used to describe the surface energy and the surface composition of the solution phases and then the nano interaction parameters on the particle radius were assessed through the multiple linear regression method. A consistent set of optimized interaction parameters in the present system was derived for describing the Gibbs energy of liquid, fluorite, and halite solution phases as a function of particle radius. The eutectic temperatures calculated in the present work interpreted well the experimental data for the unusual low sintering temperature of the nanoparticles with the tri-modal particle size distribution. Furthermore, with the aid of the present result, the microstructure evolution in the CGO–CoO system during the nanoparticle sintering was described reasonably. It is concluded that the present modeling will be a good guide for the condition of the liquid phase sintering to obtain the rapid densification of the nanoparticles at lower temperatures.
Energy Technology Data Exchange (ETDEWEB)
Khan, I. John [The State Univ. of New Jersey, Piscataway, NJ (United States); Murthy, N. Sanjeeva [The State Univ. of New Jersey, Piscataway, NJ (United States); Kohn, Joachim [The State Univ. of New Jersey, Piscataway, NJ (United States)
2015-10-30
Voclosporin is a highly potent, new cyclosporine -- a derivative that is currently in Phase 3 clinical trials in the USA as a potential treatment for inflammatory diseases of the eye. Voclosporin represents a number of very sparingly soluble drugs that are difficult to administer. It was selected as a model drug that is dispersed within amphiphilic polymer matrices, and investigated the changing morphology of the matrices using neutron and x-ray scattering during voclosporin release and polymer resorption. The hydrophobic segments of the amphiphilic polymer chain are comprised of desaminotyrosyl-tyrosine ethyl ester (DTE) and desaminotyrosyl-tyrosine (DT), and the hydrophilic component is poly(ethylene glycol) (PEG). Water uptake in these matrices resulted in the phase separation of hydrophobic and hydrophilic domains that are a few hundred Angstroms apart. These water-driven morphological changes influenced the release profile of voclosporin and facilitated a burst-free release from the polymer. No such morphological reorganization was observed in poly(lactide-co-glycolide) (PLGA), which exhibits an extended lag period, followed by a burst-like release of voclosporin when the polymer was degraded. An understanding of the effect of polymer composition on the hydration behavior is central to understanding and controlling the phase behavior and resorption characteristics of the matrix for achieving long-term controlled release of hydrophobic drugs such as voclosporin.
Yuennan, Jureeporn; Sukwisute, Pisan; Muensit, Nantakan
2018-05-01
The present work has investigated a means of fabricating porous, β phase P(VDF-HFP) film by adding two kinds of hydrated metal salts. Without the use of mechanical stretching or electrical poling treatments, MgCl2 · 6H2O and AlCl3 · 6H2O are found to induce the formation of β phase crystals in porous film derived from the solution casting method. Trivalent Al ions have been found to effectively promote the self-oriented β phase of the P(VDF-HFP) film greater than divalent Mg ions. The overall β content is achieved about 38% and 42% for adding 0.25 wt% Mg- and Al-salts, respectively. The average pore sizes and surface roughness of porous P(VDF-HFP) films are increased with increasing salt concentration. The dielectric constant of about 5 for pure P(VDF-HFP) film (at 100 Hz) has been boosted up to 13–19 when adding the salts. In addition, the P(VDF-HFP) films filled with Al-salt exhibit the largest piezoelectric coefficient of 20 pC/N. Thus, the modified polymers are one of candidate materials for using in dielectric and piezoelectric applications.