On the magnetism of the C14 Nb0.975Fe2.025 Laves phase compound: Determination of the H-T phase diagram

NASA Astrophysics Data System (ADS)

Bałanda, Maria; Dubiel, Stanisław M.

2018-05-01

A C14 Nb0.975Fe2.025 Laves phase compound was investigated aimed at determining the H-T magnetic phase diagram. Magnetization, M, and AC magnetic susceptibility measurement were performed. Concerning the former field-cooled and zero-field-cooled M-curves were recorded in the temperature range of 2-200 K and in applied magnetic field, H, up to 1000 Oe, isothermal M(H) curves at 2 K, 5 K, 50 K, 80 K and 110 K as well as hysteresis loops at several temperatures over the field range of ±10 kOe were measured. Regarding the AC susceptibility, χ, both real and imaginary components were registered as a function of increasing temperature in the interval of 2 K-150 K at the frequencies of the oscillating field, f, from 3 Hz up to 999 Hz. An influence of the external DC magnetic field on the temperature dependence of χ was investigated, too. The measurements clearly demonstrated that the magnetism of the studied sample is weak, itinerant and has a reentrant character. Based on the obtained results a magnetic phase diagram has been constructed in the H-T coordinates.

Influence of trapping potentials on the phase diagram of bosonic atoms in optical lattices

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

Giampaolo, S.M.; Illuminati, F.; Mazzarella, G.

2004-12-01

We study the effect of external trapping potentials on the phase diagram of bosonic atoms in optical lattices. We introduce a generalized Bose-Hubbard Hamiltonian that includes the structure of the energy levels of the trapping potential, and show that these levels are in general populated both at finite and zero temperature. We characterize the properties of the superfluid transition for this situation and compare them with those of the standard Bose-Hubbard description. We briefly discuss similar behaviors for fermionic systems.

DNA unzipping phase diagram calculated via replica theory.

PubMed

Roland, C Brian; Hatch, Kristi Adamson; Prentiss, Mara; Shakhnovich, Eugene I

2009-05-01

We show how single-molecule unzipping experiments can provide strong evidence that the zero-force melting transition of long molecules of natural dsDNA should be classified as a phase transition of the higher-order type (continuous). Toward this end, we study a statistical-mechanics model for the fluctuating structure of a long molecule of dsDNA, and compute the equilibrium phase diagram for the experiment in which the molecule is unzipped under applied force. We consider a perfect-matching dsDNA model, in which the loops are volume-excluding chains with arbitrary loop exponent c . We include stacking interactions, hydrogen bonds, and main-chain entropy. We include sequence heterogeneity at the level of random sequences; in particular, there is no correlation in the base-pairing (bp) energy from one sequence position to the next. We present heuristic arguments to demonstrate that the low-temperature macrostate does not exhibit degenerate ergodicity breaking. We use this claim to understand the results of our replica-theoretic calculation of the equilibrium properties of the system. As a function of temperature, we obtain the minimal force at which the molecule separates completely. This critical-force curve is a line in the temperature-force phase diagram that marks the regions where the molecule exists primarily as a double helix versus the region where the molecule exists as two separate strands. We compare our random-sequence model to magnetic tweezer experiments performed on the 48 502 bp genome of bacteriophage lambda . We find good agreement with the experimental data, which is restricted to temperatures between 24 and 50 degrees C . At higher temperatures, the critical-force curve of our random-sequence model is very different for that of the homogeneous-sequence version of our model. For both sequence models, the critical force falls to zero at the melting temperature T_{c} like |T-T_{c}|;{alpha} . For the homogeneous-sequence model, alpha=1/2 almost exactly, while for the random-sequence model, alpha approximately 0.9 . Importantly, the shape of the critical-force curve is connected, via our theory, to the manner in which the helix fraction falls to zero at T_{c} . The helix fraction is the property that is used to classify the melting transition as a type of phase transition. In our calculation, the shape of the critical-force curve holds strong evidence that the zero-force melting transition of long natural dsDNA should be classified as a higher-order (continuous) phase transition. Specifically, the order is 3rd or greater.

Quantum corrections for the phase diagram of systems with competing order.

PubMed

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.

Quantum corrections for the phase diagram of systems with competing order

NASA Astrophysics Data System (ADS)

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.

Effect of temperature gradient on liquid-liquid phase separation in a polyolefin blend.

PubMed

Jiang, Hua; Dou, Nannan; Fan, Guoqiang; Yang, Zhaohui; Zhang, Xiaohua

2013-09-28

We have investigated experimentally the structure formation processes during phase separation via spinodal decomposition above and below the spinodal line in a binary polymer blend system exposed to in-plane stationary thermal gradients using phase contrast optical microscopy and temperature gradient hot stage. Below the spinodal line there is a coupling of concentration fluctuations and thermal gradient imposed by the temperature gradient hot stage. Also under the thermal gradient annealing phase-separated domains grow faster compared with the system under homogeneous temperature annealing on a zero-gradient or a conventional hot stage. We suggest that the in-plane thermal gradient accelerates phase separation through the enhancement in concentration fluctuations in the early and intermediate stages of spinodal decomposition. In a thermal gradient field, the strength of concentration fluctuation close to the critical point (above the spinodal line) is strong enough to induce phase separation even in one-phase regime of the phase diagram. In the presence of a temperature gradient the equilibrium phase diagrams are no longer valid, and the systems with an upper critical solution temperature can be quenched into phase separation by applying the stationary temperature gradient. The in-plane temperature gradient drives enhanced concentration fluctuations in a binary polymer blend system above and below the spinodal line.

Mass-imbalanced Hubbard model in optical lattice with site-dependent interactions

NASA Astrophysics Data System (ADS)

Le, Duc-Anh; Tran, Thi-Thu-Trang; Hoang, Anh-Tuan; Nguyen, Toan-Thang; Tran, Minh-Tien

2018-03-01

We study the half-filled mass-imbalanced Hubbard model with spatially alternating interactions on an optical bipartite lattice by means of the dynamical mean-field theory. The Mott transition is investigated via the spin-dependent density of states and double occupancies. The phase diagrams for the homogeneous phases at zero temperature are constructed numerically. The boundary between metallic and insulating phases at zero temperature is analytically derived within the dynamical mean field theory using the equation of motion approach as the impurity solver. We found that the metallic region is reduced with increasing interaction anisotropy or mass imbalance. Our results are closely relevant to current researches in ultracold fermion experiments and can be verified through experimental observations.

Kondo necklace model in approximants of Fibonacci chains

NASA Astrophysics Data System (ADS)

Reyes, Daniel; Tarazona, H.; Cuba-Supanta, G.; Landauro, C. V.; Espinoza, R.; Quispe-Marcatoma, J.

2017-11-01

The low energy behavior of the one dimensional Kondo necklace model with structural aperiodicity is studied using a representation for the localized and conduction electron spins, in terms of local Kondo singlet and triplet operators at zero temperature. A decoupling scheme on the double time Green's functions is used to find the dispersion relation for the excitations of the system. We determine the dependence between the structural aperiodicity modulation and the spin gap in a Fibonacci approximant chain at zero temperature and in the paramagnetic side of the phase diagram.

Low-Temperature Crystal Structures of the Hard Core Square Shoulder Model.

PubMed

Gabriëlse, Alexander; Löwen, Hartmut; Smallenburg, Frank

2017-11-07

In many cases, the stability of complex structures in colloidal systems is enhanced by a competition between different length scales. Inspired by recent experiments on nanoparticles coated with polymers, we use Monte Carlo simulations to explore the types of crystal structures that can form in a simple hard-core square shoulder model that explicitly incorporates two favored distances between the particles. To this end, we combine Monte Carlo-based crystal structure finding algorithms with free energies obtained using a mean-field cell theory approach, and draw phase diagrams for two different values of the square shoulder width as a function of the density and temperature. Moreover, we map out the zero-temperature phase diagram for a broad range of shoulder widths. Our results show the stability of a rich variety of crystal phases, such as body-centered orthogonal (BCO) lattices not previously considered for the square shoulder model.

Zero-field magnetic response functions in Landau levels

PubMed Central

Gao, Yang; Niu, Qian

2017-01-01

We present a fresh perspective on the Landau level quantization rule; that is, by successively including zero-field magnetic response functions at zero temperature, such as zero-field magnetization and susceptibility, the Onsager’s rule can be corrected order by order. Such a perspective is further reinterpreted as a quantization of the semiclassical electron density in solids. Our theory not only reproduces Onsager’s rule at zeroth order and the Berry phase and magnetic moment correction at first order but also explains the nature of higher-order corrections in a universal way. In applications, those higher-order corrections are expected to curve the linear relation between the level index and the inverse of the magnetic field, as already observed in experiments. Our theory then provides a way to extract the correct value of Berry phase as well as the magnetic susceptibility at zero temperature from Landau level fan diagrams in experiments. Moreover, it can be used theoretically to calculate Landau levels up to second-order accuracy for realistic models. PMID:28655849

Thermodynamic signature of a magnetic-field-driven phase transition within the superconducting state of an underdoped cuprate

NASA Astrophysics Data System (ADS)

Kemper, J. B.; Vafek, O.; Betts, J. B.; Balakirev, F. F.; Hardy, W. N.; Liang, Ruixing; Bonn, D. A.; Boebinger, G. S.

2016-01-01

More than a quarter century after the discovery of the high-temperature superconductor (HTS) YBa2Cu3O6+δ (YBCO; ref. ), studies continue to uncover complexity in its phase diagram. In addition to HTS and the pseudogap, there is growing evidence for multiple phases with boundaries which are functions of temperature (T), doping (p) and magnetic field. Here we report the low-temperature electronic specific heat (Celec) of YBa2Cu3O6.43 and YBa2Cu3O6.47 (p = 0.076 and 0.084) up to a magnetic field (H) of 34.5 T, a poorly understood region of the underdoped H-T-p phase space. We observe two regimes in the low-temperature limit: below a characteristic magnetic field H' ~ 12-15 T, Celec/T obeys an expected H1/2 behaviour; however, near H' there is a sharp inflection followed by a linear-in-H behaviour. H' rests deep within the superconducting phase and, thus, the linear-in-H behaviour is observed in the zero-resistance regime. In the limit of zero temperature, Celec/T is proportional to the zero-energy electronic density of states. At one of our dopings, the inflection is sharp only at lowest temperatures, and we thus conclude that this inflection is evidence of a magnetic-field-driven quantum phase transition.

Canonical phase diagrams of the 1D Falicov-Kimball model at T = O

NASA Astrophysics Data System (ADS)

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.

Phase diagram of the disordered Bose-Hubbard model

NASA Astrophysics Data System (ADS)

Gurarie, V.; Pollet, L.; Prokof'Ev, N. V.; Svistunov, B. V.; Troyer, M.

2009-12-01

We establish the phase diagram of the disordered three-dimensional Bose-Hubbard model at unity filling which has been controversial for many years. The theorem of inclusions, proven by Pollet [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 a symmetric electron–hole bilayer system: a variational Monte Carlo study

NASA Astrophysics Data System (ADS)

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   <  20 and a.u., the excitonic phase is found to be stable. We do not find that the anti-ferromagnetic 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.

Glassy phase in quenched disordered crystalline membranes

NASA Astrophysics Data System (ADS)

Coquand, O.; Essafi, K.; Kownacki, J.-P.; Mouhanna, D.

2018-03-01

We investigate the flat phase of D -dimensional crystalline membranes embedded in a d -dimensional space and submitted to both metric and curvature quenched disorders using a nonperturbative renormalization group approach. We identify a second-order phase transition controlled by a finite-temperature, finite-disorder fixed point unreachable within the leading order of ɛ =4 -D and 1 /d expansions. This critical point divides the flow diagram into two basins of attraction: that associated with the finite-temperature fixed point controlling the long-distance behavior of disorder-free membranes and that associated with the zero-temperature, finite-disorder fixed point. Our work thus strongly suggests the existence of a whole low-temperature glassy phase for quenched disordered crystalline membranes and, possibly, for graphene and graphene-like compounds.

Unified electronic phase diagram for hole-doped high- Tc cuprates

NASA Astrophysics Data System (ADS)

Honma, T.; Hor, P. H.

2008-05-01

We have analyzed various characteristic temperatures and energies of hole-doped high- Tc cuprates as a function of a dimensionless hole-doping concentration (pu) . Entirely based on the experimental grounds, we construct a unified electronic phase diagram (UEPD), where three characteristic temperatures ( T∗ ’s) and their corresponding energies ( E∗ ’s) converge as pu increases in the underdoped regime. T∗ ’s and E∗ ’s merge together with the Tc curve and 3.5kBTc curve at pu˜1.1 in the overdoped regime, respectively. They finally go to zero at pu˜1.3 . The UEPD follows an asymmetric half-dome-shaped Tc curve, in which Tc appears at pu˜0.4 , reaches a maximum at pu˜1 , and rapidly goes to zero at pu˜1.3 . The asymmetric half-dome-shaped Tc curve is at odds with the well-known symmetric superconducting dome for La2-xSrxCuO4 (SrD-La214), in which two characteristic temperatures and energies converge as pu increases and merge together at pu˜1.6 , where Tc goes to zero. The UEPD clearly shows that pseudogap phase precedes and coexists with high temperature superconductivity in the underdoped and overdoped regimes, respectively. It is also clearly seen that the upper limit of high- Tc cuprate physics ends at a hole concentration that equals to 1.3 times the optimal doping concentration for almost all high- Tc cuprate materials and 1.6 times the optimal doping concentration for the SrD-La214. Our analysis strongly suggests that pseudogap is a precursor of high- Tc superconductivity, the observed quantum critical point inside the superconducting dome may be related to the end point of UEPD, and the normal state of the underdoped and overdoped high temperature superconductors cannot be regarded as a conventional Fermi liquid phase.

Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

NASA Astrophysics Data System (ADS)

Zemen, J.; Mendive-Tapia, E.; Gercsi, Z.; Banerjee, R.; Staunton, J. B.; Sandeman, K. G.

2017-05-01

We model changes of magnetic ordering in Mn-based antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a noncollinear spin-polarized density functional theory to compare the response of the geometrically frustrated exchange interactions to a tetragonal symmetry breaking (the so called piezomagnetic effect) across a range of Mn3AN (A = Rh, Pd, Ag, Co, Ni, Zn, Ga, In, Sn) at zero temperature. Building on the robustness of the effect we focus on Mn3GaN and extend our study to finite temperature using the disordered local moment (DLM) first-principles electronic structure theory to model the interplay between the ordering of Mn magnetic moments and itinerant electron states. We discover a rich temperature-strain magnetic phase diagram with two previously unreported phases stabilized by strains larger than 0.75% and with transition temperatures strongly dependent on strain. We propose an elastocaloric cooling cycle crossing two of the available phase transitions to achieve simultaneously a large isothermal entropy change (due to the first-order transition) and a large adiabatic temperature change (due to the second-order transition).

Electron—phonon Coupling and the Superconducting Phase Diagram of the LaAlO3—SrTiO3 Interface

PubMed Central

Boschker, Hans; Richter, Christoph; Fillis-Tsirakis, Evangelos; Schneider, Christof W.; Mannhart, Jochen

2015-01-01

The superconductor at the LaAlO3—SrTiO3 interface provides a model system for the study of two-dimensional superconductivity in the dilute carrier density limit. Here we experimentally address the pairing mechanism in this superconductor. We extract the electron—phonon spectral function from tunneling spectra and conclude, without ruling out contributions of further pairing channels, that electron—phonon mediated pairing is strong enough to account for the superconducting critical temperatures. Furthermore, we discuss the electron—phonon coupling in relation to the superconducting phase diagram. The electron—phonon spectral function is independent of the carrier density, except for a small part of the phase diagram in the underdoped region. The tunneling measurements reveal that the increase of the chemical potential with increasing carrier density levels off and is zero in the overdoped region of the phase diagram. This indicates that the additionally induced carriers do not populate the band that hosts the superconducting state and that the superconducting order parameter therefore is weakened by the presence of charge carriers in another band. PMID:26169351

Phase diagram of a symmetric electron-hole bilayer system: a variational Monte Carlo study.

PubMed

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   <  20 and [Formula: see text] a.u., the excitonic phase is found to be stable. We do not find that the anti-ferromagnetic 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.

Dynamic stimulation of quantum coherence in systems of lattice bosons.

PubMed

Robertson, Andrew; Galitski, Victor M; Refael, Gil

2011-04-22

Thermal fluctuations tend to destroy long-range phase correlations. Consequently, bosons in a lattice will undergo a transition from a phase-coherent superfluid as the temperature rises. Contrary to common intuition, however, we show that nonequilibrium driving can be used to reverse this thermal decoherence. This is possible because the energy distribution at equilibrium is rarely optimal for the manifestation of a given quantum property. We demonstrate this in the Bose-Hubbard model by calculating the nonequilibrium spatial correlation function with periodic driving. We show that the nonequilibrium phase boundary between coherent and incoherent states at finite bath temperatures can be made qualitatively identical to the familiar zero-temperature phase diagram, and we discuss the experimental manifestation of this phenomenon in cold atoms.

Phase diagram of multiferroic KCu3As2O7(OD ) 3

NASA Astrophysics Data System (ADS)

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 .

Phase diagrams for an evolutionary prisoner's dilemma game on two-dimensional lattices

NASA Astrophysics Data System (ADS)

Szabó, György; Vukov, Jeromos; Szolnoki, Attila

2005-10-01

The effects of payoffs and noise on the maintenance of cooperative behavior are studied in an evolutionary prisoner’s dilemma game with players located on the sites of different two-dimensional lattices. This system exhibits a phase transition from a mixed state of cooperators and defectors to a homogeneous one where only the defectors remain alive. Using Monte Carlo simulations and the generalized mean-field approximations we have determined the phase boundaries (critical points) separating the two phases on the plane of the temperature (noise) and temptation to choose defection. In the zero temperature limit the cooperation can be sustained only for those connectivity structures where three-site clique percolation occurs.

Decrumpling membranes by quantum effects

NASA Astrophysics Data System (ADS)

Borelli, M. E. S.; Kleinert, H.

2001-02-01

The phase diagram of an incompressible fluid membrane subject to quantum and thermal fluctuations is calculated exactly in a large number of dimensions of configuration space. At zero temperature, a crumpling transition is found at a critical bending rigidity 1/αc. For membranes of fixed lateral size, a crumpling transition occurs at nonzero temperatures in an auxiliary mean field approximation. As the lateral size L of the membrane becomes large, the flat regime shrinks with 1/ln L.

Analysis of Bose system in spin-orbit coupled Bose-Fermi mixture to induce a spin current of fermions

NASA Astrophysics Data System (ADS)

Sakamoto, R.; Ono, Y.; Hatsuda, R.; Shiina, K.; Arahata, E.; Mori, H.

2018-03-01

We found that a spin current of fermions could be induced in spin-orbit coupled Bose-Fermi mixture at zero temperature. Since spatial change of the spin structure of the bosons is necessary to induce the spin current of the fermions, we analyzed the ground state of the bosons in the mixture system, using a variational method. The obtained phase diagram indicated the presence of a bosonic phase that allowed the fermions to have a spin current.

Origin of Spinel Nanocheckerboards via First Principles

NASA Astrophysics Data System (ADS)

Kornbluth, Mordechai; Marianetti, Chris A.

2015-06-01

Self-organizing nanocheckerboards have been experimentally fabricated in Mn-based spinels but have not yet been explained with first principles. Using density-functional theory, we explain the phase diagram of the ZnMnxGa2 -xO4 system and the origin of nanocheckerboards. We predict total phase separation at zero temperature and then show the combination of kinetics, thermodynamics, and Jahn-Teller physics that generates the system's observed behavior. We find that the {011 } surfaces are strongly preferred energetically, which mandates checkerboard ordering by purely geometrical considerations.

Third Law of Thermodynamics and The Shape of the Phase Diagram for Systems With a First-Order Quantum Phase Transition.

PubMed

Kirkpatrick, T R; Belitz, D

2015-07-10

The third law of thermodynamics constrains the phase diagram of systems with a first-order quantum phase transition. For a zero conjugate field, the coexistence curve has an infinite slope at T=0. If a tricritical point exists at T>0, then the associated tricritical wings are perpendicular to the T=0 plane, but not to the zero-field plane. These results are based on the third law and basic thermodynamics only, and are completely general. As an explicit example we consider the ferromagnetic quantum phase transition in clean metals, where a first-order quantum phase transition is commonly observed.

Bond Order Correlations in the 2D Hubbard Model

NASA Astrophysics Data System (ADS)

Moore, Conrad; Abu Asal, Sameer; Yang, Shuxiang; Moreno, Juana; Jarrell, Mark

We use the dynamical cluster approximation to study the bond correlations in the Hubbard model with next nearest neighbor (nnn) hopping to explore the region of the phase diagram where the Fermi liquid phase is separated from the pseudogap phase by the Lifshitz line at zero temperature. We implement the Hirsch-Fye cluster solver that has the advantage of providing direct access to the computation of the bond operators via the decoupling field. In the pseudogap phase, the parallel bond order susceptibility is shown to persist at zero temperature while it vanishes for the Fermi liquid phase which allows the shape of the Lifshitz line to be mapped as a function of filling and nnn hopping. Our cluster solver implements NVIDIA's CUDA language to accelerate the linear algebra of the Quantum Monte Carlo to help alleviate the sign problem by allowing for more Monte Carlo updates to be performed in a reasonable amount of computation time. Work supported by the NSF EPSCoR Cooperative Agreement No. EPS-1003897 with additional support from the Louisiana Board of Regents.

Phase diagram of the underdoped cuprates at high magnetic field

NASA Astrophysics Data System (ADS)

Chakraborty, Debmalya; Morice, Corentin; Pépin, Catherine

2018-06-01

The experimentally measured phase diagram of cuprate superconductors in the temperature-applied magnetic field plane illuminates key issues in understanding the physics of these materials. At low temperature, the superconducting state gives way to a long-range charge order with increasing magnetic field; both the orders coexist in a small intermediate region. The charge order transition is strikingly insensitive to temperature and quickly reaches a transition temperature close to the zero-field superconducting Tc. We argue that such a transition along with the presence of the coexisting phase is difficult to obtain in a weak coupling competing orders formalism. We demonstrate that for some range of parameters there is an enlarged symmetry of the strongly coupled charge and superconducting orders in the system depending on their relative masses and the coupling strength of the two orders. We establish that this sharp switch from the superconducting phase to the charge order phase can be understood in the framework of a composite SU(2) order parameter comprising the charge and superconducting orders. Finally, we illustrate that there is a possibility of the coexisting phase of the competing charge and superconducting orders only when the SU(2) symmetry between them is weakly broken due to biquadratic terms in the free energy. The relation of this sharp transition to the proximity to the pseudogap quantum critical doping is also discussed.

Possible quantum liquid crystal phases of helium monolayers

NASA Astrophysics Data System (ADS)

Nakamura, S.; Matsui, K.; Matsui, T.; Fukuyama, Hiroshi

2016-11-01

The second-layer phase diagrams of 4He and 3He adsorbed on graphite are investigated. Intrinsically rounded specific-heat anomalies are observed at 1.4 and 0.9 K, respectively, over extended density regions in between the liquid and incommensurate solid phases. They are identified to anomalies associated with the Kosterlitz-Thouless-Halperin-Nelson-Young type two-dimensional melting. The prospected low temperature phase (C2 phase) is a commensurate phase or a quantum hexatic phase with quasi-bond-orientational order, both containing zero-point defectons. In either case, this would be the first atomic realization of the quantum liquid crystal, a new state of matter. From the large enhancement of the melting temperature over 3He, we propose to assign the observed anomaly of 4He-C 2 phase at 1.4 K to the hypothetical supersolid or superhexatic transition.

Zero-field-cooled/field-cooled magnetization study of Dendrimer model

NASA Astrophysics Data System (ADS)

Arejdal, M.; Bahmad, L.; Benyoussef, A.

2017-01-01

Being motivated by Dendrimer model with mixed spins σ=3 and S=7/2, we investigated the magnetic nanoparticle system in this study. We analyzed and discussed the ground-state phase diagrams and the stable phases. Then, we elaborated and explained the magnetic properties of the system by using Monte Carlo Simulations (MCS) in the framework of the Ising model. In this way, we determined the blocking temperature, which is deduced through studying the partial-total magnetization and susceptibility as a function of the temperature, and we established the effects of both the exchange coupling interaction and the crystal field on the hysteresis loop.

The effects of the one-step replica symmetry breaking on the Sherrington-Kirkpatrick spin glass model in the presence of random field with a joint Gaussian probability density function for the exchange interactions and random fields

NASA Astrophysics Data System (ADS)

Hadjiagapiou, Ioannis A.; Velonakis, Ioannis N.

2018-07-01

The Sherrington-Kirkpatrick Ising spin glass model, in the presence of a random magnetic field, is investigated within the framework of the one-step replica symmetry breaking. The two random variables (exchange integral interaction Jij and random magnetic field hi) are drawn from a joint Gaussian probability density function characterized by a correlation coefficient ρ, assuming positive and negative values. The thermodynamic properties, the three different phase diagrams and system's parameters are computed with respect to the natural parameters of the joint Gaussian probability density function at non-zero and zero temperatures. The low temperature negative entropy controversy, a result of the replica symmetry approach, has been partly remedied in the current study, leading to a less negative result. In addition, the present system possesses two successive spin glass phase transitions with characteristic temperatures.

On the ground-state degeneracy and entropy in a double-tetrahedral chain formed by the localized Ising spins and mobile electrons

NASA Astrophysics Data System (ADS)

Gálisová, Lucia

2018-05-01

Ground-state properties of a hybrid double-tetrahedral chain, in which the localized Ising spins regularly alternate with triangular plaquettes occupied by a variable number of mobile electrons, are exactly investigated. We demonstrate that the zero-temperature phase diagram of the model involves several non-degenerate, two-fold degenerate and macroscopically degenerate chiral phases. Low-temperature dependencies of the entropy and specific heat are also examined in order to gain a deeper insight into the degeneracy of individual ground-state phases and phase transitions. It is shown that a diversity of the ground-state degeneracy manifests itself in multiple-peak structures of both thermodynamic quantities. A remarkable temperature dependencies of the specific heat with two and three Schottky-type maxima are discussed in detail.

Fermi gases with imaginary mass imbalance and the sign problem in Monte-Carlo calculations

NASA Astrophysics Data System (ADS)

Roscher, Dietrich; Braun, Jens; Chen, Jiunn-Wei; Drut, Joaquín E.

2014-05-01

Fermi gases in strongly coupled regimes are inherently challenging for many-body methods. Although progress has been made analytically, quantitative results require ab initio numerical approaches, such as Monte-Carlo (MC) calculations. However, mass-imbalanced and spin-imbalanced gases are not accessible to MC calculations due to the infamous sign problem. For finite spin imbalance, the problem can be circumvented using imaginary polarizations and analytic continuation, and large parts of the phase diagram then become accessible. We propose to apply this strategy to the mass-imbalanced case, which opens up the possibility to study the associated phase diagram with MC calculations. We perform a first mean-field analysis which suggests that zero-temperature studies, as well as detecting a potential (tri)critical point, are feasible.

Phase Diagram and Electronic Structure of Praseodymium and Plutonium

DOE PAGES

Lanatà, Nicola; Yao, Yongxin; Wang, Cai-Zhuang; ...

2015-01-29

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 Peierlsmore » effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.« less

Finite-connectivity spin-glass phase diagrams and low-density parity check codes.

PubMed

Migliorini, Gabriele; Saad, David

2006-02-01

We obtain phase diagrams of regular and irregular finite-connectivity spin glasses. Contact is first established between properties of the phase diagram and the performance of low-density parity check (LDPC) codes within the replica symmetric (RS) ansatz. We then study the location of the dynamical and critical transition points of these systems within the one step replica symmetry breaking theory (RSB), extending similar calculations that have been performed in the past for the Bethe spin-glass problem. We observe that the location of the dynamical transition line does change within the RSB theory, in comparison with the results obtained in the RS case. For LDPC decoding of messages transmitted over the binary erasure channel we find, at zero temperature and rate , an RS critical transition point at while the critical RSB transition point is located at , to be compared with the corresponding Shannon bound . For the binary symmetric channel we show that the low temperature reentrant behavior of the dynamical transition line, observed within the RS ansatz, changes its location when the RSB ansatz is employed; the dynamical transition point occurs at higher values of the channel noise. Possible practical implications to improve the performance of the state-of-the-art error correcting codes are discussed.

Mott-Hubbard transition and Anderson localization: A generalized dynamical mean-field theory approach

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

Kuchinskii, E. Z.; Nekrasov, I. A.; Sadovskii, M. V.

The DOS, the dynamic (optical) conductivity, and the phase diagram of a strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT + {sigma} approximation). Strong correlations are taken into account by the DMFT, and disorder is taken into account via an appropriate generalization of the self-consistent theory of localization. The DMFT effective single-impurity problem is solved by a numerical renormalization group (NRG); we consider the three-dimensional system with a semielliptic DOS. The correlated metal, Mott insulator, and correlated Anderson insulator phases are identified via the evolution of the DOS and dynamicmore » conductivity, demonstrating both the Mott-Hubbard and Anderson metal-insulator transition and allowing the construction of the complete zero-temperature phase diagram of the Anderson-Hubbard model. Rather unusual is the possibility of a disorder-induced Mott insulator-to-metal transition.« less

Competition between Chaotic and Nonchaotic Phases in a Quadratically Coupled Sachdev-Ye-Kitaev Model.

PubMed

Chen, Xin; Fan, Ruihua; Chen, Yiming; Zhai, Hui; Zhang, Pengfei

2017-11-17

The Sachdev-Ye-Kitaev (SYK) model is a concrete solvable model to study non-Fermi liquid properties, holographic duality, and maximally chaotic behavior. In this work, we consider a generalization of the SYK model that contains two SYK models with a different number of Majorana modes coupled by quadratic terms. This model is also solvable, and the solution shows a zero-temperature quantum phase transition between two non-Fermi liquid chaotic phases. This phase transition is driven by tuning the ratio of two mode numbers, and a nonchaotic Fermi liquid sits at the critical point with an equal number of modes. At a finite temperature, the Fermi liquid phase expands to a finite regime. More intriguingly, a different non-Fermi liquid phase emerges at a finite temperature. We characterize the phase diagram in terms of the spectral function, the Lyapunov exponent, and the entropy. Our results illustrate a concrete example of the quantum phase transition and critical behavior between two non-Fermi liquid phases.

Phase competition and anomalous thermal evolution in high-temperature superconductors

NASA Astrophysics Data System (ADS)

Yu, Zuo-Dong; Zhou, Yuan; Yin, Wei-Guo; Lin, Hai-Qing; Gong, Chang-De

2017-07-01

The interplay of competing orders is relevant to high-temperature superconductivity known to emerge upon suppression of a parent antiferromagnetic order typically via charge doping. How such interplay evolves at low temperature—in particular at what doping level the zero-temperature quantum critical point (QCP) is located—is still elusive because it is masked by the superconducting state. The QCP had long been believed to follow a smooth extrapolation of the characteristic temperature T* for the strange normal state well above the superconducting transition temperature. However, recently the T* within the superconducting dome was reported to unexpectedly exhibit back-bending likely in the cuprate Bi2Sr2CaCu2O8 +δ . Here we show that the original and revised phase diagrams can be understood in terms of weak and moderate competitions, respectively, between superconductivity and a pseudogap state such as d -density or spin-density wave, based on both Ginzburg-Landau theory and the realistic t -t'-t''-J -V model for the cuprates. We further found that the calculated temperature and doping-level dependence of the quasiparticle spectral gap and Raman response qualitatively agrees with the experiments. In particular, the T* back-bending can provide a simple explanation of the observed anomalous two-step thermal evolution dominated by the superconducting gap and the pseudogap, respectively. Our results imply that the revised phase diagram is likely to take place in high-temperature superconductors.

Vortex dynamics and irreversibility line in optimally doped SmFeAsO0.8F0.2 from ac susceptibility and magnetization measurements

NASA Astrophysics Data System (ADS)

Prando, G.; Carretta, P.; de Renzi, R.; Sanna, S.; Palenzona, A.; Putti, M.; Tropeano, M.

2011-05-01

Ac susceptibility and static magnetization measurements were performed in the optimally doped SmFeAsO0.8F0.2 superconductor. The field-temperature phase diagram of the superconducting state was drawn, and, in particular, the features of the flux lines were derived. The dependence of the intragrain depinning energy on the magnetic field intensity was derived in the thermally activated flux-creep framework, enlightening a typical 1/H dependence in the high-field regime. The intragrain critical current density was extrapolated in the zero-temperature and zero-magnetic-field limit, showing a remarkably high value Jc0(0)~2×107 A/cm2, which demonstrates that this material is rather interesting for potential future technological applications.

Quantum fluctuations in anisotropic triangular lattices with ferromagnetic and antiferromagnetic exchange

NASA Astrophysics Data System (ADS)

Schmidt, Burkhard; Thalmeier, Peter

2014-05-01

The Heisenberg model on a triangular lattice is a prime example of a geometrically frustrated spin system. However most experimentally accessible compounds have spatially anisotropic exchange interactions. As a function of this anisotropy, ground states with different magnetic properties can be realized. Motivated by recent experimental findings on Cs2CuCl4-xBrx, we discuss the full phase diagram of the anisotropic model with two exchange constants J1 and J2, including possible ferromagnetic exchange. Furthermore a comparison with the related square lattice model is carried out. We discuss the zero-temperature phase diagram, ordering vector, ground-state energy, and ordered moment on a classical level and investigate the effect of quantum fluctuations within the framework of spin-wave theory. The field dependence of the ordered moment is shown to be nonmonotonic with field and control parameter.

Dyon proliferation in interacting quantum spin Hall edges

NASA Astrophysics Data System (ADS)

Lee, Shu-Ping; Maciejko, Joseph

We show that a quantum spin Hall system with intra-edge multiparticle backscattering and inter-edge exchange interactions exhibits a modular invariant zero-temperature phase diagram. We establish this through mapping to a classical 2D Coulomb gas with electrically and magnetically charged particles; strong coupling phases in the quantum edge problem correspond to the proliferation of various dyons in the Coulomb gas. Distinct dyon proliferated phases can be accessed by tuning the edge Luttinger parameters, for example using a split gate geometry. This research was supported by NSERC Grant #RGPIN-2014-4608, the Canada Research Chair Program (CRC) and the Canadian Institute for Advanced Research (CIFAR).

Metallic Hydrogen

NASA Astrophysics Data System (ADS)

Silvera, Isaac; Zaghoo, Mohamed; Salamat, Ashkan

2015-03-01

Hydrogen is the simplest and most abundant element in the Universe. At high pressure it is predicted to transform to a metal with remarkable properties: room temperature superconductivity, a metastable metal at ambient conditions, and a revolutionary rocket propellant. Both theory and experiment have been challenged for almost 80 years to determine its condensed matter phase diagram, in particular the insulator-metal transition. Hydrogen is predicted to dissociate to a liquid atomic metal at multi-megabar pressures and T =0 K, or at megabar pressures and very high temperatures. Thus, its predicted phase diagram has a broad field of liquid metallic hydrogen at high pressure, with temperatures ranging from thousands of degrees to zero Kelvin. In a bench top experiment using static compression in a diamond anvil cell and pulsed laser heating, we have conducted measurements on dense hydrogen in the region of 1.1-1.7 Mbar and up to 2200 K. We observe a first-order phase transition in the liquid phase, as well as sharp changes in optical transmission and reflectivity when this phase is entered. The optical signature is that of a metal. The mapping of the phase line of this transition is in excellent agreement with recent theoretical predictions for the long-sought plasma phase transition to metallic hydrogen. Research supported by the NSF, Grant DMR-1308641, the DOE Stockpile Stewardship Academic Alliance Program, Grant DE-FG52-10NA29656, and NASA Earth and Space Science Fellowship Program, Award NNX14AP17H.

Fragile morphotropic phase boundary and phase stability in the near-surface region of the relaxor ferroelectric (1 -x ) Pb (Z n1 /3N b2 /3) O3-x PbTi O3 : [001] field-cooled phase diagrams

NASA Astrophysics Data System (ADS)

Wang, Yaojin; Wang, Ding; Yuan, Guoliang; Ma, He; Xu, Feng; Li, Jiefang; Viehland, D.; Gehring, Peter M.

2016-11-01

We have examined the effects of field cooling on the phase diagram of the relaxor system (1 -x ) Pb (Z n1 /3N b2 /3) O3-x PbTi O3 (PZN-x PT ) for compositions near the morphotropic phase boundary (MPB). High-resolution diffraction measurements using Cu Kα x rays, which probe ≈3 μ m below the crystal surface, were made on field-cooled (FC) single-crystal specimens of PZN-4.5 %PT and PZN-6.5 %PT under electric fields of 1 and 2 kV/cm applied along [001] and combined with previous neutron diffraction data, which probe the entire crystal volume, for FC PZN-8 %PT [Ohwada et al., Phys. Rev. B 67, 094111 (2003), 10.1103/PhysRevB.67.094111]. A comparison to the zero-field-cooled (ZFC) PZN-x PT phase diagram reveals several interesting features: (1) The short-range monoclinic phase observed in the ZFC state on the low-PT side of the MPB is replaced by a monoclinic MA phase; (2) field cooling extends the tetragonal phase to higher temperatures and lower-PT concentrations; (3) the orthorhombic phase near the MPB is replaced by a monoclinic MC phase; (4) the vertical MPB in the ZFC phase diagram bends significantly towards the low-PT side in the FC state. These results demonstrate that both the phase stability and the nature of the MPB in PZN-PT within the near-surface regions are fragile in the presence of electric fields.

Phase competition and anomalous thermal evolution in high-temperature superconductors

DOE PAGES

Yu, Zuo-Dong; Zhou, Yuan; Yin, Wei-Guo; ...

2017-07-12

The interplay of competing orders is relevant to high-temperature superconductivity known to emerge upon suppression of a parent antiferromagnetic order typically via charge doping. How such interplay evolves at low temperature—in particular at what doping level the zero-temperature quantum critical point (QCP) is located—is still elusive because it is masked by the superconducting state. The QCP had long been believed to follow a smooth extrapolation of the characteristic temperature T * for the strange normal state well above the superconducting transition temperature. However, recently the T * within the superconducting dome was reported to unexpectedly exhibit back-bending likely in themore » cuprate Bi 2 Sr 2 CaCu 2 O 8 + δ . We show that the original and revised phase diagrams can be understood in terms of weak and moderate competitions, respectively, between superconductivity and a pseudogap state such as d -density or spin-density wave, based on both Ginzburg-Landau theory and the realistic t - t ' - t ' ' - J - V model for the cuprates. We further found that the calculated temperature and doping-level dependence of the quasiparticle spectral gap and Raman response qualitatively agrees with the experiments. Particularly, the T * back-bending can provide a simple explanation of the observed anomalous two-step thermal evolution dominated by the superconducting gap and the pseudogap, respectively. These results imply that the revised phase diagram is likely to take place in high-temperature superconductors.« less

A neutron diffraction study of the magnetic phases of CsCuCl3 for in-plane fields up to 17 T

NASA Astrophysics Data System (ADS)

Stüßer, N.; Schotte, U.; Hoser, A.; Meschke, M.; Meißner, M.; Wosnitza, J.

2002-05-01

Neutron diffraction investigations have been performed to study the magnetization process of CsCuCl3 with the magnetic field aligned within the ab-plane. In zero field the stacked, triangular-lattice antiferromagnet (TLA) CsCuCl3 has a helical structure incommensurate in the chain direction normal to the ab-plane. The magnetic phase diagram was investigated from 2 K up to TN in fields up to 17 T. The phase line for the expected incommensurate-commensurate (IC-C) phase transition could be determined throughout the whole phase diagram. At low temperature the IC-C transition is roughly at half the saturation field HS. The neutron diffraction patterns were found to be well described by a sinusoidally modulated spiral in fields up to HS/3. The initial increase of the scattering intensity in rising field indicates a continuous reduction of the spin frustration on the triangular lattice. Between HS/3 and HS/2 a new phase occurs where the spiral vector has a plateau in its field dependence. Close to the IC-C transition a growing asymmetry of magnetic satellite-peak intensities indicates domain effects which are related to the lifting of the chiral degeneracy in the ab-plane in rising field. The phase diagram obtained has some similarities with those calculated for stacked TLAs by considering the effects of quantum and thermal fluctuations.

Fluctuations in the quark-meson model for QCD with isospin chemical potential

NASA Astrophysics Data System (ADS)

Kamikado, Kazuhiko; Strodthoff, Nils; von Smekal, Lorenz; Wambach, Jochen

2013-01-01

We study the two-flavor quark-meson (QM) model with the functional renormalization group (FRG) to describe the effects of collective mesonic fluctuations on the phase diagram of QCD at finite baryon and isospin chemical potentials, μB and μI. With only isospin chemical potential there is a precise equivalence between the competing dynamics of chiral versus pion condensation and that of collective mesonic and baryonic fluctuations in the quark-meson-diquark model for two-color QCD at finite baryon chemical potential. Here, finite μB = 3 μ introduces an additional dimension to the phase diagram as compared to two-color QCD, however. At zero temperature, the (μI, μ) plane of this phase diagram is strongly constrained by the "Silver Blaze problem." In particular, the onset of pion condensation must occur at μI =mπ / 2, independent of μ as long as μ +μI stays below the constituent quark mass of the QM model or the liquid-gas transition line of nuclear matter in QCD. In order to maintain this relation beyond mean field it is crucial to compute the pion mass from its timelike correlator with the FRG in a consistent way.

Calculation of Gallium-metal-Arsenic phase diagrams

NASA Technical Reports Server (NTRS)

Scofield, J. D.; Davison, J. E.; Ray, A. E.; Smith, S. R.

1991-01-01

Electrical contacts and metallization to GaAs solar cells must survive at high temperatures for several minutes under specific mission scenarios. The determination of which metallizations or alloy systems that are able to withstand extreme thermal excursions with minimum degradation to solar cell performance can be predicted by properly calculated temperature constitution phase diagrams. A method for calculating a ternary diagram and its three constituent binary phase diagrams is briefly outlined and ternary phase diagrams for three Ga-As-X alloy systems are presented. Free energy functions of the liquid and solid phase are approximated by the regular solution theory. Phase diagrams calculated using this method are presented for the Ga-As-Ge and Ga-As-Ag systems.

New Insights into the Diverse Electronic Phases of a Novel Vanadium Dioxide Polymorph: A Terahertz Spectroscopy Study

PubMed Central

Lourembam, James; Srivastava, Amar; La-o-vorakiat, Chan; Rotella, H.; Venkatesan, T.; Chia, Elbert E. M.

2015-01-01

A remarkable feature of vanadium dioxide is that it can be synthesized in a number of polymorphs. The conductivity mechanism in the metastable layered polymorph VO2(B) thin films has been investigated by terahertz time-domain spectroscopy (THz-TDS). In VO2(B), a critical temperature of 240 K marks the appearance of a non-zero Drude term in the observed complex conductivity, indicating the evolution from a pure insulating state towards a metallic state. In contrast, the THz conductivity of the well-known VO2(M1) is well fitted only by a modification of the Drude model to include backscattering. We also identified two different THz conductivity regimes separated by temperature in these two polymorphs. The electronic phase diagram is constructed, revealing that the width and onset of the metal-insulator transition in the B phase develop differently from the M1 phase. PMID:25777320

Using the electrochemical dimension to build water/Ru(0001) phase diagram

NASA Astrophysics Data System (ADS)

Lespes, Nicolas; Filhol, Jean-Sébastien

2015-01-01

The water monolayer/Ru(0001) electrochemical phase diagram as a function of surface potential and temperature is built using a DFT approach. The monolayer structure with temperature is extracted following the zero-charge line in good agreement with experiments. Below 140 K, a mix of oppositely charged hydroxyl/water and hydride/water domains is found stable; above 140 K, water molecules desorb from the hydride phase leading to a mixture of oppositely charged surface hydride and hydroxyl/water phases; above 280 K, all the residual adsorbed water desorbs. For undissociated water, a Chain structure is found stable and desorbs above 150 K. The observed nano-sized domains are suggested to be the balance between hydroxyl/hydride repulsion that tends to create two well separated domains and opposite charging that tends to favor a domain mix. An isotopic effect is computed to reduce by a factor of 160 the kinetic rate of D2O dissociation (compared to H2O) and is linked to the reduction of the ZPE in the transition state caused by a proton transport chain. Water monolayer/Ru(0001) has a specific reactivity and its organization is highly sensitive to the surface potential suggesting that under electrochemical conditions, the potential is not only tuning directly the chemical reactivity but also indirectly through the solvent structure.

Perfect Circular Dichroism in the Haldane Model

NASA Astrophysics Data System (ADS)

Ghalamkari, Kazu; Tatsumi, Yuki; Saito, Riichiro

2018-06-01

We theoretically show that perfect circular dichroism (CD) occurs in the Haldane model in which the two-dimensional (2D) material absorbs only either left-handed or right-handed circularly polarized light. Perfect CD occurs in the phase diagram of the Haldane model when the zero-field quantum Hall conductivity has a nonzero value. The coincidence of the occurrence of perfect CD and zero-field quantum Hall effect is attributed to the fact that the effect of broken time-reversal symmetry is larger than the effect of broken inversion symmetry. On the other hand, valley polarization and perfect CD occur exclusively in the phase diagram. Further, for the four regions of the phase diagram, pseudospin polarization occurs at the K and K' points in the hexagonal Brillouin zone with either the same sign or opposite sign for the K and K' points and for the valence and conduction bands. This theoretical prediction may have an impact on search for a new optical device that selects circularly polarized light controlled by the electric field.

Magnetic-field-temperature phase diagram of alternating ferrimagnetic chains: Spin-wave theory from a fully polarized vacuum

NASA Astrophysics Data System (ADS)

da Silva, W. M.; Montenegro-Filho, R. R.

2017-12-01

Quantum critical (QC) phenomena can be accessed by studying quantum magnets under an applied magnetic field (B ). The QC points are located at the end points of magnetization plateaus and separate gapped and gapless phases. In one dimension, the low-energy excitations of the gapless phase form a Luttinger liquid (LL), and crossover lines bound insulating (plateau) and LL regimes, as well as the QC regime. Alternating ferrimagnetic chains have a spontaneous magnetization at T =0 and gapped excitations at zero field. Besides the plateau at the fully polarized (FP) magnetization, due to the gap there is another magnetization plateau at the ferrimagnetic (FRI) magnetization. We develop spin-wave theories to study the thermal properties of these chains under an applied magnetic field: one from the FRI classical state and another from the FP state, comparing their results with quantum Monte Carlo data. We deepen the theory from the FP state, obtaining the crossover lines in the T vs B low-T phase diagram. In particular, from local extreme points in the susceptibility and magnetization curves, we identify the crossover between an LL regime formed by excitations from the FRI state to another built from excitations of the FP state. These two LL regimes are bounded by an asymmetric domelike crossover line, as observed in the phase diagram of other quantum magnets under an applied magnetic field.

Two-leg SU ( 2 n ) spin ladder: A low-energy effective field theory approach

DOE PAGES

Lecheminant, P.; Tsvelik, A. M.

2015-05-07

We present a field-theory analysis of a model of two SU( 2n)-invariant magnetic chains coupled by a generic interaction preserving time reversal and inversion symmetry. Contrary to the SU(2)-invariant case the zero-temperature phase diagram of such two-leg spin ladder does not contain topological phases. Thus, only generalized Valence Bond Solid phases are stabilized when n > 1 with different wave vectors and ground-state degeneracies. In particular, we find a phase which is made of a cluster of 2n spins put in an SU( 2n) singlet state. For n = 3, this cluster phase is relevant to ¹⁷³Yb ultracold atoms, withmore » an emergent SU(6) symmetry, loaded in a double-well optical lattice.« less

Insights into the phase diagram of bismuth ferrite from quasiharmonic free-energy calculations

NASA Astrophysics Data System (ADS)

Cazorla, Claudio; Iñiguez, Jorge

2013-12-01

We have used first-principles methods to investigate the phase diagram of multiferroic bismuth ferrite (BiFeO3 or BFO), revealing the energetic and vibrational features that control the occurrence of various relevant structures. More precisely, we have studied the relative stability of four low-energy BFO polymorphs by computing their free energies within the quasiharmonic approximation, introducing a practical scheme that allows us to account for the main effects of spin disorder. As expected, we find that the ferroelectric ground state of the material (with R3c space group) transforms into an orthorhombic paraelectric phase (Pnma) upon heating. We show that this transition is not significantly affected by magnetic disorder, and that the occurrence of the Pnma structure relies on its being vibrationally (although not elastically) softer than the R3c phase. We also investigate a representative member of the family of nanotwinned polymorphs recently predicted for BFO [S. Prosandeev et al., Adv. Funct. Mater. 23, 234 (2013), 10.1002/adfm.201201467] and discuss their possible stabilization at the boundaries separating the R3c and Pnma regions in the corresponding pressure-temperature phase diagram. Finally, we elucidate the intriguing case of the so-called supertetragonal phases of BFO: Our results explain why such structures have never been observed in the bulk material, despite their being stable polymorphs of very low energy. Quantitative comparison with experiment is provided whenever possible, and the relative importance of various physical effects (zero-point motion, spin fluctuations, thermal expansion) and technical features (employed exchange-correlation energy density functional) is discussed. Our work attests the validity and usefulness of the quasiharmonic scheme to investigate the phase diagram of this complex oxide, and prospective applications are discussed.

QCD at finite isospin chemical potential

NASA Astrophysics Data System (ADS)

Brandt, Bastian B.; Endrődi, Gergely; Schmalzbauer, Sebastian

2018-03-01

We investigate the properties of QCD at finite isospin chemical potential at zero and non-zero temperatures. This theory is not affected by the sign problem and can be simulated using Monte-Carlo techniques. With increasing isospin chemical potential and temperatures below the deconfinement transition the system changes into a phase where charged pions condense, accompanied by an accumulation of low modes of the Dirac operator. The simulations are enabled by the introduction of a pionic source into the action, acting as an infrared regulator for the theory, and physical results are obtained by removing the regulator via an extrapolation. We present an update of our study concerning the associated phase diagram using 2+1 flavours of staggered fermions with physical quark masses and the comparison to Taylor expansion. We also present first results for our determination of the equation of state at finite isospin chemical potential and give an example for a cosmological application. The results can also be used to gain information about QCD at small baryon chemical potentials using reweighting with respect to the pionic source parameter and the chemical potential and we present first steps in this direction.

Mermin-Wagner physics, (H ,T ) phase diagram, and candidate quantum spin-liquid phase in the spin-1/2 triangular-lattice antiferromagnet Ba8CoNb6O24

NASA Astrophysics Data System (ADS)

Cui, Y.; Dai, J.; Zhou, P.; Wang, P. S.; Li, T. R.; Song, W. H.; Wang, J. C.; Ma, L.; Zhang, Z.; Li, S. Y.; Luke, G. M.; Normand, B.; Xiang, T.; Yu, W.

2018-04-01

Ba8CoNb6O24 presents a system whose Co2 + ions have an effective spin 1/2 and construct a regular triangular-lattice antiferromagnet (TLAFM) with a very large interlayer spacing, ensuring purely two-dimensional character. We exploit this ideal realization to perform a detailed experimental analysis of the S =1 /2 TLAFM, which is one of the keystone models in frustrated quantum magnetism. We find strong low-energy spin fluctuations and no magnetic ordering, but a diverging correlation length down to 0.1 K, indicating a Mermin-Wagner trend toward zero-temperature order. Below 0.1 K, however, our low-field measurements show an unexpected magnetically disordered state, which is a candidate quantum spin liquid. We establish the (H ,T ) phase diagram, mapping in detail the quantum fluctuation corrections to the available theoretical analysis. These include a strong upshift in field of the maximum ordering temperature, qualitative changes to both low- and high-field phase boundaries, and an ordered regime apparently dominated by the collinear "up-up-down" state. Ba8CoNb6O24 , therefore, offers fresh input for the development of theoretical approaches to the field-induced quantum phase transitions of the S =1 /2 Heisenberg TLAFM.

Comprehensive phase diagram of two-dimensional space charge doped Bi2Sr2CaCu2O8+x.

PubMed

Sterpetti, Edoardo; Biscaras, Johan; Erb, Andreas; Shukla, Abhay

2017-12-12

The phase diagram of hole-doped high critical temperature superconductors as a function of doping and temperature has been intensively studied with chemical variation of doping. Chemical doping can provoke structural changes and disorder, masking intrinsic effects. Alternatively, a field-effect transistor geometry with an electrostatically doped, ultra-thin sample can be used. However, to probe the phase diagram, carrier density modulation beyond 10 14  cm -2 and transport measurements performed over a large temperature range are needed. Here we use the space charge doping method to measure transport characteristics from 330 K to low temperature. We extract parameters and characteristic temperatures over a large doping range and establish a comprehensive phase diagram for one-unit-cell-thick BSCCO-2212 as a function of doping, temperature and disorder.

Counting of fermions and spins in strongly correlated systems in and out of thermal equilibrium

NASA Astrophysics Data System (ADS)

Braungardt, Sibylle; Rodríguez, Mirta; Sen(de), Aditi; Sen, Ujjwal; Glauber, Roy J.; Lewenstein, Maciej

2011-01-01

Atom counting theory can be used to study the role of thermal noise in quantum phase transitions and to monitor the dynamics of a quantum system. We illustrate this for a strongly correlated fermionic system, which is equivalent to an anisotropic quantum XY chain in a transverse field and can be realized with cold fermionic atoms in an optical lattice. We analyze the counting statistics across the phase diagram in the presence of thermal fluctuations and during its thermalization when the system is coupled to a heat bath. At zero temperature, the quantum phase transition is reflected in the cumulants of the counting distribution. We find that the signatures of the crossover remain visible at low temperature and are obscured with increasing thermal fluctuations. We find that the same quantities may be used to scan the dynamics during the thermalization of the system.

Dependence of the critical temperature in overdoped copper oxides on superfluid density

NASA Astrophysics Data System (ADS)

Božović, I.; He, X.; Wu, J.; Bollinger, A. T.

2016-08-01

The physics of underdoped copper oxide superconductors, including the pseudogap, spin and charge ordering and their relation to superconductivity, is intensely debated. The overdoped copper oxides are perceived as simpler, with strongly correlated fermion physics evolving smoothly into the conventional Bardeen-Cooper-Schrieffer behaviour. Pioneering studies on a few overdoped samples indicated that the superfluid density was much lower than expected, but this was attributed to pair-breaking, disorder and phase separation. Here we report the way in which the magnetic penetration depth and the phase stiffness depend on temperature and doping by investigating the entire overdoped side of the La2-xSrxCuO4 phase diagram. We measured the absolute values of the magnetic penetration depth and the phase stiffness to an accuracy of one per cent in thousands of samples; the large statistics reveal clear trends and intrinsic properties. The films are homogeneous; variations in the critical superconducting temperature within a film are very small (less than one kelvin). At every level of doping the phase stiffness decreases linearly with temperature. The dependence of the zero-temperature phase stiffness on the critical superconducting temperature is generally linear, but with an offset; however, close to the origin this dependence becomes parabolic. This scaling law is incompatible with the standard Bardeen-Cooper-Schrieffer description.

One-Component Pressure-Temperature Phase Diagrams in the Presence of Air

ERIC Educational Resources Information Center

Andrade-Gamboa, Julio; Martire, Daniel O.; Donati, Edgardo R.

2010-01-01

One-component phase diagrams are good approximations to predict pressure-temperature ("P-T") behavior of a substance in the presence of air, provided air pressure is not much higher than the vapor pressure. However, at any air pressure, and from the conceptual point of view, the use of a traditional "P-T" phase diagram is not strictly correct. In…

Disorder effects in the evolution from BCS to BEC superfluidity

NASA Astrophysics Data System (ADS)

Han, Li; de Melo, Carlos A. R. Sa

2009-03-01

We discuss the effects of disorder on the critical temperature of superfluids during the evolution from BCS to BEC. For s-wave superfluids we find that the critical temperature is weakly affected by disorder in the BCS regime as described in Anderson’s theorem, even less affected by disorder at zero chemical potential (near unitarity), but strongly affected by disorder in the BEC regime, where Anderson's theorem does not apply. This suggests that the superfluid is more robust to the effects of disorder at the interaction parameter where the chemical potential vanishes (close to unitarity). We construct a three dimensional phase diagram of critical temperature, disorder and interaction parameter [1], and show that there are regions of localized superfluidity, as well as insulating regions due to Anderson localization of fermions (BCS regime) and molecular bosons (BEC regime). The phase diagram for higher angular momentum (e.g. p-wave and d-wave) is also analyzed, where the effects of disorder are much more dramatic in the BCS regime in comparison to the s-wave case because pair breaking is strong, while the disorder effects in BEC regime are similar to what occurs in the s-wave case. [1] Li Han, C. A. R. Sa de Melo, arXiv:0812.xxxx

Magnetic phase diagrams of erbium

NASA Astrophysics Data System (ADS)

Frazer, B. H.; Gebhardt, J. R.; Ali, N.

1999-04-01

The magnetic phase diagrams of erbium in the magnetic field-temperature plane have been constructed for applied magnetic fields along the a and b axes. For an a-axis applied field our H-T phase diagrams determined from magnetization and magnetoresistance data are in good agreement and consistent with that of Jehan et al. for temperatures below 50 K. A splitting of the basal plane Néel temperature (TN⊥) above 3.75 T introduces two new magnetic phases. Also a transition from a fan to a canted fan phase as suggested by Jehan et al. is observed in an increasing field below TC. Our phase diagram for a b-axis applied field constructed from magnetization data is very similar to the phase diagram of Watson and Ali using magnetoresistance measurements. However, the anomaly at 42 K reported by Watson and Ali is not observed in the present study. No splitting of the TN⊥ transition is observed in either work for a field applied along the b axis.

RH-temperature phase diagrams of hydrate forming deliquescent crystalline ingredients.

PubMed

Allan, Matthew; Mauer, Lisa J

2017-12-01

Several common deliquescent crystalline food ingredients (including glucose and citric acid) are capable of forming crystal hydrate structures. The propensity of such crystals to hydrate/dehydrate or deliquesce is dependent on the environmental temperature and relative humidity (RH). As an anhydrous crystal converts to a crystal hydrate, water molecules internalize into the crystal structure resulting in different physical properties. Deliquescence is a solid-to-solution phase transformation. RH-temperature phase diagrams of the food ingredients alpha-d-glucose and citric acid, along with sodium sulfate, were produced using established and newly developed methods. Each phase diagram included hydrate and anhydrate deliquescence boundaries, the anhydrate-hydrate phase boundary, and the peritectic temperature (above which the hydrate was no longer stable). This is the first report of RH-temperature phase diagrams of glucose and citric acid, information which is beneficial for selecting storage and processing conditions to promote or avoid hydrate formation or loss and/or deliquescence. Copyright © 2017 Elsevier Ltd. All rights reserved.

Pitfalls and feedback when constructing topological pressure-temperature phase diagrams

NASA Astrophysics Data System (ADS)

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.

Normal state transport studies of Bi2Sr2 Ca n-1CunOy thin films at different doping levels and manifestation of the pseudogap

NASA Astrophysics Data System (ADS)

Raffy, H.

2002-03-01

We have studied the evolution of the transport properties of Bi2Sr2 Ca n-1CunOy (n=1, 2) epitaxial thin films as function of doping p. For each phase, this was done on a single film by changing the oxygen content going from a maximally overdoped to a strongly underdoped non superconducting state(Z. Konstantinovic, Z.Z. Li and H. Raffy, Physica C 351, 163 (2001)). The behaviour of the resistance versus T and of the Hall effect will be described in the different regions of the phase diagram. In the underdoped region the pseudogap manifests itself on R(T) by a more rapid decrease or a reduction of the scattering rate below a temperature T*, representing an energy /temperature scale. It is observed that the resistivity curves can be scaled to a universal curve as a function of T/T*. Magnetoresistance measurements performed up to 20 Teslas do not show any significant change of this curve or of T*. The Hall constant RH(T) shows similar temperature dependence for both phases, with a broad maximum around 100K. The cotangent of the Hall angle can be described, above a temperature T0 (p), by a law of the form a+bT^m with 1.65

Polarized Fermi Condensates with Unequal Masses: Tuning the Tricritical Point

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

Parish, M. M.; Marchetti, F. M.; Simons, B. D.

We consider a two-component atomic Fermi gas within a mean-field, single-channel model, where both the mass and population of each component are unequal. We show that the tricritical point at zero temperature evolves smoothly from the BEC to BCS side of the resonance as a function of mass ratio r. We find that the interior gap state proposed by Liu and Wilczek is always unstable to phase separation, while the breached pair state with one Fermi surface for the excess fermions exhibits differences in its density of states and pair correlation functions depending on which side of the resonance itmore » lies. Finally, we show that, when r > or appro. 3.95, the finite-temperature phase diagram of trapped gases at unitarity becomes topologically distinct from the equal mass system.« less

Experimental phase diagram of zero-bias conductance peaks in superconductor/semiconductor nanowire devices

PubMed Central

Chen, Jun; Yu, Peng; Stenger, John; Hocevar, Moïra; Car, Diana; Plissard, Sébastien R.; Bakkers, Erik P. A. M.; Stanescu, Tudor D.; Frolov, Sergey M.

2017-01-01

Topological superconductivity is an exotic state of matter characterized by spinless p-wave Cooper pairing of electrons and by Majorana zero modes at the edges. The first signature of topological superconductivity is a robust zero-bias peak in tunneling conductance. We perform tunneling experiments on semiconductor nanowires (InSb) coupled to superconductors (NbTiN) and establish the zero-bias peak phase in the space of gate voltage and external magnetic field. Our findings are consistent with calculations for a finite-length topological nanowire and provide means for Majorana manipulation as required for braiding and topological quantum bits. PMID:28913432

Research on signal processing of shock absorber test bench based on zero-phase filter

NASA Astrophysics Data System (ADS)

Wu, Yi; Ding, Guoqing

2017-10-01

The quality of force-displacement diagram is significant to help evaluate the performance of shock absorbers. Damping force sampling data is often interfered by Gauss white noise, 50Hz power interference and its harmonic wave during the process of testing; data de-noising has become the core problem of drawing true, accurate and real-time indicator diagram. The noise and interference can be filtered out through generic IIR or FIR low-pass filter, but addition phase lag of useful signal will be caused due to the inherent attribute of IIR and FIR filter. The paper uses FRR method to realize zero-phase digital filtering in a software way based on mutual cancellation of phase lag between the forward and reverse sequences after through the filter. High-frequency interference above 40Hz are filtered out completely and noise attenuation is more than -40dB, with no additional phase lag. The method is able to restore the true signal as far as possible. Theoretical simulation and practical test indicate high-frequency noises have been effectively inhibited in multiple typical speed cases, signal-to-noise ratio being greatly improved; the curve in indicator diagram has better smoothness and fidelity. The FRR algorithm has low computational complexity, fast running time, and can be easily transplanted in multiple platforms.

Magnetic field-temperature phase diagram of multiferroic [(CH3)2NH2] Mn (HCOO) 3

NASA Astrophysics Data System (ADS)

Clune, A. J.; Hughey, K. D.; Lee, C.; Abhyankar, N.; Ding, X.; Dalal, N. S.; Whangbo, M.-H.; Singleton, J.; Musfeldt, J. L.

2017-09-01

We combined pulsed field magnetization and first-principles spin-density calculations to reveal the magnetic field-temperature phase diagram and spin state character in multiferroic [(CH3)2NH2] Mn (HCOO) 3 . Despite similarities with the rare earth manganites, the phase diagram is analogous to other Mn-based quantum magnets with a 0.31 T spin flop, a 15.3 T transition to the fully polarized state, and short-range correlations that persist above the ordering temperature. The experimentally accessible saturation field opens the door to exploration of the high-field phase.

Expansion of the tetragonal magnetic phase with pressure in the iron arsenide superconductor Ba 1 - x K x Fe 2 As 2

DOE PAGES

Hassinger, Elena; Gredat, G.; Valade, F.; ...

2016-04-01

In the temperature-concentration phase diagram of most iron-based superconductors, antiferromagnetic order is gradually suppressed to zero at a critical point, and a dome of superconductivity forms around that point. The nature of the magnetic phase and its fluctuations is of fundamental importance for elucidating the pairing mechanism. In Ba 1–xK xFe 2As 2 and Ba 1–xNa xFe 2As 2, it has recently become clear that the usual stripelike magnetic phase, of orthorhombic symmetry, gives way to a second magnetic phase, of tetragonal symmetry, near the critical point, in the range from x = 0.24 to x = 0.28 for Bamore » 1–xK xFe 2As 2. In a prior study, an unidentified phase was discovered for x < 0.24 but under applied pressure, whose onset was detected as a sharp anomaly in the resistivity. Here we report measurements of the electrical resistivity of Ba 1–xK xFe 2As 2 under applied hydrostatic pressures up to 2.75 GPa, for x = 0.22, 0.24, and 0.28. The critical pressure above which the unidentified phase appears is seen to decrease with increasing x and vanish at x = 0.24, thereby linking the pressure-induced phase to the tetragonal magnetic phase observed at ambient pressure. In the temperature-concentration phase diagram of Ba 1–xK xFe 2As 2, we find that pressure greatly expands the tetragonal magnetic phase, while the stripelike phase shrinks. As a result, this reveals that pressure may be a powerful tuning parameter with which to explore the interplay between magnetism and superconductivity in this material.« less

Phase diagram for the Kuramoto model with van Hemmen interactions.

PubMed

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.

Fluctuation effects in blends of A + B homopolymers with AB diblock copolymer

NASA Astrophysics Data System (ADS)

Spencer, Russell K. W.; Matsen, Mark W.

2018-05-01

Field-theoretic simulations (FTSs) are performed on ternary blends of A- and B-type homopolymers of polymerization Nh and symmetric AB diblock copolymers of polymerization Nc. Unlike previous studies, our FTSs are conducted in three-dimensional space, with the help of two new semi-grand canonical ensembles. Motivated by the first experiment to discover bicontinuous microemulsion (BμE) in the polyethylene-polyethylene propylene system, we consider molecules of high molecular weight with size ratios of α ≡ Nh/Nc = 0.1, 0.2, and 0.4. Our focus is on the A + B coexistence between the two homopolymer-rich phases in the low-copolymer region of the phase diagram. The Scott line, at which the A + B phases mix to form a disordered melt with increasing temperature (or decreasing χ), is accurately determined using finite-size scaling techniques. We also examine how the copolymer affects the interface between the A + B phases, reducing the interfacial tension toward zero. Although comparisons with self-consistent field theory (SCFT) illustrate that fluctuation effects are relatively small, fluctuations do nevertheless produce the observed BμE that is absent in the SCFT phase diagram. Furthermore, we find evidence of three-phase A + B + BμE coexistence, which may have been missed in the original as well as subsequent experiments.

Magnetic Phase Diagram of α-RuCl3

NASA Astrophysics Data System (ADS)

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.

Sign phase transition in the problem of interfering directed paths

NASA Astrophysics Data System (ADS)

Baldwin, C. L.; Laumann, C. R.; Spivak, B.

2018-01-01

We investigate the statistical properties of interfering directed paths in disordered media. At long distance, the average sign of the sum over paths may tend to zero (sign disordered) or remain finite (sign ordered) depending on dimensionality and the concentration of negative scattering sites x . We show that in two dimensions the sign-ordered phase is unstable even for arbitrarily small x by identifying rare destabilizing events. In three dimensions, we present strong evidence that there is a sign phase transition at a finite xc>0 . These results have consequences for several different physical systems. In two-dimensional insulators at low temperature, the variable-range-hopping magnetoresistance is always negative, while in three dimensions, it changes sign at the point of the sign phase transition. We also show that in the sign-disordered regime a small magnetic field may enhance superconductivity in a random system of D -wave superconducting grains embedded in a metallic matrix. Finally, the existence of the sign phase transition in three dimensions implies new features in the spin-glass phase diagram at high temperature.

Perturbation theory of a superconducting 0 - π impurity quantum phase transition.

PubMed

Žonda, M; Pokorný, V; Janiš, V; Novotný, T

2015-03-06

A single-level quantum dot with Coulomb repulsion attached to two superconducting leads is studied via the perturbation expansion in the interaction strength. We use the Nambu formalism and the standard many-body diagrammatic representation of the impurity Green functions to formulate the Matsubara self-consistent perturbation expansion. We show that at zero temperature second order of the expansion in its spin-symmetric version yields a nearly perfect agreement with the numerically exact calculations for the position of the 0 - π phase boundary at which the Andreev bound states reach the Fermi energy as well as for the values of single-particle quantities in the 0-phase. We present results for phase diagrams, level occupation, induced local superconducting gap, Josephson current, and energy of the Andreev bound states with the precision surpassing any (semi)analytical approaches employed thus far.

Phase diagram for a two-dimensional, two-temperature, diffusive XY model.

PubMed

Reichl, Matthew D; Del Genio, Charo I; Bassler, Kevin E

2010-10-01

Using Monte Carlo simulations, we determine the phase diagram of a diffusive two-temperature conserved order parameter XY model. When the two temperatures are equal the system becomes the equilibrium XY model with the continuous Kosterlitz-Thouless (KT) vortex-antivortex unbinding phase transition. When the two temperatures are unequal the system is driven by an energy flow from the higher temperature heat-bath to the lower temperature one and reaches a far-from-equilibrium steady state. We show that the nonequilibrium phase diagram contains three phases: A homogenous disordered phase and two phases with long range, spin texture order. Two critical lines, representing continuous phase transitions from a homogenous disordered phase to two phases of long range order, meet at the equilibrium KT point. The shape of the nonequilibrium critical lines as they approach the KT point is described by a crossover exponent φ=2.52±0.05. Finally, we suggest that the transition between the two phases with long-range order is first-order, making the KT-point where all three phases meet a bicritical point.

Majorana Zero-Energy Mode and Fractal Structure in Fibonacci-Kitaev Chain

NASA Astrophysics Data System (ADS)

Ghadimi, Rasoul; Sugimoto, Takanori; Tohyama, Takami

2017-11-01

We theoretically study a Kitaev chain with a quasiperiodic potential, where the quasiperiodicity is introduced by a Fibonacci sequence. Based on an analysis of the Majorana zero-energy mode, we find the critical p-wave superconducting pairing potential separating a topological phase and a non-topological phase. The topological phase diagram with respect to Fibonacci potentials follow a self-similar fractal structure characterized by the box-counting dimension, which is an example of the interplay of fractal and topology like the Hofstadter's butterfly in quantum Hall insulators.

The phase diagram of solid hydrogen at high pressure: A challenge for first principles calculations

NASA Astrophysics Data System (ADS)

Azadi, Sam; Foulkes, Matthew

2015-03-01

We present comprehensive results for the high-pressure phase diagram of solid hydrogen. We focus on the energetically most favorable molecular and atomic crystal structures. To obtain the ground-state static enthalpy and phase diagram, we use semi-local and hybrid density functional theory (DFT) as well as diffusion quantum Monte Carlo (DMC) methods. The closure of the band gap with increasing pressure is investigated utilizing quasi-particle many-body calculations within the GW approximation. The dynamical phase diagram is calculated by adding proton zero-point energies (ZPE) to static enthalpies. Density functional perturbation theory is employed to calculate the proton ZPE and the infra-red and Raman spectra. Our results clearly demonstrate the failure of DFT-based methods to provide an accurate static phase diagram, especially when comparing insulating and metallic phases. Our dynamical phase diagram obtained using fully many-body DMC calculations shows that the molecular-to-atomic phase transition happens at the experimentally accessible pressure of 374 GPa. We claim that going beyond mean-field schemes to obtain derivatives of the total energy and optimize crystal structures at the many-body level is crucial. This work was supported by the UK engineering and physics science research council under Grant EP/I030190/1, and made use of computing facilities provided by HECTOR, and by the Imperial College London high performance computing centre.

Ab initio construction of magnetic phase diagrams in alloys: The case of Fe 1-xMn xPt

DOE PAGES

Pujari, B. S.; Larson, P.; Antropov, V. P.; ...

2015-07-28

A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. The application to the Fe 1–xMn xPt “magnetic chameleon” system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of themore » magnetic phase diagram is demonstrated.« less

Solid/liquid phase diagram of the ammonium sulfate/glutaric acid/water system.

PubMed

Beyer, Keith D; Pearson, Christian S; Henningfield, Drew S

2013-05-02

We have studied the low temperature phase diagram and water activities of the ammonium sulfate/glutaric acid/water system using differential scanning calorimetry, infrared spectroscopy of thin films, and a new technique: differential scanning calorimetry-video microscopy. Using these techniques, we have determined that there is a temperature-dependent kinetic effect to the dissolution of glutaric acid in aqueous solution. We have mapped the solid/liquid ternary phase diagram, determined the water activities based on the freezing point depression, and determined the ice/glutaric acid phase boundary as well as the ternary eutectic composition and temperature. We have also modified our glutaric acid/water binary phase diagram previously published based on these new results. We compare our results for the ternary system to the predictions of the Extended AIM Aerosol Thermodynamics Model (E-AIM), and find good agreement for the ice melting points in the ice primary phase field of this system; however, significant differences were found with respect to phase boundaries, concentration and temperature of the ternary eutectic, and glutaric acid dissolution.

On the stability of a quasicrystal and its crystalline approximant in a system of hard disks with a soft corona

NASA Astrophysics Data System (ADS)

Pattabhiraman, Harini; Gantapara, Anjan P.; Dijkstra, Marjolein

2015-10-01

Using computer simulations, we study the phase behavior of a model system of colloidal hard disks with a diameter σ and a soft corona of width 1.4σ. The particles interact with a hard core and a repulsive square-shoulder potential. We calculate the free energy of the random-tiling quasicrystal and its crystalline approximants using the Frenkel-Ladd method. We explicitly account for the configurational entropy associated with the number of distinct configurations of the random-tiling quasicrystal. We map out the phase diagram and find that the random tiling dodecagonal quasicrystal is stabilised by entropy at finite temperatures with respect to the crystalline approximants that we considered, and its stability region seems to extend to zero temperature as the energies of the defect-free quasicrystal and the crystalline approximants are equal within our statistical accuracy.

Investigation of the Magnetic Properties of Na0.7CoO2 Prepared by Electrochemical Reaction

NASA Astrophysics Data System (ADS)

Sassa, Y.; Umegaki, I.; Nozaki, H.; Forslund, O. K.; Delmas, C.; Orain, J.-C.; Amato, A.; Andreica, D.; Månsson, M.; Sugiyama, J.

We report a muon spin rotation and relaxation (μ+SR) study on Na0.7CoO2 powder samples, where the sodium (Na) has been intercalated via an electrochemical reaction inside a Na-ion battery. The zero field μ+SR measurement at T = 2 K shows a paramagnetic state for the as-grown sample whereas an antiferromagnetic (AF) ordered state is seen for the electrochemically cycled one. Furthermore, the temperature dependence of the muon-spin precession frequencies reveals a Néel transition temperature of TN = 22 K. The results demonstrate the importance of having high-quality homogenous samples, and put the existing NaxCoO2 magnetic phase diagram under debate.

The random field Blume-Capel model revisited

NASA Astrophysics Data System (ADS)

Santos, P. V.; da Costa, F. A.; de Araújo, J. M.

2018-04-01

We have revisited the mean-field treatment for the Blume-Capel model under the presence of a discrete random magnetic field as introduced by Kaufman and Kanner (1990). The magnetic field (H) versus temperature (T) phase diagrams for given values of the crystal field D were recovered in accordance to Kaufman and Kanner original work. However, our main goal in the present work was to investigate the distinct structures of the crystal field versus temperature phase diagrams as the random magnetic field is varied because similar models have presented reentrant phenomenon due to randomness. Following previous works we have classified the distinct phase diagrams according to five different topologies. The topological structure of the phase diagrams is maintained for both H - T and D - T cases. Although the phase diagrams exhibit a richness of multicritical phenomena we did not found any reentrant effect as have been seen in similar models.

Shear-induced crystallization of a dense rapid granular flow: hydrodynamics beyond the melting point.

PubMed

Khain, Evgeniy; Meerson, Baruch

2006-06-01

We investigate shear-induced crystallization in a very dense flow of monodisperse inelastic hard spheres. We consider a steady plane Couette flow under constant pressure and neglect gravity. We assume that the granular density is greater than the melting point of the equilibrium phase diagram of elastic hard spheres. We employ a Navier-Stokes hydrodynamics with constitutive relations all of which (except the shear viscosity) diverge at the crystal-packing density, while the shear viscosity diverges at a smaller density. The phase diagram of the steady flow is described by three parameters: an effective Mach number, a scaled energy loss parameter, and an integer number m: the number of half-oscillations in a mechanical analogy that appears in this problem. In a steady shear flow the viscous heating is balanced by energy dissipation via inelastic collisions. This balance can have different forms, producing either a uniform shear flow or a variety of more complicated, nonlinear density, velocity, and temperature profiles. In particular, the model predicts a variety of multilayer two-phase steady shear flows with sharp interphase boundaries. Such a flow may include a few zero-shear (solidlike) layers, each of which moving as a whole, separated by fluidlike regions. As we are dealing with a hard sphere model, the granulate is fluidized within the "solid" layers: the granular temperature is nonzero there, and there is energy flow through the boundaries of the solid layers. A linear stability analysis of the uniform steady shear flow is performed, and a plausible bifurcation diagram of the system, for a fixed m, is suggested. The problem of selection of m remains open.

Two-dimensional Anderson-Hubbard model in the DMFT + {Sigma} approximation

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

Kuchinskii, E. Z., E-mail: kuchinsk@iep.uran.ru; Kuleeva, N. A.; Nekrasov, I. A.

The density of states, the dynamic (optical) conductivity, and the phase diagram of the paramagnetic two-dimensional Anderson-Hubbard model with strong correlations and disorder are analyzed within the generalized dynamical mean field theory (DMFT + {Sigma} approximation). Strong correlations are accounted by the DMFT, while disorder is taken into account via the appropriate generalization of the self-consistent theory of localization. We consider the two-dimensional system with the rectangular 'bare' density of states (DOS). The DMFT effective single-impurity problem is solved by numerical renormalization group (NRG). The 'correlated metal,' Mott insulator, and correlated Anderson insulator phases are identified from the evolution ofmore » the density of states, optical conductivity, and localization length, demonstrating both Mott-Hubbard and Anderson metal-insulator transitions in two-dimensional systems of finite size, allowing us to construct the complete zero-temperature phase diagram of the paramagnetic Anderson-Hubbard model. The localization length in our approximation is practically independent of the strength of Hubbard correlations. But the divergence of the localization length in a finite-size two-dimensional system at small disorder signifies the existence of an effective Anderson transition.« less

Molecular Simulation of the Phase Diagram of Methane Hydrate: Free Energy Calculations, Direct Coexistence Method, and Hyperparallel Tempering.

PubMed

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.

c-T phase diagram and Landau free energies of (AgAu)55 nanoalloy via neural-network molecular dynamic simulations.

PubMed

Chiriki, Siva; Jindal, Shweta; Bulusu, Satya S

2017-10-21

For understanding the structure, dynamics, and thermal stability of (AgAu) 55 nanoalloys, knowledge of the composition-temperature (c-T) phase diagram is essential due to the explicit dependence of properties on composition and temperature. Experimentally, generating the phase diagrams is very challenging, and therefore theoretical insight is necessary. We use an artificial neural network potential for (AgAu) 55 nanoalloys. Predicted global minimum structures for pure gold and gold rich compositions are lower in energy compared to previous reports by density functional theory. The present work based on c-T phase diagram, surface area, surface charge, probability of isomers, and Landau free energies supports the enhancement of catalytic property of Ag-Au nanoalloys by incorporation of Ag up to 24% by composition in Au nanoparticles as found experimentally. The phase diagram shows that there is a coexistence temperature range of 70 K for Ag 28 Au 27 compared to all other compositions. We propose the power spectrum coefficients derived from spherical harmonics as an order parameter to calculate Landau free energies.

Holographic anisotropic background with confinement-deconfinement phase transition

NASA Astrophysics Data System (ADS)

Aref'eva, Irina; Rannu, Kristina

2018-05-01

We present new anisotropic black brane solutions in 5D Einstein-dilaton-two-Maxwell system. The anisotropic background is specified by an arbitrary dynamical exponent ν, a nontrivial warp factor, a non-zero dilaton field, a non-zero time component of the first Maxwell field and a non-zero longitudinal magnetic component of the second Maxwell field. The blackening function supports the Van der Waals-like phase transition between small and large black holes for a suitable first Maxwell field charge. The isotropic case corresponding to ν = 1 and zero magnetic field reproduces previously known solutions. We investigate the anisotropy influence on the thermodynamic properties of our background, in particular, on the small/large black holes phase transition diagram. We discuss applications of the model to the bottom-up holographic QCD. The RG flow interpolates between the UV section with two suppressed transversal coordinates and the IR section with the suppressed time and longitudinal coordinates due to anisotropic character of our solution. We study the temporal Wilson loops, extended in longitudinal and transversal directions, by calculating the minimal surfaces of the corresponding probing open string world-sheet in anisotropic backgrounds with various temperatures and chemical potentials. We find that dynamical wall locations depend on the orientation of the quark pairs, that gives a crossover transition line between confinement/deconfinement phases in the dual gauge theory. Instability of the background leads to the appearance of the critical points ( μ ϑ,b , T ϑ,b ) depending on the orientation ϑ of quark-antiquark pairs in respect to the heavy ions collision line.

Critical current density, vortex dynamics, and phase diagram of single-crystal FeSe

NASA Astrophysics Data System (ADS)

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.

Quantum Phase Transitions in the Bose Hubbard Model and in a Bose-Fermi Mixture

NASA Astrophysics Data System (ADS)

Duchon, Eric Nicholas

Ultracold atomic gases may be the ultimate quantum simulator. These isolated systems have the lowest temperatures in the observable universe, and their properties and interactions can be precisely and accurately tuned across a full spectrum of behaviors, from few-body physics to highly-correlated many-body effects. The ability to impose potentials on and tune interactions within ultracold gases to mimic complex systems mean they could become a theorist's playground. One of their great strengths, however, is also one of the largest obstacles to this dream: isolation. This thesis touches on both of these themes. First, methods to characterize phases and quantum critical points, and to construct finite temperature phase diagrams using experimentally accessible observables in the Bose Hubbard model are discussed. Then, the transition from a weakly to a strongly interacting Bose-Fermi mixture in the continuum is analyzed using zero temperature numerical techniques. Real materials can be emulated by ultracold atomic gases loaded into optical lattice potentials. We discuss the characteristics of a single boson species trapped in an optical lattice (described by the Bose Hubbard model) and the hallmarks of the quantum critical region that separates the superfluid and the Mott insulator ground states. We propose a method to map the quantum critical region using the single, experimentally accessible, local quantity R, the ratio of compressibility to local number fluctuations. The procedure to map a phase diagram with R is easily generalized to inhomogeneous systems and generic many-body Hamiltonians. We illustrate it here using quantum Monte Carlo simulations of the 2D Bose Hubbard model. Secondly, we investigate the transition from a degenerate Fermi gas weakly coupled to a Bose Einstein condensate to the strong coupling limit of composite boson-fermion molecules. We propose a variational wave function to investigate the ground state properties of such a Bose-Fermi mixture with equal population, as a function of increasing attraction between bosons and fermions. The variational wave function captures the weak and the strong coupling limits and at intermediate coupling we make two predictions using zero temperature quantum Monte Carlo methods: (I) a complete destruction of the atomic Fermi surface and emergence of a molecular Fermi sea that coexists with a remnant of the Bose-Einstein condensate, and (II) evidence for enhanced short-ranged fermion-fermion correlations mediated by bosons.

Weak phase stiffness and nature of the quantum critical point in underdoped cuprates

DOE PAGES

Yildirim, Yucel; Ku, Wei

2015-11-02

We demonstrate that the zero-temperature superconducting phase diagram of underdoped cuprates can be quantitatively understood in the strong binding limit, using only the experimental spectral function of the “normal” pseudogap phase without any free parameter. In the prototypical (La 1–xSr x) 2CuO 4, a kinetics-driven d-wave superconductivity is obtained above the critical doping δ c ~ 5.2%, below which complete loss of superfluidity results from local quantum fluctuation involving local p-wave pairs. Near the critical doping, an enormous mass enhancement of the local pairs is found responsible for the observed rapid decrease of phase stiffness. Lastly, a striking mass divergencemore » is predicted at δ c that dictates the occurrence of the observed quantum critical point and the abrupt suppression of the Nernst effects in the nearby region.« less

Updating the phase diagram of the archetypal frustrated magnet Gd3Ga5O12

NASA Astrophysics Data System (ADS)

Deen, P. P.; Florea, O.; Lhotel, E.; Jacobsen, H.

2015-01-01

The applied magnetic field and temperature phase diagram of the archetypal frustrated magnet, Gd3Ga5O12 , has been reinvestigated using single-crystal magnetometry and polarized neutron diffraction. The updated phase diagram is substantially more complicated than previously reported and can be understood in terms of competing interactions with loops of spins, trimers, and decagons, in addition to competition and interplay between antiferromagnetic, incommensurate, and ferromagnetic order. Several additional distinct phase boundaries are presented. The phase diagram centers around a multiphase convergence to a single point at 0.9 T and ˜0.35 K, below which, in temperature, a very narrow magnetically disordered region exists. These data illustrate the richness and diversity that arise from frustrated exchange on the three-dimensional hyperkagome lattice.

The topological pressure-temperature phase diagram of fluoxetine nitrate: monotropy unexpectedly turning into enantiotropy

NASA Astrophysics Data System (ADS)

Céolin, René; Rietveld, Ivo B.

2017-04-01

The phase behavior of pharmaceuticals is important for regulatory requirements and dosage form development. Racemic fluoxetine nitrate possesses two crystalline forms for which initial measurements indicated that they have a monotropic relationship with form I the only stable form. By constructing the topological pressure-temperature phase diagram, it has been shown that unexpectedly form II has a stable domain in the phase diagram and can be easily obtained by heating and grinding. The pressure necessary to obtain form II is only 11 MPa, which is much lower than most pressure used for tableting in the pharmaceutical industry.

Thermodynamics and structural transition of binary atomic Bose-Fermi mixtures in box or harmonic potentials: A path-integral study

NASA Astrophysics Data System (ADS)

Kim, Tom; Chien, Chih-Chun

2018-03-01

Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin statistics. The binary atomic mixtures can exhibit a structural transition from a mixture into phase separation as the boson-fermion interaction increases. By using a path-integral formalism to evaluate the grand partition function and the thermodynamic grand potential, we obtain the effective potential of binary Bose-Fermi mixtures. Thermodynamic quantities in a broad range of temperatures and interactions are also derived. The structural transition can be identified as a loop of the effective potential curve, and the volume fraction of phase separation can be determined by the lever rule. For 6Li-7Li and 6Li-41K mixtures, we present the phase diagrams of the mixtures in a box potential at zero and finite temperatures. Due to the flexible densities of atomic gases, the construction of phase separation is more complicated when compared to conventional liquid or solid mixtures where the individual densities are fixed. For harmonically trapped mixtures, we use the local density approximation to map out the finite-temperature density profiles and present typical trap structures, including the mixture, partially separated phases, and fully separated phases.

Quantum criticality of a spin-1 XY model with easy-plane single-ion anisotropy via a two-time Green function approach avoiding the Anderson-Callen decoupling

NASA Astrophysics Data System (ADS)

Mercaldo, M. T.; Rabuffo, I.; De Cesare, L.; Caramico D'Auria, A.

2016-04-01

In this work we study the quantum phase transition, the phase diagram and the quantum criticality induced by the easy-plane single-ion anisotropy in a d-dimensional quantum spin-1 XY model in absence of an external longitudinal magnetic field. We employ the two-time Green function method by avoiding the Anderson-Callen decoupling of spin operators at the same sites which is of doubtful accuracy. Following the original Devlin procedure we treat exactly the higher order single-site anisotropy Green functions and use Tyablikov-like decouplings for the exchange higher order ones. The related self-consistent equations appear suitable for an analysis of the thermodynamic properties at and around second order phase transition points. Remarkably, the equivalence between the microscopic spin model and the continuous O(2) -vector model with transverse-Ising model (TIM)-like dynamics, characterized by a dynamic critical exponent z=1, emerges at low temperatures close to the quantum critical point with the single-ion anisotropy parameter D as the non-thermal control parameter. The zero-temperature critic anisotropy parameter Dc is obtained for dimensionalities d > 1 as a function of the microscopic exchange coupling parameter and the related numerical data for different lattices are found to be in reasonable agreement with those obtained by means of alternative analytical and numerical methods. For d > 2, and in particular for d=3, we determine the finite-temperature critical line ending in the quantum critical point and the related TIM-like shift exponent, consistently with recent renormalization group predictions. The main crossover lines between different asymptotic regimes around the quantum critical point are also estimated providing a global phase diagram and a quantum criticality very similar to the conventional ones.

Benzocaine polymorphism: pressure-temperature phase diagram involving forms II and III.

PubMed

Gana, Inès; Barrio, Maria; Do, Bernard; Tamarit, Josep-Lluís; Céolin, René; Rietveld, Ivo B

2013-11-18

Understanding the phase behavior of an active pharmaceutical ingredient in a drug formulation is required to avoid the occurrence of sudden phase changes resulting in decrease of bioavailability in a marketed product. Benzocaine is known to possess three crystalline polymorphs, but their stability hierarchy has so far not been determined. A topological method and direct calorimetric measurements under pressure have been used to construct the topological pressure-temperature diagram of the phase relationships between the solid phases II and III, the liquid, and the vapor phase. In the process, the transition temperature between solid phases III and II and its enthalpy change have been determined. Solid phase II, which has the highest melting point, is the more stable phase under ambient conditions in this phase diagram. Surprisingly, solid phase I has not been observed during the study, even though the scarce literature data on its thermal behavior appear to indicate that it might be the most stable one of the three solid phases. Copyright © 2013 Elsevier B.V. All rights reserved.

Phase diagram of the LiNO3-NaNO3-NaCl-Sr(NO3)2 salt system

NASA Astrophysics Data System (ADS)

Rasulov, A. I.; Gasanaliev, A. M.; Mamedova, A. K.; Gamataeva, B. Yu.

2015-04-01

The phase diagram of the quaternary LiNO3-NaNO3-NaCl-Sr(NO3)2 system is studied by means of differential thermal analysis, and the compositions and crystallization temperatures of nonvariant equilibrium phases are revealed. The temperature dependence of conductivity in eutectic and peritectic salt compositions is investigated.

Study of liquid?liquid demixing from drug solution

NASA Astrophysics Data System (ADS)

Lafferrère, Laurent; Hoff, Christian; Veesler, Stéphane

2004-09-01

In pharmaceutical industry, a deep understanding of the phase diagram is required in design of crystallization processes. We have investigated the phase diagram of a pharmaceutical compound (C 35H 41Cl 2N 3O 2) in a mixture of ethanol/water. This phase diagram exhibits a solid-solid (polymorphism) and a liquid-liquid-phase separation (LLPS) as a function of temperature and drug substance concentration. This study focuses on the LLPS which is metastable with respect to the crystallization of the two polymorphs FI and FII of C 35H 41Cl 2N 3O 2 in an ethanol/water mixture. The LLPS is metastable towards the solubility curve on the whole solvent-solute concentrations and temperature range studied. The LLPS occurred within the metastable zone for crystallization. In our experiments the liquid-liquid-phase transition prevented the drug from crystallizing, while it changed the medium and the conditions of crystallization, which consequently affected the process. The coexistence curves for the liquid phases, also named TL-L boundary, and the spinodal line were measured for a ternary mixture of water-drug-ethanol at atmospheric pressure over a temperature range of 10-50°C. This temperature range corresponds to that used in the crystallization process. Static Light Scattering, HPLC measurements and Karl-Fischer titration were applied to investigate the drug-phase diagram. The isoplethe section of the phase diagram exhibits four regions: one homogeneous (one liquid) and three two-phases (two regions with one liquid+one solid and one region with two liquids), the two solids phases being two polymorphs.

Molybdenum-titanium phase diagram evaluated from ab initio calculations

NASA Astrophysics Data System (ADS)

Barzilai, Shmuel; Toher, Cormac; Curtarolo, Stefano; Levy, Ohad

2017-07-01

The design of next generation β -type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for surgical implant applications was established for Mo-Ti alloys. However, the thermodynamic properties of this binary system are not well known and two conflicting descriptions of the β -phase stability have been presented in the literature. In this study, we use ab initio calculations to investigate the Mo-Ti phase diagram. These calculations predict that the β phase is stable over a wide concentration range, in qualitative agreement with one of the reported phase diagrams. In addition, they predict stoichiometric compounds, stable at temperatures below 300 ∘C , which have not yet been detected by experiments. The resulting solvus, which defines the transition to the β -phase solid solution, therefore occurs at lower temperatures and is more complex than previously anticipated.

The Binary Temperature-Composition Phase Diagram

ERIC Educational Resources Information Center

Sanders, Philip C.; Reeves, James H.; Messina, Michael

2006-01-01

The equations for the liquid and gas lines in the binary temperature-composition phase diagram are derived by approximating that delta(H)[subscript vap] of the two liquids are equal. It is shown that within this approximation, the resulting equations are not too difficult to present in an undergraduate physical chemistry lecture.

Self-assembled structures of Gaussian nematic particles.

PubMed

Nikoubashman, Arash; Likos, Christos N

2010-03-17

We investigate the stable crystalline configurations of a nematic liquid crystal made of soft parallel ellipsoidal particles interacting via a repulsive, anisotropic Gaussian potential. For this purpose, we use genetic algorithms (GA) in order to predict all relevant and possible solid phase candidates into which this fluid can freeze. Subsequently we present and discuss the emerging novel structures and the resulting zero-temperature phase diagram of this system. The latter features a variety of crystalline arrangements, in which the elongated Gaussian particles in general do not align with any one of the high-symmetry crystallographic directions, a compromise arising from the interplay and competition between anisotropic repulsions and crystal ordering. Only at very strong degrees of elongation does a tendency of the Gaussian nematics to align with the longest axis of the elementary unit cell emerge.

A new phase of disordered phonons modelled by random matrices

NASA Astrophysics Data System (ADS)

Schmittner, Sebastian; Zirnbauer, Martin

2015-03-01

Starting from the clean harmonic crystal and not invoking two-level systems, we propose a model for phonons in a disordered solid. In this model the strength of mass and spring constant disorder can be increased separately. Both types of disorder are modelled by random matrices that couple the degrees of freedom locally. Treated in coherent potential approximation (CPA), the speed of sound decreases with increasing disorder until it reaches zero at finite disorder strength. There, a critical transition to a strong disorder phase occurs. In this novel phase, we find the density of states at zero energy in three dimensions to be finite, leading to a linear temperature dependence of the heat capacity, as observed experimentally for vitreous systems. For any disorder strength, our model is stable, i.e. masses and spring constants are positive, and there are no runaway dynamics. This is ensured by using appropriate probability distributions, inspired by Wishart ensembles, for the random matrices. The CPA self-consistency equations are derived in a very accessible way using planar diagrams. The talk focuses on the model and the results. The first author acknowledges financial support by the Deutsche Telekom Stiftung.

Pressure-temperature gelatinization phase diagram of starch: An in situ Fourier transform infrared study.

PubMed

Rubens, P; Heremans, K

2000-12-01

The gelatinization of rice starch is reported as a function of temperature and pressure from the changes in the ir spectrum. The diagram that is observed is reminiscent of those obtained for the denaturation of proteins and the phase separation observed from the cloud point for several water soluble synthetic polymers. It is proposed that the reentrant shape of the diagram for starch is not only due to hydrogen bonding but also to the imperfect packing of amylose and amylopectin chains in the starch granule. The influence of pressure and temperature on thermodynamic parameters leading to this diagram is discussed. Copyright 2000 John Wiley & Sons, Inc.

Effects of external mechanical loading on phase diagrams and dielectric properties in epitaxial ferroelectric thin films with anisotropic in-plane misfit strains

NASA Astrophysics Data System (ADS)

Qiu, J. H.; Jiang, Q.

2007-02-01

A phenomenological Landau-Devonshine theory is used to describe the effects of external mechanical loading on equilibrium polarization states and dielectric properties in epitaxial ferroelectric thin films grown on dissimilar orthorhombic substrates which induce anisotropic misfit strains in the film plane. The calculation focuses on single-domain perovskite BaTiO3 and PbTiO3 thin films on the assumption that um1=-um2. Compared with the phase diagrams without external loading, the characteristic features of "misfit strain-misfit strain" phase diagrams at room temperature are the presence of paraelectric phase and the strain-induced ferroelectric to paraelectric phase transition. Due to the external loading, the "misfit strain-stress" and "stress-temperature" phase diagrams also have drastic changes, especially for the vanishing of paraelectric phase in "misfit strain-stress" phase map and the appearance of possible ferroelectric phases. We also investigate the dielectric properties and the tunability of both BaTiO3 and PbTiO3 thin films. We find that the external stress dependence of phase diagrams and dielectric properties largely depends on strain anisotropy as well.

Shock wave experiments on gallium

NASA Astrophysics Data System (ADS)

Jensen, Brian; Branch, Brittany; Cherne, Frank

2017-06-01

Gallium exhibits a complex phase diagram with multiple solid phases, an anomalous melt boundary, and a low-temperature melt transition making it a suitable material for shock wave studies focused on multiphase properties including kinetics and strength. Apart from high-pressure shock wave data that exists for the liquid phase, there is a clear lack of data in the low-pressure regime where much of the complexity in the phase diagram exists. In this work, a series of shock wave experiments were performed to begin examining the low-pressure region of the phase diagram. Additional data on a gallium alloy, which remains liquid at room temperature, will be presented and compared to data available for pure gallium (LA-UR-17-21449).

The pressure-temperature phase diagram of pressure induced organic superconductors β-(BDA-TTP){2}MCl{4} (M = Ga, Fe)

NASA Astrophysics Data System (ADS)

Choi, E. S.; Graf, D.; Brooks, J. S.; Yamada, J.; Tokumoto, M.

2004-04-01

We investigate the pressure-temperature phase diagram of β -(BDA-TTP){2}MCl{4} (M=Ga, Fe), which shows a metal-insulator (MI) transition around 120 K at ambient pressure. By applying pressure, the insulating phase is suppressed. When the pressure is higher than 5.5 kbar, the superconducting phase appears in both salts with Tc ˜ 3 K for M=Ga and 2.2 K for M=Fe. We also observed Shubnikov-de Haas (SdH) oscillations at high magnetic field in both salts, where the SdH frequencies are found to be very similar each other. Key words. organic superconductor, pressure, phase diagram.

Existence, stability, and nonlinear dynamics of detached Bridgman growth states under zero gravity

NASA Astrophysics Data System (ADS)

Yeckel, Andrew; Derby, Jeffrey J.

2011-01-01

A thermocapillary model is used to study the existence, stability, and nonlinear dynamics of detached melt crystal growth in a vertical Bridgman system under zero gravity conditions. The model incorporates time-dependent heat, mass, and momentum transport, and accounts for temperature-dependent surface tension effects at the menisci bounding the melt. The positions of the menisci and phase-change boundary are computed to satisfy the conservation laws rigorously. A rich bifurcation structure in gap width versus pressure difference is uncovered, demarcating conditions under which growth with a stable gap is feasible. Thermal effects shift the bifurcation diagram to a slightly different pressure range, but do not alter its general structure. Necking and freeze-off are shown to be two different manifestations of the same instability mechanism. Supercooling of melt at the meniscus and low thermal gradients in the melt ahead of the crystal-melt-gas triple phase line, either of which may be destabilizing, are both observed under some conditions. The role of wetting and growth angles in dynamic shape stability is clarified.

Phase Diagram of the Ethylene Glycol-Dimethylsulfoxide System

NASA Astrophysics Data System (ADS)

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.

Concurrence of dynamical phase transitions at finite temperature in the fully connected transverse-field Ising model

NASA Astrophysics Data System (ADS)

Lang, Johannes; Frank, Bernhard; Halimeh, Jad C.

2018-05-01

We construct the finite-temperature dynamical phase diagram of the fully connected transverse-field Ising model from the vantage point of two disparate concepts of dynamical criticality. An analytical derivation of the classical dynamics and exact diagonalization simulations are used to study the dynamics after a quantum quench in the system prepared in a thermal equilibrium state. The different dynamical phases characterized by the type of nonanalyticities that emerge in an appropriately defined Loschmidt-echo return rate directly correspond to the dynamical phases determined by the spontaneous breaking of Z2 symmetry in the long-time steady state. The dynamical phase diagram is qualitatively different depending on whether the initial thermal state is ferromagnetic or paramagnetic. Whereas the former leads to a dynamical phase diagram that can be directly related to its equilibrium counterpart, the latter gives rise to a divergent dynamical critical temperature at vanishing final transverse-field strength.

Cu-Zn binary phase diagram and diffusion couples

NASA Technical Reports Server (NTRS)

Mccoy, Robert A.

1992-01-01

The objectives of this paper are to learn: (1) what information a binary phase diagram can yield; (2) how to construct and heat treat a simple diffusion couple; (3) how to prepare a metallographic sample; (4) how to operate a metallograph; (5) how to correlate phases found in the diffusion couple with phases predicted by the phase diagram; (6) how diffusion couples held at various temperatures could be used to construct a phase diagram; (7) the relation between the thickness of an intermetallic phase layer and the diffusion time; and (8) the effect of one species of atoms diffusing faster than another species in a diffusion couple.

Phase transition in nonuniform Josephson arrays: Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Lozovik, Yu. E.; Pomirchy, L. M.

1994-01-01

Disordered 2D system with Josephson interactions is considered. Disordered XY-model describes the granular films, Josephson arrays etc. Two types of disorder are analyzed: (1) randomly diluted system: Josephson coupling constants J ij are equal to J with probability p or zero (bond percolation problem); (2) coupling constants J ij are positive and distributed randomly and uniformly in some interval either including the vicinity of zero or apart from it. These systems are simulated by Monte Carlo method. Behaviour of potential energy, specific heat, phase correlation function and helicity modulus are analyzed. The phase diagram of the diluted system in T c-p plane is obtained.

Phase Diagram of HgTe -ZnTe Pseudobinary and Density, Heat Capacity, and Enthalphy of Mixing of Hg(sub 1-x)Zn(sub x)Te Pseudobinary Melts

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Sha, Yi-Gao; Mazuruk, K.; Lehoczky, S. L.

1996-01-01

In this article, the solidus temperatures of the Hg(sub 1-x) Zn(sub x)Te pseudobinary phase diagram for several compositions in the low x region were measured by differential thermal analysis and the HgTe-ZnTe pseudobinary phase diagram was constructed. The densities of two HgZnTe melts, x = 0.10 and 0.16, were determined by an in situ pycnometric technique in a transparent furnace over, respectively, 110 and 50 C ranges of temperature. The thermodynamic properties of the melts, such as the heat capacity and enthalpy of mixing, were calculated for temperatures between the liquidus and 1500 C by assuming an associated solution model for the liquid phase.

Mapping Isobaric Aging onto the Equilibrium Phase Diagram.

PubMed

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.

Topological Phase Transitions in Line-nodal Superconductors

NASA Astrophysics Data System (ADS)

Cho, Gil Young; Han, Sangeun; Moon, Eun-Gook

Fathoming interplay between symmetry and topology of many-electron wave-functions deepens our understanding in quantum nature of many particle systems. Topology often protects zero-energy excitation, and in a certain class, symmetry is intrinsically tied to the topological protection. Namely, unless symmetry is broken, topological nature is intact. We study one specific case of such class, symmetry-protected line-nodal superconductors in three spatial dimensions (3d). Mismatch between phase spaces of order parameter fluctuation and line-nodal fermion excitation induces an exotic universality class in a drastic contrast to one of the conventional ϕ4 theory in 3d. Hyper-scaling violation and relativistic dynamic scaling with unusually large quantum critical region are main characteristics, and their implication in experiments is discussed. For example, continuous phase transition out of line-nodal superconductors has a linear phase boundary in a temperature-tuning parameter phase-diagram. This work was supported by the Brain Korea 21 PLUS Project of Korea Government and KAIST start-up funding.

Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding

PubMed Central

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

Modelling Phase Transition Phenomena in Fluids

DTIC Science & Technology

2015-07-01

Sublimation line r @@I Triple point ? Vapourisation liner @@I Critical point -Fusion line Solid Liquid Gas Figure 1: Schematic of a phase diagram means that the...velocity field can be set zero, and only the balance of energy constitutes the Stefan model. In contrast to this the liquid - gas phase transitions...defined by requiring that the phase-transition line is crossed in a direction from solid to liquid or from liquid to gas (vapour) phases. The term T∗ δs is

Effect of platykurtic and leptokurtic distributions in the random-field Ising model: mean-field approach.

PubMed

Duarte Queirós, Sílvio M; Crokidakis, Nuno; Soares-Pinto, Diogo O

2009-07-01

The influence of the tail features of the local magnetic field probability density function (PDF) on the ferromagnetic Ising model is studied in the limit of infinite range interactions. Specifically, we assign a quenched random field whose value is in accordance with a generic distribution that bears platykurtic and leptokurtic distributions depending on a single parameter tau<3 to each site. For tau<5/3, such distributions, which are basically Student-t and r distribution extended for all plausible real degrees of freedom, present a finite standard deviation, if not the distribution has got the same asymptotic power-law behavior as a alpha-stable Lévy distribution with alpha=(3-tau)/(tau-1). For every value of tau, at specific temperature and width of the distribution, the system undergoes a continuous phase transition. Strikingly, we impart the emergence of an inflexion point in the temperature-PDF width phase diagrams for distributions broader than the Cauchy-Lorentz (tau=2) which is accompanied with a divergent free energy per spin (at zero temperature).

Topological phase diagrams and Majorana zero modes of the Kitaev ladder and tube

NASA Astrophysics Data System (ADS)

Wang, Yiming; Li, Zhidan; Han, Qiang

2018-04-01

Not Available Project supported by the National Natural Science Foundation of China (Grant No. 11274379), the Fundamental Research Funds for the Central Universities, and the Research Funds of Renmin University of China (Grant No. 14XNLQ07).

Intermittency and dynamical Lee-Yang zeros of open quantum systems.

PubMed

Hickey, James M; Flindt, Christian; Garrahan, Juan P

2014-12-01

We use high-order cumulants to investigate the Lee-Yang zeros of generating functions of dynamical observables in open quantum systems. At long times the generating functions take on a large-deviation form with singularities of the associated cumulant generating functions-or dynamical free energies-signifying phase transitions in the ensemble of dynamical trajectories. We consider a driven three-level system as well as the dissipative Ising model. Both systems exhibit dynamical intermittency in the statistics of quantum jumps. From the short-time behavior of the dynamical Lee-Yang zeros, we identify critical values of the counting field which we attribute to the observed intermittency and dynamical phase coexistence. Furthermore, for the dissipative Ising model we construct a trajectory phase diagram and estimate the value of the transverse field where the stationary state changes from being ferromagnetic (inactive) to paramagnetic (active).

Ab initio molecular dynamics study of high-pressure melting of beryllium oxide

PubMed Central

Li, Dafang; Zhang, Ping; Yan, Jun

2014-01-01

We investigate, through first-principles molecular dynamics simulations, the high-pressure melting of BeO in the range 0 ≤ p ≤ 100 GPa. The wurtzite (WZ), zinc blend (ZB), and rocksalt (RS) phases of BeO are considered. It is shown that below 40 GPa, the melting temperature for the WZ phase is higher than that for the ZB and RS phases. When the pressure is beyond 66 GPa, the melting temperature for the RS phase is the highest one, in consistent with the previously reported phase diagram calculated within the quasiharmonic approximation. We find that in the medium pressure range between 40 to 66 GPa, the ZB melting data are very close to those of RS, which results from the fact that the ZB structure first transforms to RS phase before melting. The ZB-RS-liquid phase transitions have been observed directly during the molecular dynamics runs and confirmed using the pair correlation functions analysis. In addition, we propose the melting curve of BeO in the form Tm = 2696.05 (1 + P/24.67)0.42, the zero-pressure value of 2696.05 K falling into the experimental data range of 2693 ~ 2853 K. PMID:24759594

Thermodynamics of phase formation in the quantum critical metal Sr3Ru2O7

PubMed Central

Rost, A. W.; Grigera, S. A.; Bruin, J. A. N.; Perry, R. S.; Tian, D.; Raghu, S.; Kivelson, Steven Allan; Mackenzie, A. P.

2011-01-01

The behavior of matter near zero temperature continuous phase transitions, or “quantum critical points” is a central topic of study in condensed matter physics. In fermionic systems, fundamental questions remain unanswered: the nature of the quantum critical regime is unclear because of the apparent breakdown of the concept of the quasiparticle, a cornerstone of existing theories of strongly interacting metals. Even less is known experimentally about the formation of ordered phases from such a quantum critical “soup.” Here, we report a study of the specific heat across the phase diagram of the model system Sr3Ru2O7, which features an anomalous phase whose transport properties are consistent with those of an electronic nematic. We show that this phase, which exists at low temperatures in a narrow range of magnetic fields, forms directly from a quantum critical state, and contains more entropy than mean-field calculations predict. Our results suggest that this extra entropy is due to remnant degrees of freedom from the highly entropic state above Tc. The associated quantum critical point, which is “concealed” by the nematic phase, separates two Fermi liquids, neither of which has an identifiable spontaneously broken symmetry, but which likely differ in the topology of their Fermi surfaces. PMID:21933961

The topological pressure-temperature phase diagram and crystal structures of the dimorphic system spiperone.

PubMed

Robert, B; Perrin, M-A; Coquerel, G; Céolin, R; Rietveld, I B

2016-03-01

The topological pressure-temperature phase diagram for the dimorphism of spiperone, a potent neuroleptic drug, has been constructed using literature data and improved crystal structures obtained with new crystallographic data from single-crystal X-ray diffraction at various temperatures. It is inferred that form II, which is the more dense form and exhibits the lower melting temperature, becomes the more stable phase under pressure. Under ambient conditions, form I is more stable. Copyright © 2015 Académie Nationale de Pharmacie. Published by Elsevier Masson SAS. All rights reserved.

Phase Coexistence in a Dynamic Phase Diagram.

PubMed

Gentile, Luigi; Coppola, Luigi; Balog, Sandor; Mortensen, Kell; Ranieri, Giuseppe A; Olsson, Ulf

2015-08-03

Metastability and phase coexistence are important concepts in colloidal science. Typically, the phase diagram of colloidal systems is considered at the equilibrium without the presence of an external field. However, several studies have reported phase transition under mechanical deformation. The reason behind phase coexistence under shear flow is not fully understood. Here, multilamellar vesicle (MLV)-to-sponge (L3 ) and MLV-to-Lα transitions upon increasing temperature are detected using flow small-angle neutron scattering techniques. Coexistence of Lα and MLV phases at 40 °C under shear flow is detected by using flow NMR spectroscopy. The unusual rheological behavior observed by studying the lamellar phase of a non-ionic surfactant is explained using (2) H NMR and diffusion flow NMR spectroscopy with the coexistence of planar lamellar-multilamellar vesicles. Moreover, a dynamic phase diagram over a wide range of temperatures is proposed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Phase relations in iron-rich systems and implications for the earth's core

NASA Technical Reports Server (NTRS)

Anderson, William W.; Svendsen, Bob; Ahrens, Thomas J.

1987-01-01

Recent experimental data concerning the properties of iron, iron sulfide, and iron oxide at high pressures are combined with theoretical arguments to constrain the probable behavior of the Fe-rich portions of the Fe-O and Fe-S phase diagrams. Phase diagrams are constructed for the Fe-S-O system at core pressures and temperatures. These properties are used to evaluate the current temperature distribution and composition of the core.

Polymorphism of paracetamol: relative stabilities of the monoclinic and orthorhombic phases inferred from topological pressure-temperature and temperature-volume phase diagrams.

PubMed

Espeau, Philippe; Céolin, René; Tamarit, Josep-Lluis; Perrin, Marc-Antoine; Gauchi, Jean-Pierre; Leveiller, Franck

2005-03-01

The thermodynamic relationships between the two known polymorphs of paracetamol have been investigated, and the subsequent pressure-temperature and temperature-volume phase diagrams were constructed using data from crystallographic and calorimetric measurements as a function of the temperature. Irrespective of temperature, monoclinic Form I and orthorhombic Form II are stable phases at ordinary and high pressures, respectively. The I and II phase regions in the pressure-temperature diagram are bordered by the I-II equilibrium curve, for which a negative slope (dp/dT approximately -0.3 MPa x K(-1)) was determined although it was not observed experimentally. This curve goes through the I-II-liquid triple point whose coordinates (p approximately 234 MPa, T approximately 505 K) correspond to the crossing point of the melting curves, for which dp/dT values of +3.75 MPa x K(-1) (I) and +3.14 MPa x K(-1) (II) were calculated from enthalpy and volume changes upon fusion. More generally, this case exemplifies how the stability hierarchy of polymorphs may be inferred from the difference in their sublimation curves, as topologically positioned with respect to each other, using the phase rule and simple inferences resorting to Gibbs equilibrium thermodynamics. Copyright 2004 Wiley-Liss, Inc. and the American Pharmacists Association.

Phase diagram of the Pr-Mn-O system in composition-temperature-oxygen pressure coordinates

NASA Astrophysics Data System (ADS)

Vedmid', L. B.; Yankin, A. M.; Fedorova, O. M.; Kozin, V. M.

2016-05-01

The phase relations in the Pr-Mn-O system were studied by the static method at lowered oxygen pressure in combination with thermal analysis and high-temperature X-ray diffraction. The equilibrium oxygen pressure in dissociation of PrMn2O5 and PrMnO3 was measured, and the thermodynamic characteristics of formation of these compounds from elements were calculated. The P- T- x phase diagram of the Pr-Mn-O system was constructed in the "composition-oxygen pressure-temperature" coordinates.

Diversity of charge orderings in correlated systems

NASA Astrophysics Data System (ADS)

Kapcia, Konrad Jerzy; Barański, Jan; Ptok, Andrzej

2017-10-01

The phenomenon associated with inhomogeneous distribution of electron density is known as a charge ordering. In this work, we study the zero-bandwidth limit of the extended Hubbard model, which can be considered as a simple effective model of charge ordered insulators. It consists of the on-site interaction U and the intersite density-density interactions W1 and W2 between nearest neighbors and next-nearest neighbors, respectively. We derived the exact ground state diagrams for different lattice dimensionalities and discuss effects of small finite temperatures in the limit of high dimensions. In particular, we estimated the critical interactions for which new ordered phases emerge (laminar or stripe and four-sublattice-type). Our analysis show that the ground state of the model is highly degenerated. One of the most intriguing finding is that the nonzero temperature removes these degenerations.

Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding.

PubMed

Tischer, Alexander; Auton, Matthew

2013-09-01

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 ΔH0 and ΔCP0 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. © 2013 The Protein Society.

Quantum simulation of thermally-driven phase transition and oxygen K-edge x-ray absorption of high-pressure ice

PubMed Central

Kang, Dongdong; Dai, Jiayu; Sun, Huayang; Hou, Yong; Yuan, Jianmin

2013-01-01

The structure and phase transition of high-pressure ice are of long-standing interest and challenge, and there is still a huge gap between theoretical and experimental understanding. The quantum nature of protons such as delocalization, quantum tunneling and zero-point motion is crucial to the comprehension of the properties of high-pressure ice. Here we investigated the temperature-induced phase transition and oxygen K-edge x-ray absorption spectra of ice VII, VIII and X using ab initio path-integral molecular dynamics simulations. The tremendous difference between experiments and the previous theoretical predictions is closed for the phase diagram of ice below 300 K at pressures up to 110 GPa. Proton tunneling assists the proton-ordered ice VIII to transform into proton-disordered ice VII where only thermal activated proton-transfer cannot occur. The oxygen K edge with its shift is sensitive to the order-disorder transition, and therefore can be applied to diagnose the dynamics of ice structures. PMID:24253589

Quantum percolation phase transition and magnetoelectric dipole glass in hexagonal ferrites

NASA Astrophysics Data System (ADS)

Rowley, S. E.; Vojta, T.; Jones, A. T.; Guo, W.; Oliveira, J.; Morrison, F. D.; Lindfield, N.; Baggio Saitovitch, E.; Watts, B. E.; Scott, J. F.

2017-07-01

Hexagonal ferrites not only have enormous commercial impact (£2 billion/year in sales) due to applications that include ultrahigh-density memories, credit-card stripes, magnetic bar codes, small motors, and low-loss microwave devices, they also have fascinating magnetic and ferroelectric quantum properties at low temperatures. Here we report the results of tuning the magnetic ordering temperature in PbF e12 -xG axO19 to zero by chemical substitution x . The phase transition boundary is found to vary as TN˜(1-x /xc ) 2 /3 with xc very close to the calculated spin percolation threshold, which we determine by Monte Carlo simulations, indicating that the zero-temperature phase transition is geometrically driven. We find that this produces a form of compositionally tuned, insulating, ferrimagnetic quantum criticality. Close to the zero-temperature phase transition, we observe the emergence of an electric dipole glass induced by magnetoelectric coupling. The strong frequency behavior of the glass freezing temperature Tm has a Vogel-Fulcher dependence with Tm finite, or suppressed below zero in the zero-frequency limit, depending on composition x . These quantum-mechanical properties, along with the multiplicity of low-lying modes near the zero-temperature phase transition, are likely to greatly extend applications of hexaferrites into the realm of quantum and cryogenic technologies.

Superfluid-Mott insulator transition of spin-1 bosons in an optical lattice

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

Tsuchiya, Shunji; Department of Physics, University of Toronto, Toronto, Ontario, M5S 1A7; Kurihara, Susumu

2004-10-01

We study the superfluid-Mott insulator (SF-MI) transition of spin-1 bosons interacting antiferromagnetically in an optical lattice. Starting from a Bose-Hubbard tight-binding model for spin-1 bosons, we obtain the zero-temperature phase diagram by a mean-field approximation. We find that the MI phase with an even number of atoms per site is a spin singlet state, while the MI phase with an odd number of atoms per site has spin 1 at each site in the limit of t=0, where t is the hopping matrix element. We also show that the superfluid phase is a polar state as in the case formore » a spin-1 Bose condensate in a harmonic trap. It is found that the MI phase is strongly stabilized against the SF-MI transition when the number of atoms per site is even, due to the formation of singlet pairs. We derive the effective spin Hamiltonian for the MI phase with one atom per site and briefly discuss the spin order in the MI phase.« less

The phase diagram and hardness of carbon nitrides

DOE PAGES

Dong, Huafeng; Oganov, Artem R.; Zhu, Qiang; ...

2015-05-06

Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C 3N 4 structure (P6-bar m2) is dynamically unstable, and we find themore » lowest-energy structure based on s-triazine unit and s-heptazine unit.« less

Engineering of many-body Majorana states in a topological insulator/s-wave superconductor heterostructure.

PubMed

Hung, Hsiang-Hsuan; Wu, Jiansheng; Sun, Kuei; Chiu, Ching-Kai

2017-06-14

We study a vortex chain in a thin film of a topological insulator with proximity-induced superconductivity-a promising platform to realize Majorana zero modes (MZMs)-by modeling it as a two-leg Majorana ladder. While each pair of MZMs hybridizes through vortex tunneling, we hereby show that MZMs can be stabilized on the ends of the ladder with the presence of tilted external magnetic field and four-Majorana interaction. Furthermore, a fruitful phase diagram is obtained by controlling the direction of magnetic field and the thickness of the sample. We reveal many-body Majorana states and interaction-induced topological phase transitions and also identify trivial-superconducting and commensurate/incommensurate charge-density-wave states in the phase diagram.

Evolution of structure and superconductivity in Ba(Ni 1 -xCox)2As2

NASA Astrophysics Data System (ADS)

Eckberg, Chris; Wang, Limin; Hodovanets, Halyna; Kim, Hyunsoo; Campbell, Daniel J.; Zavalij, Peter; Piccoli, Philip; Paglione, Johnpierre

2018-06-01

The effects of Co substitution on Ba (Ni1-xCox) 2As2 (0 ≤x ≤0.251 ) single crystals grown out of Pb flux are investigated via transport, magnetic, and thermodynamic measurements. BaNi2As2 exhibits a first-order tetragonal to triclinic structural phase transition at Ts=137 K upon cooling, and enters a superconducting phase below Tc=0.7 K. The structural phase transition is sensitive to cobalt content and is suppressed completely by x ≥0.133 . The superconducting critical temperature, Tc, increases continuously with x , reaching a maximum of Tc=2.3 K at x =0.083 and then decreases monotonically until superconductivity is no longer observable well into the tetragonal phase. In contrast to similar BaNi2As2 substitutional studies, which show an abrupt change in Tc at the triclinic-tetragonal boundary that extends far into the tetragonal phase, Ba (Ni1-xCox) 2As2 exhibits a domelike phase diagram centered around the zero-temperature tetragonal-triclinic boundary. Together with an anomalously large heat capacity jump Δ Ce/γ T ˜2.2 near optimal doping, the smooth evolution of Tc in the Ba (Ni1-xCox) 2As2 system suggests a mechanism for pairing enhancement other than phonon softening.

Equilibrium p-T Phase Diagram of Boron: Experimental Study and Thermodynamic Analysis

PubMed Central

Solozhenko, Vladimir L.; Kurakevych, Oleksandr O.

2013-01-01

Solid-state phase transformations and melting of high-purity crystalline boron have been in situ and ex situ studied at pressures to 20 GPa in the 1500–2500 K temperature range where diffusion processes become fast and lead to formation of thermodynamically stable phases. The equilibrium phase diagram of boron has been constructed based on thermodynamic analysis of experimental and literature data. The high-temperature part of the diagram contains p-T domains of thermodynamic stability of rhombohedral β-B106, orthorhombic γ-B28, pseudo-cubic (tetragonal) t'-B52, and liquid boron (L). The positions of two triple points have been experimentally estimated, i.e. β–t'–L at ~ 8.0 GPa and ~ 2490 K; and β–γ–t' at ~ 9.6 GPa and ~ 2230 K. Finally, the proposed phase diagram explains all thermodynamic aspects of boron allotropy and significantly improves our understanding of the fifth element. PMID:23912523

Fluctuation spectroscopy: From Rayleigh-Jeans waves to Abrikosov vortex clusters

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

Varlamov, A. A.; Galda, A.; Glatz, A.

Superconducting (SC) fluctuations, discovered in the late 1960s, have constituted an important research area in superconductivity as they are manifest in a variety of phenomena. Indeed, the underlying physics of SC fluctuations makes it possible to elucidate the fundamental properties of the superconducting state. The interest in SC fluctuation phenomena was further enhanced with the discovery of cuprate high-temperature superconductors (HTSs). In these materials, superconducting fluctuations appear over a wide range of temperatures due to the superconductors extremely short coherence lengths and low effective dimensionality of the electron systems. These strong fluctuations lead to anomalous properties of the normal statemore » in some HTS materials. Within the framework of the phenomenological Ginzburg-Landau theory, and more extensively in the diagrammatic microscopic approach based on BCS theory, SC fluctuations as well as other quantum contributions (weak localization, etc.) enabled a new way to investigate and characterize disordered electron systems, granular metals, Josephson structures, artificial superlattices, and others. The characteristic feature of SC fluctuations is its strong dependence on temperature and magnetic field in the vicinity of the superconducting phase transition. This dependence allows the separation of fluctuation effects from other contributions and provides information about the microscopic parameters of a material, in particular, the critical temperature and the zero-temperature critical magnetic field. As such, SC fluctuations are very sensitive to the relaxation processes that break phase coherence and can be used as a versatile characterization instrument for SCs: Fluctuation spectroscopy has emerged as a powerful tool for studying the properties of superconducting systems on a quantitative level. Here the physics of SC fluctuations is reviewed, commencing from a qualitative description of thermodynamic fluctuations close to the critical temperature and quantum fluctuations at zero temperature in the vicinity of the second critical field. The analysis of the latter allows us to present fluctuation formation as a fragmentation of the Abrikosov lattice. Finally, this review highlights a series of experimental findings followed by microscopic description and numerical analysis of the effects of fluctuations on numerous properties of superconductors in the entire phase diagram and beyond the superconducting phase.« less

Fluctuation spectroscopy: From Rayleigh-Jeans waves to Abrikosov vortex clusters

DOE PAGES

Varlamov, A. A.; Galda, A.; Glatz, A.

2018-03-27

Superconducting (SC) fluctuations, discovered in the late 1960s, have constituted an important research area in superconductivity as they are manifest in a variety of phenomena. Indeed, the underlying physics of SC fluctuations makes it possible to elucidate the fundamental properties of the superconducting state. The interest in SC fluctuation phenomena was further enhanced with the discovery of cuprate high-temperature superconductors (HTSs). In these materials, superconducting fluctuations appear over a wide range of temperatures due to the superconductors extremely short coherence lengths and low effective dimensionality of the electron systems. These strong fluctuations lead to anomalous properties of the normal statemore » in some HTS materials. Within the framework of the phenomenological Ginzburg-Landau theory, and more extensively in the diagrammatic microscopic approach based on BCS theory, SC fluctuations as well as other quantum contributions (weak localization, etc.) enabled a new way to investigate and characterize disordered electron systems, granular metals, Josephson structures, artificial superlattices, and others. The characteristic feature of SC fluctuations is its strong dependence on temperature and magnetic field in the vicinity of the superconducting phase transition. This dependence allows the separation of fluctuation effects from other contributions and provides information about the microscopic parameters of a material, in particular, the critical temperature and the zero-temperature critical magnetic field. As such, SC fluctuations are very sensitive to the relaxation processes that break phase coherence and can be used as a versatile characterization instrument for SCs: Fluctuation spectroscopy has emerged as a powerful tool for studying the properties of superconducting systems on a quantitative level. Here the physics of SC fluctuations is reviewed, commencing from a qualitative description of thermodynamic fluctuations close to the critical temperature and quantum fluctuations at zero temperature in the vicinity of the second critical field. The analysis of the latter allows us to present fluctuation formation as a fragmentation of the Abrikosov lattice. Finally, this review highlights a series of experimental findings followed by microscopic description and numerical analysis of the effects of fluctuations on numerous properties of superconductors in the entire phase diagram and beyond the superconducting phase.« less

Fluctuation spectroscopy: From Rayleigh-Jeans waves to Abrikosov vortex clusters

NASA Astrophysics Data System (ADS)

Varlamov, A. A.; Galda, A.; Glatz, A.

2018-01-01

Superconducting (SC) fluctuations, discovered in the late 1960s, have constituted an important research area in superconductivity as they are manifest in a variety of phenomena. Indeed, the underlying physics of SC fluctuations makes it possible to elucidate the fundamental properties of the superconducting state. The interest in SC fluctuation phenomena was further enhanced with the discovery of cuprate high-temperature superconductors (HTSs). In these materials, superconducting fluctuations appear over a wide range of temperatures due to the superconductors extremely short coherence lengths and low effective dimensionality of the electron systems. These strong fluctuations lead to anomalous properties of the normal state in some HTS materials. Within the framework of the phenomenological Ginzburg-Landau theory, and more extensively in the diagrammatic microscopic approach based on BCS theory, SC fluctuations as well as other quantum contributions (weak localization, etc.) enabled a new way to investigate and characterize disordered electron systems, granular metals, Josephson structures, artificial superlattices, and others. The characteristic feature of SC fluctuations is its strong dependence on temperature and magnetic field in the vicinity of the superconducting phase transition. This dependence allows the separation of fluctuation effects from other contributions and provides information about the microscopic parameters of a material, in particular, the critical temperature and the zero-temperature critical magnetic field. As such, SC fluctuations are very sensitive to the relaxation processes that break phase coherence and can be used as a versatile characterization instrument for SCs: Fluctuation spectroscopy has emerged as a powerful tool for studying the properties of superconducting systems on a quantitative level. Here the physics of SC fluctuations is reviewed, commencing from a qualitative description of thermodynamic fluctuations close to the critical temperature and quantum fluctuations at zero temperature in the vicinity of the second critical field. The analysis of the latter allows us to present fluctuation formation as a fragmentation of the Abrikosov lattice. This review highlights a series of experimental findings followed by microscopic description and numerical analysis of the effects of fluctuations on numerous properties of superconductors in the entire phase diagram and beyond the superconducting phase.

Influence of uniaxial single-ion anisotropy on the magnetic and thermal properties of Heisenberg antiferromagnets within unified molecular field theory

NASA Astrophysics Data System (ADS)

Johnston, David C.

2017-03-01

The influence of uniaxial single-ion anisotropy -D Sz2 on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT) [Phys. Rev. B 91, 064427 (2015), 10.1103/PhysRevB.91.064427], where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D >0 ) in applied field Hz=0 are calculated versus D and temperature T , including the ordered moment μ , the Néel temperature TN, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χ∥ and χ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μz(Hz,D ,T ) is found, and the critical field Hc(D ,T ) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties TN(D ) and μ (D ,T ) . The high-field μz(Hz,D ,T ) is determined, together with the associated spin-flop field HSF(D ,T ) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which Hz-T phase diagrams are constructed. For fJ=-1 and -0.75 , where fJ=θp J/TN J and θp J and TN J are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the Hz-T plane similar to previous results are obtained. However, for fJ=0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite Hz and T . Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ⊥(D ,T ) , the associated effective torque at low fields arising from the -D Sz2 term in the Hamiltonian, the high-field perpendicular magnetization μ⊥, and the perpendicular critical field Hc ⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D >0 , the TN(D ) and ordered moment μ (T ,D ) for collinear AFM ordering along the x axis with D <0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with -D Sz2 uniaxial anisotropy with either sign of D , Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.

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

Johnston, David C.

Here, the influence of uniaxial single-ion anisotropy –DS 2 z on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT), where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D>0) in applied field H z = 0 are calculated versus D and temperature T, including the ordered moment μ, the Néel temperature T N, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χmore » ∥ and χ ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μ z(H z,D,T) is found, and the critical field H c(D,T) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties T N(D) and μ(D,T). The high-field μ z(H z,D,T) is determined, together with the associated spin-flop field H SF(D,T) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which H z–T phase diagrams are constructed. For f J =–1 and –0.75, where f J = θ pJ/T NJ and θ pJ and T NJ are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the H z–T plane similar to previous results are obtained. However, for f J = 0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite H z and T. Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ ⊥(D,T), the associated effective torque at low fields arising from the –DS 2 z term in the Hamiltonian, the high-field perpendicular magnetization μ ⊥, and the perpendicular critical field H c⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D > 0, the T N(D) and ordered moment μ(T,D) for collinear AFM ordering along the x axis with D < 0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with –DS 2 z uniaxial anisotropy with either sign of D, Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.« less

Effect of crystal orientation on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films

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

Wu, Huaping, E-mail: wuhuaping@gmail.com, E-mail: hpwu@zjut.edu.cn; State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024; Ma, Xuefu

2016-01-15

The influence of crystal orientations on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films has been investigated using an expanded nonlinear thermodynamic theory. The calculations reveal that crystal orientation has significant influence on the phase stability and phase transitions in the misfit strain-temperature phase diagrams. In particular, the (110) orientation leads to a lower symmetry and more complicated phase transition than the (111) orientation in BaTiO{sub 3} films. The increase of compressive strain will dramatically enhance the Curie temperature T{sub C} of (110)-oriented BaTiO{sub 3} films, which matches well with previous experimental data. The polarizationmore » components experience a great change across the boundaries of different phases at room temperature in both (110)- and (111)-oriented films, which leads to the huge dielectric and piezoelectric responses. A good agreement is found between the present thermodynamics calculation and previous first-principles calculations. Our work provides an insight into how to use crystal orientation, epitaxial strain and temperature to tune the structure and properties of ferroelectrics.« less

Liquid part of the phase diagram and percolation line for two-dimensional Mercedes-Benz water.

PubMed

Urbic, T

2017-09-01

Monte Carlo simulations and Wertheim's thermodynamic perturbation theory (TPT) are used to predict the phase diagram and percolation curve for the simple two-dimensional Mercedes-Benz (MB) model of water. The MB model of water is quite popular for explaining water properties, but the phase diagram has not been reported till now. In the MB model, water molecules are modeled as two-dimensional Lennard-Jones disks, with three orientation-dependent hydrogen-bonding arms, arranged as in the MB logo. The liquid part of the phase space is explored using grand canonical Monte Carlo simulations and two versions of Wertheim's TPT for associative fluids, which have been used before to predict the properties of the simple MB model. We find that the theory reproduces well the physical properties of hot water but is less successful at capturing the more structured hydrogen bonding that occurs in cold water. In addition to reporting the phase diagram and percolation curve of the model, it is shown that the improved TPT predicts the phase diagram rather well, while the standard one predicts a phase transition at lower temperatures. For the percolation line, both versions have problems predicting the correct position of the line at high temperatures.

Liquid part of the phase diagram and percolation line for two-dimensional Mercedes-Benz water

NASA Astrophysics Data System (ADS)

Urbic, T.

2017-09-01

Monte Carlo simulations and Wertheim's thermodynamic perturbation theory (TPT) are used to predict the phase diagram and percolation curve for the simple two-dimensional Mercedes-Benz (MB) model of water. The MB model of water is quite popular for explaining water properties, but the phase diagram has not been reported till now. In the MB model, water molecules are modeled as two-dimensional Lennard-Jones disks, with three orientation-dependent hydrogen-bonding arms, arranged as in the MB logo. The liquid part of the phase space is explored using grand canonical Monte Carlo simulations and two versions of Wertheim's TPT for associative fluids, which have been used before to predict the properties of the simple MB model. We find that the theory reproduces well the physical properties of hot water but is less successful at capturing the more structured hydrogen bonding that occurs in cold water. In addition to reporting the phase diagram and percolation curve of the model, it is shown that the improved TPT predicts the phase diagram rather well, while the standard one predicts a phase transition at lower temperatures. For the percolation line, both versions have problems predicting the correct position of the line at high temperatures.

Phase diagram and equation of state of praseodymium at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Baer, Bruce J.; Cynn, Hyunchae; Iota, Valentin; Yoo, Choong-Shik; Shen, Guoyin

2003-04-01

The phase diagram for praseodymium (Pr) has been determined for pressures between 5 and 60 GPa and temperatures between 295 and 830 K using both in situ energy- and angle-dispersive x-ray diffraction with externally heated diamond-anvil cells. Mineral oil and argon were alternatively used as pressure media in order to compare conflicting results in the literature and to ensure the validity of mineral oil as an inert medium. Evidence for the presence of an, as yet, unidentified phase (denoted Pr-VI) above 675 K has been observed, whereas no compelling evidence has been observed for the existence of the recently reported monoclinic phase (Pr-V). The new constraints of the phase diagram, therefore, suggest that the phase transitions occur as Pr-I(dhcp)→Pr-II(fcc)→Pr-VI→Pr-IV(α-U) above approximately 700 K. Additionally, there is a Pr-III(distorted fcc), Pr-VI, and Pr-IV triple point at approximately 675 K and 23.8 GPa. Temperature-dependent equations of state have been determined, allowing the temperature-dependent volume collapse at the transition between Pr-III and Pr-IV to be calculated. We report a linear decrease of the volume collapse along the Pr-III to Pr-IV boundary with temperature, ΔV/V (%)=16.235-0.0156[T(K)]; the extrapolation indicates that the volume collapse should vanish well below the melting point. With the temperature-dependent equation of state data and new phase diagram we demonstrate that the volume collapse can be accounted for by a change in the multiplicity of Pr atoms as the f electrons go from localized to itinerant.

Hydration of dimethyldodecylamine-N-oxide: enthalpy and entropy driven processes.

PubMed

Kocherbitov, Vitaly; Söderman, Olle

2006-07-13

Dimethyldodecylamine-N-oxide (DDAO) has only one polar atom that is able to interact with water. Still, this surfactant shows very hydrophilic properties: in mixtures with water, it forms normal liquid crystalline phases and micelles. Moreover, there is data in the literature indicating that the hydration of this surfactant is driven by enthalpy while other studies show that hydration of surfactants and lipids typically is driven by entropy. Sorption calorimetry allows resolving enthalpic and entropic contributions to the free energy of hydration at constant temperature and thus directly determines the driving forces of hydration. The results of the present sorption calorimetric study show that the hydration of liquid crystalline phases of DDAO is driven by entropy, except for the hydration of the liquid crystalline lamellar phase which is co-driven by enthalpy. The exothermic heat effect of the hydration of the lamellar phase arises from formation of strong hydrogen bonds between DDAO and water. Another issue is the driving forces of the phase transitions caused by the hydration. The sorption calorimetric results show that the transitions from the lamellar to cubic and from the cubic to the hexagonal phase are driven by enthalpy. Transitions from solid phases to the liquid crystalline lamellar phase are entropically driven, while the formation of the monohydrate from the dry surfactant is driven by enthalpy. The driving forces of the transition from the hexagonal phase to the isotropic solution are close to zero. These sorption calorimetric results are in good agreement with the analysis of the binary phase diagram based on the van der Waals differential equation. The phase diagram of the DDAO-water system determined using DSC and sorption calorimetry is presented.

In-depth study of the H - T phase diagram of Sr 4 Ru 3 O 10 by magnetization experiments

DOE PAGES

Weickert, F.; Civale, L.; Maiorov, B.; ...

2017-09-28

Here, we present magnetization measurements on Sr4Ru3O10 as a function of temperature and magnetic field applied perpendicular to the magnetic easy c-axis inside the ferromagnetic phase. Peculiar metamagnetism evolves in Sr4Ru3O10 below the ferromagnetic transition TC as a double step in the magnetization at two critical fields Hc1 and Hc2. We map the H-T phase diagram with special focus on the temperature range 50 K ≤T≤TC. We find that the critical field Hc1(T) connects the field and temperature axes of the phase diagram, whereas the Hc2 boundary starts at 2.8 T for the lowest temperatures and ends in a criticalmore » endpoint at (1 T; 80 K). We also conclude from the temperature dependence of the ratio Hc1Hc2(T) that the double metamagnetic transition is an intrinsic effect of the material and it is not caused by sample stacking faults such as twinning or partial in-plane rotation between layers.« less

In-depth study of the H - T phase diagram of Sr4Ru3O10 by magnetization experiments

NASA Astrophysics Data System (ADS)

Weickert, F.; Civale, L.; Maiorov, B.; Jaime, M.; Salamon, M. B.; Carleschi, E.; Strydom, A. M.; Fittipaldi, R.; Granata, V.; Vecchione, A.

2018-05-01

We present magnetization measurements on Sr4Ru3O10 as a function of temperature and magnetic field applied perpendicular to the magnetic easy c-axis inside the ferromagnetic phase. Peculiar metamagnetism evolves in Sr4Ru3O10 below the ferromagnetic transition TC as a double step in the magnetization at two critical fields Hc1 and Hc2. We map the H - T phase diagram with special focus on the temperature range 50 K ≤ T ≤TC . We find that the critical field Hc1 (T) connects the field and temperature axes of the phase diagram, whereas the Hc2 boundary starts at 2.8 T for the lowest temperatures and ends in a critical endpoint at (1 T; 80 K). We conclude from the temperature dependence of the ratio Hc 1/Hc 2 (T) that the double metamagnetic transition is an intrinsic effect of the material and it is not caused by sample stacking faults such as twinning or partial in-plane rotation between layers.

Phase relationship in three-phase composites which include a void phase

NASA Technical Reports Server (NTRS)

Price, H. L.; Nelson, J. B.

1976-01-01

The paper shows the relationship among polymer, particles, and voids in a three-phase composite and how some of the properties of a composite may be changed by changing the proportions of the phases. The three-phase composite is an aggregate of microspheres bonded together with a small amount of polymer which may not form a continuous matrix. The void space (third phase) is obtained by limiting the amount of polymer which is mixed with the microspheres. A ternary phase diagram is used to show the proportional relationship among the three phases, with each apex representing a volume fraction of unity for a constituent while the side opposite the apex represents a volume fraction of zero for that constituent. The vertical dimension represents some composite property such as density or strength. The effect of composition on composite properties is shown by plotting them on a binary phase diagram which represents a perpendicular plane coincident with the 0.60 volume fraction microsphere line.

Quantum tricritical point in the temperature-pressure-magnetic field phase diagram of CeTiGe 3

DOE PAGES

Kaluarachchi, Udhara S.; Taufour, Valentin; Bud'ko, Sergey L.; ...

2018-01-22

We report the temperature-pressure-magnetic eld phase diagram of the ferromagnetic Kondolattice CeTiGe 3 determined by means of electrical resistivity measurements. Measurements up to ~5.8GPa reveal a rich phase diagram with multiple phase transitions. At ambient pressure, CeTiGe 3 orders ferromagnetically at T C =14 K. Application of pressure suppresses T C, but a pressure induced ferromagnetic quantum criticality is avoided by the appearance of two new successive transitions for p>4.1GPa that are probably antiferromagnetic in nature. These two transitions are suppressed under pressure, with the lower temperature phase being fully suppressed above 5.3GPa. The critical pressures for the presumed quantummore » phase transitions are p1≅4.1GPa and p2≅5.3GPa. Above 4.1GPa, application of magnetic eld shows a tricritical point evolving into a wing structure phase with a quantum tricritical point at 2.8T at 5.4GPa, where the rst order antiferromagneticferromagnetic transition changes into the second order antiferromagnetic-ferromagnetic transition.« less

Suppression of Baryon Diffusion and Transport in a Baryon Rich Strongly Coupled Quark-Gluon Plasma

NASA Astrophysics Data System (ADS)

Rougemont, Romulo; Noronha, Jorge; Noronha-Hostler, Jacquelyn

2015-11-01

Five dimensional black hole solutions that describe the QCD crossover transition seen in (2 +1 ) -flavor lattice QCD calculations at zero and nonzero baryon densities are used to obtain predictions for the baryon susceptibility, baryon conductivity, baryon diffusion constant, and thermal conductivity of the strongly coupled quark-gluon plasma in the range of temperatures 130 MeV ≤T ≤300 MeV and baryon chemical potentials 0 ≤μB≤400 MeV . Diffusive transport is predicted to be suppressed in this region of the QCD phase diagram, which is consistent with the existence of a critical end point at larger baryon densities. We also calculate the fourth-order baryon susceptibility at zero baryon chemical potential and find quantitative agreement with recent lattice results. The baryon transport coefficients computed in this Letter can be readily implemented in state-of-the-art hydrodynamic codes used to investigate the dense QGP currently produced at RHIC's low energy beam scan.

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

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.; Department of Earth- and Environmental Sciences, Ludwig Maximilians Universität, Munich 80333

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)more » 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.« less

Phase equilibrium modeling for high temperature metallization on GaAs solar cells

NASA Technical Reports Server (NTRS)

Chung, M. A.; Davison, J. E.; Smith, S. R.

1991-01-01

Recent trends in performance specifications and functional requirements have brought about the need for high temperature metallization technology to be developed for survivable DOD space systems and to enhance solar cell reliability. The temperature constitution phase diagrams of selected binary and ternary systems were reviewed to determine the temperature and type of phase transformation present in the alloy systems. Of paramount interest are the liquid-solid and solid-solid transformations. Data are being utilized to aid in the selection of electrical contact materials to gallium arsenide solar cells. Published data on the phase diagrams for binary systems is readily available. However, information for ternary systems is limited. A computer model is being developed which will enable the phase equilibrium predictions for ternary systems where experimental data is lacking.

Fermi surface reconstruction and multiple quantum phase transitions in the antiferromagnet CeRhIn5

PubMed Central

Jiao, Lin; Chen, Ye; Kohama, Yoshimitsu; Graf, David; Bauer, E. D.; Singleton, John; Zhu, Jian-Xin; Weng, Zongfa; Pang, Guiming; Shang, Tian; Zhang, Jinglei; Lee, Han-Oh; Park, Tuson; Jaime, Marcelo; Thompson, J. D.; Steglich, Frank; Si, Qimiao; Yuan, H. Q.

2015-01-01

Conventional, thermally driven continuous phase transitions are described by universal critical behavior that is independent of the specific microscopic details of a material. However, many current studies focus on materials that exhibit quantum-driven continuous phase transitions (quantum critical points, or QCPs) at absolute zero temperature. The classification of such QCPs and the question of whether they show universal behavior remain open issues. Here we report measurements of heat capacity and de Haas–van Alphen (dHvA) oscillations at low temperatures across a field-induced antiferromagnetic QCP (Bc0 ≈ 50 T) in the heavy-fermion metal CeRhIn5. A sharp, magnetic-field-induced change in Fermi surface is detected both in the dHvA effect and Hall resistivity at B0* ≈ 30 T, well inside the antiferromagnetic phase. Comparisons with band-structure calculations and properties of isostructural CeCoIn5 suggest that the Fermi-surface change at B0* is associated with a localized-to-itinerant transition of the Ce-4f electrons in CeRhIn5. Taken in conjunction with pressure experiments, our results demonstrate that at least two distinct classes of QCP are observable in CeRhIn5, a significant step toward the derivation of a universal phase diagram for QCPs. PMID:25561536

Universalities of thermodynamic signatures in topological phases

PubMed Central

Kempkes, S. N.; Quelle, A.; Smith, C. Morais

2016-01-01

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive contribution to the thermodynamic potential, and secondly because topological field theories involve non-local order parameters, and cannot be captured by the Ginzburg-Landau formalism. Recently, this challenge has been overcome: by using Hill thermodynamics to describe the Bernevig-Hughes-Zhang model in two dimensions, it was shown that at the topological phase transition the thermodynamic potential does not scale extensively due to boundary effects. Here, we extend this approach to different topological models in various dimensions (the Kitaev chain and Su-Schrieffer-Heeger model in one dimension, the Kane-Mele model in two dimensions and the Bernevig-Hughes-Zhang model in three dimensions) at zero temperature. Surprisingly, all models exhibit the same universal behavior in the order of the topological-phase transition, depending on the dimension. Moreover, we derive the topological phase diagram at finite temperature using this thermodynamic description, and show that it displays a good agreement with the one calculated from the Uhlmann phase. Our work reveals unexpected universalities and opens the path to a thermodynamic description of systems with a non-local order parameter. PMID:27929041

Universalities of thermodynamic signatures in topological phases.

PubMed

Kempkes, S N; Quelle, A; Smith, C Morais

2016-12-08

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive contribution to the thermodynamic potential, and secondly because topological field theories involve non-local order parameters, and cannot be captured by the Ginzburg-Landau formalism. Recently, this challenge has been overcome: by using Hill thermodynamics to describe the Bernevig-Hughes-Zhang model in two dimensions, it was shown that at the topological phase transition the thermodynamic potential does not scale extensively due to boundary effects. Here, we extend this approach to different topological models in various dimensions (the Kitaev chain and Su-Schrieffer-Heeger model in one dimension, the Kane-Mele model in two dimensions and the Bernevig-Hughes-Zhang model in three dimensions) at zero temperature. Surprisingly, all models exhibit the same universal behavior in the order of the topological-phase transition, depending on the dimension. Moreover, we derive the topological phase diagram at finite temperature using this thermodynamic description, and show that it displays a good agreement with the one calculated from the Uhlmann phase. Our work reveals unexpected universalities and opens the path to a thermodynamic description of systems with a non-local order parameter.

Evaluating the phase diagram of superconductors with asymmetric spin populations

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

Mannarelli, Massimo; Nardulli, Giuseppe; Ruggieri, Marco

2006-09-15

The phase diagram of a nonrelativistic fermionic system with imbalanced state populations interacting via a short-range S-wave attractive interaction is analyzed in the mean-field approximation. We determine the energetically favored state for different values of the mismatch between the two Fermi spheres in the weak- and strong-coupling regimes considering both homogeneous and nonhomogeneous superconductive states. We find that the homogeneous superconductive phase persists for values of the population imbalance that increase with increasing coupling strength. In the strong-coupling regime and for large population differences the energetically stable homogeneous phase is characterized by one gapless mode. We also find that themore » inhomogeneous superconductive phase characterized by the condensate {delta}(x){approx}{delta} exp(iq{center_dot}x) is energetically favored in a range of values of the chemical-potential mismatch that shrinks to zero in the strong-coupling regime.« less

Thin film phase diagram of iron nitrides grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

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.

Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams

NASA Astrophysics Data System (ADS)

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.

Diagrams for the Free Energy and Density Weight Factors of the Ising Models.

DTIC Science & Technology

1983-01-01

sum to zero . The associated R. A. Farrell, T. Morita, and P. H. E. Meijer, "Cluster Expan- also, "_ ratum: New Generating Functions and Results for the...given for the cubic lattices. We employ a theorem that states that a certain sum of diagrams is zero in order to obtain the density-dependent weight...these diagrams are given for the cubic lattices. We employ a theorem that states that a certain sum of diagrams is zero in order to obtain the density

Quantum criticality of one-dimensional multicomponent Fermi gas with strongly attractive interaction

NASA Astrophysics Data System (ADS)

He, Peng; Jiang, Yuzhu; Guan, Xiwen; He, Jinyu

2015-01-01

Quantum criticality of strongly attractive Fermi gas with SU(3) symmetry in one dimension is studied via the thermodynamic Bethe ansatz (TBA) equations. The phase transitions driven by the chemical potential μ , effective magnetic field H1, H2 (chemical potential biases) are analyzed at the quantum criticality. The phase diagram and critical fields are analytically determined by the TBA equations in the zero temperature limit. High accurate equations of state, scaling functions are also obtained analytically for the strong interacting gases. The dynamic exponent z=2 and correlation length exponent ν =1/2 read off the universal scaling form. It turns out that the quantum criticality of the three-component gases involves a sudden change of density of states of one cluster state, two or three cluster states. In general, this method can be adapted to deal with the quantum criticality of multicomponent Fermi gases with SU(N) symmetry.

Melting of Boltzmann particles in different 2D trapping potential

NASA Astrophysics Data System (ADS)

Bhattacharya, Dyuti; Filinov, Alexei; Ghosal, Amit; Bonitz, Michael

2015-03-01

We analyze the quantum melting of two dimensional Wigner solid in several confined geometries and compare them with corresponding thermal melting in a purely classical system. Our results show that the geometry play little role in deciding the crossover quantum parameter nX, as the effects from boundary is well screened by the quantum zero point motion. The unique phase diagram in the plane of thermal and quantum fluctuations determined from independent melting criteria separates out the Wigner molecule ``phase'' from the classical and quantum ``liquids''. An intriguing signature of weakening liquidity with increasing temperature T have been found in the extreme quantum regime (n). This crossover is associated with production of defects, just like in case of thermal melting, though the role of them in determining the mechanism of the crossover appears different. Our study will help comprehending melting in a variety of experimental realization of confined system - from quantum dots to complex plasma.

Thermoelastic behaviour of martensitic alloy in the vicinity of critical point in the stress-temperature phase diagram

NASA Astrophysics Data System (ADS)

L'vov, V. A.; Matsishin, N.; Glavatska, N.

2010-04-01

The theoretical phase diagram of the shape memory alloy, which exhibits the first-order martensitic phase transition of the cubic-tetragonal type, has been considered. The thermoelastic behaviour of the ultra-soft Ni-Mn-Ga alloy in the vicinity of the endpoint of the phase transitions line has been modelled. To this end, the strain-temperature and stress-strain dependencies have been computed with the account of the temperature dependence of the elastic modulus of the alloy. Two important features of thermoelastic behaviour of the alloy have been disclosed: (1) even in the case of complete stress-induced martensitic transformation (MT), the MT strain determined from the length of the plateaus at the stress-strain curves is smaller than the 'spontaneous' tetragonal distortion of the crystal lattice, which arises on cooling of the alloy and (2) the stress-strain loops may include the plateau-like segment even at temperatures above the critical temperature, which corresponds to the endpoint of the stress-strain phase diagram. These features render the observation of the endpoint of phase transitions line impossible with the help of the stress-strain tests and make preferable the direct structural studies of MTs in the stressed single-crystalline specimens.

Quantum oscillations in nodal line systems

NASA Astrophysics Data System (ADS)

Yang, Hui; Moessner, Roderich; Lim, Lih-King

2018-04-01

We study signatures of magnetic quantum oscillations in three-dimensional nodal line semimetals at zero temperature. The extended nature of the degenerate bands can result in a Fermi surface geometry with topological genus one, as well as a Fermi surface of electron and hole pockets encapsulating the nodal line. Moreover, the underlying two-band model to describe a nodal line is not unique, in that there are two classes of Hamiltonian with distinct band topology giving rise to the same Fermi-surface geometry. After identifying the extremal cyclotron orbits in various magnetic field directions, we study their concomitant Landau levels and resulting quantum oscillation signatures. By Landau-fan-diagram analyses, we extract the nontrivial π Berry phase signature for extremal orbits linking the nodal line.

Pressure-dependent ground states and fermiology in β- ( BDA-TTP ) 2 M Cl4 ( M=Fe,Ga )

NASA Astrophysics Data System (ADS)

Choi, E. S.; Graf, D.; Brooks, J. S.; Yamada, J.; Akutsu, H.; Kikuchi, K.; Tokumoto, M.

2004-07-01

We have investigated pressure- and magnetic-field-dependent electrical transport properties in the charge transfer salts β-(BDA-TTP)2MCl4(M=Fe,Ga) , both of which show a metal-insulator (MI) transition around 120K at ambient pressure. The zero field temperature-pressure phase diagrams of the two compounds are quite similar; the MI transition temperature decreases with pressure, and superconductivity is observed in both the magnetic and non-magnetic compounds above ˜4.5kbar . Likewise, Shubnikov-de Haas effect measurements show nearly identical Fermi surfaces. These similarities suggest that the magnetic interaction J between the conduction electrons and the magnetic moments in β-(BDA-TTP)2FeCl4 is small. Nevertheless, magnetoresistance measurements show remarkable differences and reveal that magnetic interactions with the conduction electrons are still effective in M=Fe compounds.

Phase diagram as a function of temperature and magnetic field for magnetic semiconductors

NASA Astrophysics Data System (ADS)

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.

Kinetics of Cr/Mo-rich precipitates formation for 25Cr-6.9Ni-3.8Mo-0.3N super duplex stainless steel

NASA Astrophysics Data System (ADS)

Byun, Sang-Ho; Kang, Namhyun; Lee, Tae-Ho; Ahn, Sang-Kon; Lee, Hae Woo; Chang, Woong-Seong; Cho, Kyung-Mox

2012-04-01

The amount and composition of Cr-rich (σ) and Mo-rich (χ) precipitates in super duplex stainless steels was analyzed. An isothermal heat treatment was conducted at temperatures ranging from 700 °C to 1000 °C for up to 10 days. A time-temperature transformation (TTT) diagram was constructed for the mixture of σ and χ phases. The mixture of the σ and χ phases exhibited the fastest rate of formation at approximately 900 °C. Minor phases, such as Cr2N, M23C6, and M7C3, were also detected using a transmission electron microscopy (TEM). Also, a continuous cooling transformation (CCT) diagram was constructed for the mixture of σ and χ phases using the Johnson-Mehl-Avrami equation. Compared with the known CCT diagram of the σ phase, this study revealed faster kinetics with an order of magnitude difference and a new CCT diagram was also developed for a mixture of σ and χ phases. The calculated fraction of σ and χ phases obtained at a cooling speed of 0.5 °C/s was in good agreement with the experimental data.

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

PubMed

Smeller, László

2015-01-01

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

Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

NASA Astrophysics Data System (ADS)

Loffreda, David

2006-05-01

Adsorption thermodynamics based on density functional theory (DFT) calculations are exposed for the interaction of several multifunctional molecules with Pt and Au(1 1 0)-(1 × 2) surfaces. The Gibbs free adsorption energy explicitly depends on the adsorption internal energy, which is derived from DFT adsorption energy, and the vibrational entropy change during the chemisorption process. Zero-point energy (ZPE) corrections have been systematically applied to the adsorption energy. Moreover the vibrational entropy change has been computed on the basis of DFT harmonic frequencies (gas and adsorbed phases, clean surfaces), which have been extended to all the adsorbate vibrations and the metallic surface phonons. The phase diagrams plotted in realistic conditions of temperature (from 100 to 400 K) and pressure (0.15 atm) show that the ZPE corrected adsorption energy is the main contribution. When strong chemisorption is considered on the Pt surface, the multifunctional molecules are adsorbed on the surface in the considered temperature range. In contrast for weak chemisorption on the Au surface, the thermodynamic results should be held cautiously. The systematic errors of the model (choice of the functional, configurational entropy and vibrational entropy) make difficult the prediction of the adsorption-desorption phase boundaries.

Phase diagram of a reentrant gel of patchy particles

NASA Astrophysics Data System (ADS)

Roldán-Vargas, Sándalo; Smallenburg, Frank; Kob, Walter; Sciortino, Francesco

2013-12-01

We study the phase diagram of a binary mixture of patchy particles which has been designed to form a reversible gel. For this we perform Monte Carlo and molecular dynamics simulations to investigate the thermodynamics of such a system and compare our numerical results with predictions based on the analytical parameter-free Wertheim theory. We explore a wide range of the temperature-density-composition space that defines the three-dimensional phase diagram of the system. As a result, we delimit the region of thermodynamic stability of the fluid. We find that for a large region of the phase diagram the Wertheim theory is able to give a quantitative description of the system. For higher densities, our simulations show that the system is crystallizing into a BCC structure. Finally, we study the relaxation dynamics of the system by means of the density and temperature dependences of the diffusion coefficient. We show that there exists a density range where the system passes reversibly from a gel to a fluid upon both heating and cooling, encountering neither demixing nor phase separation.

Computer-Generated Phase Diagrams for Binary Mixtures.

ERIC Educational Resources Information Center

Jolls, Kenneth R.; And Others

1983-01-01

Computer programs that generate projections of thermodynamic phase surfaces through computer graphics were used to produce diagrams representing properties of water and steam and the pressure-volume-temperature behavior of most of the common equations of state. The program, program options emphasizing thermodynamic features of interest, and…

High-pressure high-temperature phase diagram of organic crystal paracetamol

DOE PAGES

Smith, Spencer J.; Montgomery, Jeffrey M.; Vohra, Yogesh K.

2016-01-06

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. As a result, this new data is combined with previous ambientmore » temperature high-pressure Raman and X- ray diffraction data to create the first HPHT phase diagram of paracetamol.« less

High-pressure high-temperature phase diagram of organic crystal paracetamol

NASA Astrophysics Data System (ADS)

Smith, Spencer J.; Montgomery, Jeffrey M.; Vohra, Yogesh K.

2016-01-01

High-pressure high-temperature (HPHT) Raman spectroscopy studies have been performed on the organic crystal paracetamol in a diamond anvil cell utilizing boron-doped heating diamond anvil. Isobaric measurements were conducted at pressures up to 8.5 GPa and temperature up to 520 K in five different experiments. Solid state phase transitions from monoclinic Form I  →  orthorhombic Form II were observed at various pressures and temperatures as well as transitions from Form II  →  unknown Form IV. The melting temperature for paracetamol was observed to increase with increasing pressures to 8.5 GPa. This new data is combined with previous ambient temperature high-pressure Raman and x-ray diffraction data to create the first HPHT phase diagram of paracetamol.

Magnetic properties of Zn1-zMnzGa2Se4 alloy system in the temperature range from 2 to 300 K

NASA Astrophysics Data System (ADS)

Morocoima, M.; Quintero, M.; Quintero, E.; Bocaranda, P.; Ruiz, J.; Moreno, E.

2006-10-01

Measurements of low field static magnetic susceptibility and of magnetization with pulsed magnetic fields up to 32T have been made as a function of temperature on polycrystalline samples of the Zn1-zMnzGa2Se4 alloy system, which has a defect tetragonal chalcopyrite structure in the whole composition range. The resulting data have been used to give information on the magnetic spin-flop and magnetic saturation transitions, and details of the magnetic B-T phase diagrams were determined for the phases. The zero-field Néel temperatures TN and triple points, for the Zn1-zMnzGa2Se4 alloy system, have been found to be 8.1K and (7.8K, 2.2T) for z =1, 5.8K and (5.6K, 1.7T) for z =0.85, 4.5K and (4.35K, 1.0T) for z =0.075, and 3.9K and (3.85K, 0.5T) for z =0.7. The susceptibility χ(T ) curves for B =3 and 5T show magnetothermal effects below 4.5K.

Pressure–Temperature Phase Diagram Reveals Spin–Lattice Interactions in Co[N(CN) 2 ] 2

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

Musfeldt, J. L.; O’Neal, K. R.; Brinzari, T. V.

2017-04-07

Diamond anvil cell techniques, synchrotron-based infrared and Raman spectroscopies, and lattice dynamics calculations are combined with prior magnetic property work to reveal the pressure–temperature phase diagram of Co[N(CN)2]2. The second-order structural boundaries converge on key areas of activity involving the spin state exposing how the pressure-induced local lattice distortions trigger the ferromagnetic → antiferromagnetic transition in this quantum material.

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

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

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

2015-11-30

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

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe

NASA Astrophysics Data System (ADS)

Erhart, Paul; Sadigh, Babak

2013-07-01

Nanoprecipitates form during nucleation of multiphase equilibria in phase segregating multicomponent systems. In spite of their ubiquity, their size-dependent physical chemistry, in particular, at the boundary between phases with incompatible topologies, is still rather arcane. Here, we use extensive atomistic simulations to map out the size-temperature phase diagram of Cu nanoprecipitates in α-Fe. The growing precipitates undergo martensitic transformations from the body-centered cubic (bcc) phase to multiply twinned 9R structures. At high temperatures, the transitions exhibit strong first-order character and prominent hysteresis. Upon cooling, the discontinuities become less pronounced and the transitions occur at ever smaller cluster sizes. Below 300 K, the hysteresis vanishes while the transition remains discontinuous with a finite but diminishing latent heat. This unusual size-temperature phase diagram results from the entropy generated by the soft modes of the bcc-Cu phase, which are stabilized through confinement by the α-Fe lattice.

The partial substitution of copper with nickel oxide on the Structural and electrical properties of HgBa2 Ca2 Cu3xNix O8+δ superconducting compound

NASA Astrophysics Data System (ADS)

Jasim, K. A.; Mohammed, L. A.

2018-05-01

The present study the partial substitution of copper with nickel on of HgBa2Ca2Cu3xNix O8+δ superconducting compound where x=002040608. Samples were prepared by solid state reaction method with sintering temperature 850C0 for 24h. By using x-ray powder diffraction the structure of the samples were studied. The XRD analyses showed the structures of polycrystalline with tetragonal diagram with majority 1223 phase and the change of the nickel concentrations produce a change in lattice parameters of the lattice a b and c axis c/a density of mass ρm and volume fraction Vphase. Four probe apparatus was used to test the electrical resistivity to defined the critical temperature at zero resistivity Tc offset Optimum Tc offset was found from HgBa2Ca2Cu24Ni06O8+δ sample with transition temperature its equal to 137K.

Nuclear fuel alloys or mixtures and method of making thereof

DOEpatents

Mariani, Robert Dominick; Porter, Douglas Lloyd

2016-04-05

Nuclear fuel alloys or mixtures and methods of making nuclear fuel mixtures are provided. Pseudo-binary actinide-M fuel mixtures form alloys and exhibit: body-centered cubic solid phases at low temperatures; high solidus temperatures; and/or minimal or no reaction or inter-diffusion with steel and other cladding materials. Methods described herein through metallurgical and thermodynamics advancements guide the selection of amounts of fuel mixture components by use of phase diagrams. Weight percentages for components of a metallic additive to an actinide fuel are selected in a solid phase region of an isothermal phase diagram taken at a temperature below an upper temperature limit for the resulting fuel mixture in reactor use. Fuel mixtures include uranium-molybdenum-tungsten, uranium-molybdenum-tantalum, molybdenum-titanium-zirconium, and uranium-molybdenum-titanium systems.

Ground-state phases of the spin-1 J1-J2 Heisenberg antiferromagnet on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Li, P. H. Y.; Bishop, R. F.

2016-06-01

We study the zero-temperature quantum phase diagram of a spin-1 Heisenberg antiferromagnet on the honeycomb lattice with both nearest-neighbor exchange coupling J1>0 and frustrating next-nearest-neighbor coupling J2≡κ J1>0 , using the coupled cluster method implemented to high orders of approximation, and based on model states with different forms of classical magnetic order. For each we calculate directly in the bulk thermodynamic limit both ground-state low-energy parameters (including the energy per spin, magnetic order parameter, spin stiffness coefficient, and zero-field uniform transverse magnetic susceptibility) and their generalized susceptibilities to various forms of valence-bond crystalline (VBC) order, as well as the energy gap to the lowest-lying spin-triplet excitation. In the range 0 <κ <1 we find evidence for four distinct phases. Two of these are quasiclassical phases with antiferromagnetic long-range order, one with two-sublattice Néel order for κ <κc1=0.250(5 ) , and another with four-sublattice Néel-II order for κ >κc 2=0.340 (5 ) . Two different paramagnetic phases are found to exist in the intermediate region. Over the range κc1<κ<κci=0.305 (5 ) we find a gapless phase with no discernible magnetic order, which is a strong candidate for being a quantum spin liquid, while over the range κci<κ <κc 2 we find a gapped phase, which is most likely a lattice nematic with staggered dimer VBC order that breaks the lattice rotational symmetry.

High-pressure phase diagrams of liquid CO2 and N2

NASA Astrophysics Data System (ADS)

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.

Crystallization of carbon-oxygen mixtures in white dwarf stars.

PubMed

Horowitz, C J; Schneider, A S; Berry, D K

2010-06-11

We determine the phase diagram for dense carbon-oxygen mixtures in white dwarf (WD) star interiors using molecular dynamics simulations involving liquid and solid phases. Our phase diagram agrees well with predictions from Ogata et al. and from Medin and Cumming and gives lower melting temperatures than Segretain et al. Observations of WD crystallization in the globular cluster NGC 6397 by Winget et al. suggest that the melting temperature of WD cores is close to that for pure carbon. If this is true, our phase diagram implies that the central oxygen abundance in these stars is less than about 60%. This constraint, along with assumptions about convection in stellar evolution models, limits the effective S factor for the 12C(α,γ)16O reaction to S(300)≤170  keV b.

Anisotropic phase diagram of the rare-earth hyperkagome system Gd3Ga5O12 (GGG)

NASA Astrophysics Data System (ADS)

Quilliam, Jeffrey; Rousseau, Alexandre; Parent, Jean-Michel

An understanding of the low-temperature properties of the hyperkagome system Gd3Ga5O12 or GGG is a long-standing problem in the field of frustrated magnetism. The origins of spin liquid and exotic spin-glass phases in this material remain mysterious and even its precise magnetic phase diagram is still not firmly established. We have investigated the field-induced phase diagram of this material using the ultrasound velocity and attenuation technique at temperatures as low as 40 mK. Two different field orientations are tested, and give rise to significant quantitative and qualitative differences. Notably, two distinct field-induced antiferromagnetic phases are observed for field parallel to 110, consistent with recent results, whereas only one ordered phase is observed for a 100 orientation. The field dependence of the sound velocity and attenuation is also found to be anisotropic within the low-field spin liquid phase. Research supported by NSERC, FQRNT.

Orientation dependence of phase diagrams and physical properties in epitaxial Ba0.6Sr0.4TiO3 films

NASA Astrophysics Data System (ADS)

Qiu, J. H.; Zhao, T. X.; Chen, Z. H.; Yuan, N. Y.; Ding, J. N.

2018-04-01

Orientation dependence of phase diagrams and physical properties of Ba0.6Sr0.4TiO3 films are investigated by using a phenomenological Landau-Devonshire theory. New ferroelectric phases, such as the tetragonal a1 phase and the orthorhombic a2 c phase in (110) oriented film and the monoclinic MA phase in (111) oriented film, appear in the "misfit strain-temperature" phase diagrams as compared with (001) oriented film. Moreover, the phase diagrams of (110) and (111) oriented films are more complex than that of (001) oriented film due to the nonlinear coupling terms appeared in the thermodynamic potential. The dielectric and piezoelectric properties largely depend on the misfit strain and orientation. (111) oriented film has the better piezoelectric property than (110) oriented film. Furthermore, the compressive misfit strain is prone to induce the larger piezoelectric property than tensile misfit strain.

Consecutive magnetic phase diagram of UCoGe-URhGe-UIrGe system

NASA Astrophysics Data System (ADS)

Pospíšil, Jiří; Haga, Yoshinori; Miyake, Atsushi; Kambe, Shinsaku; Tateiwa, Naoyuki; Tokunaga, Yo; Honda, Fuminori; Nakamura, Ai; Homma, Yoshiya; Tokunaga, Masashi; Aoki, Dai; Yamamoto, Etsuji

2018-05-01

We prepared single crystals in UCo1-xRhxGe and UIr1-xRhxGe systems to establish a complex dU-U-T (dU-U is the shortest interatomic uranium distance and T is temperature) magnetic phase diagram. This recognized a characteristic maximum in magnetic susceptibility at temperature Tmax along the b axis as an important parameter. Three magnetically ordered regions can be distinguished within this scope; first a ferromagnetic region with Curie temperature

Bold Diagrammatic Monte Carlo Method Applied to Fermionized Frustrated Spins

NASA Astrophysics Data System (ADS)

Kulagin, S. A.; Prokof'ev, N.; Starykh, O. A.; Svistunov, B.; Varney, C. N.

2013-02-01

We demonstrate, by considering the triangular lattice spin-1/2 Heisenberg model, that Monte Carlo sampling of skeleton Feynman diagrams within the fermionization framework offers a universal first-principles tool for strongly correlated lattice quantum systems. We observe the fermionic sign blessing—cancellation of higher order diagrams leading to a finite convergence radius of the series. We calculate the magnetic susceptibility of the triangular-lattice quantum antiferromagnet in the correlated paramagnet regime and reveal a surprisingly accurate microscopic correspondence with its classical counterpart at all accessible temperatures. The extrapolation of the observed relation to zero temperature suggests the absence of the magnetic order in the ground state. We critically examine the implications of this unusual scenario.

Folding-unfolding transitions of Rv3221c on the pressure-temperature plane

NASA Astrophysics Data System (ADS)

Somkuti, Judit; Jain, Sriyans; Ramachandran, Srinivasan; ászló Smeller, L.

2013-06-01

Rv3221c is a biotin-binding protein found in Mycobacterium tuberculosis. It has been reported that an elevated temperature is needed for it to adopt a folded conformation. We determined the complete pressure-temperature phase diagram, and determined the thermodynamical parameters of the denaturation. The phase diagram follows well the Hawley theory. The secondary structure of the protein was found to contain predominantly beta sheet. The pressure unfolding was partially reversible, resulting in pressure-sensitive aggregates, besides the correctly refolded and biotin-bound fraction of proteins.

Construction of drug-polymer thermodynamic phase diagrams using Flory-Huggins interaction theory: identifying the relevance of temperature and drug weight fraction to phase separation within solid dispersions.

PubMed

Tian, Yiwei; Booth, Jonathan; Meehan, Elizabeth; Jones, David S; Li, Shu; Andrews, Gavin P

2013-01-07

Amorphous drug-polymer solid dispersions have the potential to enhance the dissolution performance and thus bioavailability of BCS class II drug compounds. The principle drawback of this approach is the limited physical stability of amorphous drug within the dispersion. Accurate determination of the solubility and miscibility of drug in the polymer matrix is the key to the successful design and development of such systems. In this paper, we propose a novel method, based on Flory-Huggins theory, to predict and compare the solubility and miscibility of drug in polymeric systems. The systems chosen for this study are (1) hydroxypropyl methylcellulose acetate succinate HF grade (HPMCAS-HF)-felodipine (FD) and (2) Soluplus (a graft copolymer of polyvinyl caprolactam-polyvinyl acetate-polyethylene glycol)-FD. Samples containing different drug compositions were mixed, ball milled, and then analyzed by differential scanning calorimetry (DSC). The value of the drug-polymer interaction parameter χ was calculated from the crystalline drug melting depression data and extrapolated to lower temperatures. The interaction parameter χ was also calculated at 25 °C for both systems using the van Krevelen solubility parameter method. The rank order of interaction parameters of the two systems obtained at this temperature was comparable. Diagrams of drug-polymer temperature-composition and free energy of mixing (ΔG(mix)) were constructed for both systems. The maximum crystalline drug solubility and amorphous drug miscibility may be predicted based on the phase diagrams. Hyper-DSC was used to assess the validity of constructed phase diagrams by annealing solid dispersions at specific drug loadings. Three different samples for each polymer were selected to represent different regions within the phase diagram.

Edge states and phase diagram for graphene under polarized light

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

Wang, Yi -Xiang; Li, Fuxiang

2016-03-22

In this paper, we investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with several different topological phases, is presented in the parameter space spanned by the driving frequency and light strength. We find that the high-Chern number behavior is very common in the driven system. While the one-photon resonance can create the chiral edge states in the π-gap, the two-photon resonance will induce the counter-propagating edge modes in the zero-energy gap. When the driving light strength is strong, themore » number and even the chirality of the edge states may change in the π-gap. The robustness of the edge states to disorder potential is also examined. We close by discussing the feasibility of experimental proposals.« less

On the bad metallicity and phase diagrams of Fe1+δX (X =Te, Se, S, solid solutions): an electrical resistivity study

NASA Astrophysics Data System (ADS)

El Massalami, M.; Deguchi, K.; Machida, T.; Takeya, H.; Takano, Y.

2014-12-01

Based on a systematic analysis of the thermal evolution of the resistivities of Fe-based chalcogenides Fe1+δTe1-xXx (X = Se, S), it is inferred that their often observed nonmetallic resistivities are related to a presence of two resistive channels: one is a high- temperature thermally-activated process while the other is a low-temperature log-in-T process. On lowering temperature, there are often two metal-to-nonmetall crossover events: one from the high-T thermally-activated nonmetallic regime into a metal-like phase and the other from the log-in-T regime into a second metal-like phase. Based on these events, together with the magnetic and superconducting transitions, a phase diagram is constructed for each series. We discuss the origin of both processes as well as the associated crossover events. We also discuss how these resistive processes are being influenced by pressure, intercalation, disorder, doping, or sample condition and, in turn, how these modifications are shaping the associated phase diagrams.

The phase diagram of ammonium nitrate.

PubMed

Chellappa, Raja S; Dattelbaum, Dana M; Velisavljevic, Nenad; Sheffield, Stephen

2012-08-14

The pressure-temperature (P-T) phase diagram of ammonium nitrate (AN) [NH(4)NO(3)] 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.

The phase diagram of ammonium nitrate

NASA Astrophysics Data System (ADS)

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.

Influence of classical anisotropy fields on the properties of Heisenberg antiferromagnets within unified molecular field theory

DOE PAGES

Johnston, David C.

2017-12-26

Here, a comprehensive study of the influence of classical anisotropy fields on the magnetic properties of Heisenberg antiferromagnets within unified molecular field theory versus temperature T, magnetic field H, and anisotropy field parameter h A1 is presented for systems comprised of identical crystallographically-equivalent local moments. The anisotropy field for collinear z-axis antiferromagnetic (AFM) ordering is constructed so that it is aligned in the direction of each ordered and/or field-induced thermal-average moment with a magnitude proportional to the moment, whereas that for XY anisotropy is defined to be in the direction of the projection of the moment onto the xy plane,more » again with a magnitude proportional to the moment. Properties studied include the zero-field Néel temperature T N, ordered moment, heat capacity, and anisotropic magnetic susceptibility of the AFM phase versus T with moments aligned either along the z axis or in the xy plane. Also determined are the high-field magnetization perpendicular to the axis or plane of collinear or planar noncollinear AFM ordering, the high-field magnetization along the z axis of a collinear z-axis AFM, spin-flop (SF), and paramagnetic (PM) phases, and the free energies of these phases versus T, H, and h A1. Phase diagrams at T=0 in the H z– h A1 plane and at T > 0 in the H z– T plane are constructed for spins S=1/2. For h A1=0, the SF phase is stable at low field and the PM phase at high field with no AFM phase present. As h A1 increases, the phase diagram contains the AFM, SF, and PM phases. Further increases in h A1 lead to the disappearance of the SF phase and the appearance of a tricritical point on the AFM-PM transition curve. Furthermore, applications of the theory to extract h A1 from experimental low-field magnetic susceptibility data and high-field magnetization versus field isotherms for single crystals of AFMs are discussed.« less

Influence of classical anisotropy fields on the properties of Heisenberg antiferromagnets within unified molecular field theory

NASA Astrophysics Data System (ADS)

Johnston, David C.

2017-12-01

A comprehensive study of the influence of classical anisotropy fields on the magnetic properties of Heisenberg antiferromagnets within unified molecular field theory versus temperature T , magnetic field H , and anisotropy field parameter hA 1 is presented for systems comprised of identical crystallographically-equivalent local moments. The anisotropy field for collinear z -axis antiferromagnetic (AFM) ordering is constructed so that it is aligned in the direction of each ordered and/or field-induced thermal-average moment with a magnitude proportional to the moment, whereas that for XY anisotropy is defined to be in the direction of the projection of the moment onto the x y plane, again with a magnitude proportional to the moment. Properties studied include the zero-field Néel temperature TN, ordered moment, heat capacity, and anisotropic magnetic susceptibility of the AFM phase versus T with moments aligned either along the z axis or in the x y plane. Also determined are the high-field magnetization perpendicular to the axis or plane of collinear or planar noncollinear AFM ordering, the high-field magnetization along the z axis of a collinear z -axis AFM, spin-flop (SF), and paramagnetic (PM) phases, and the free energies of these phases versus T ,H , and hA 1. Phase diagrams at T =0 in the Hz-hA 1 plane and at T >0 in the Hz-T plane are constructed for spins S =1 /2 . For hA 1=0 , the SF phase is stable at low field and the PM phase at high field with no AFM phase present. As hA 1 increases, the phase diagram contains the AFM, SF, and PM phases. Further increases in hA 1 lead to the disappearance of the SF phase and the appearance of a tricritical point on the AFM-PM transition curve. Applications of the theory to extract hA 1 from experimental low-field magnetic susceptibility data and high-field magnetization versus field isotherms for single crystals of AFMs are discussed.

Influence of classical anisotropy fields on the properties of Heisenberg antiferromagnets within unified molecular field theory

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

Johnston, David C.

Here, a comprehensive study of the influence of classical anisotropy fields on the magnetic properties of Heisenberg antiferromagnets within unified molecular field theory versus temperature T, magnetic field H, and anisotropy field parameter h A1 is presented for systems comprised of identical crystallographically-equivalent local moments. The anisotropy field for collinear z-axis antiferromagnetic (AFM) ordering is constructed so that it is aligned in the direction of each ordered and/or field-induced thermal-average moment with a magnitude proportional to the moment, whereas that for XY anisotropy is defined to be in the direction of the projection of the moment onto the xy plane,more » again with a magnitude proportional to the moment. Properties studied include the zero-field Néel temperature T N, ordered moment, heat capacity, and anisotropic magnetic susceptibility of the AFM phase versus T with moments aligned either along the z axis or in the xy plane. Also determined are the high-field magnetization perpendicular to the axis or plane of collinear or planar noncollinear AFM ordering, the high-field magnetization along the z axis of a collinear z-axis AFM, spin-flop (SF), and paramagnetic (PM) phases, and the free energies of these phases versus T, H, and h A1. Phase diagrams at T=0 in the H z– h A1 plane and at T > 0 in the H z– T plane are constructed for spins S=1/2. For h A1=0, the SF phase is stable at low field and the PM phase at high field with no AFM phase present. As h A1 increases, the phase diagram contains the AFM, SF, and PM phases. Further increases in h A1 lead to the disappearance of the SF phase and the appearance of a tricritical point on the AFM-PM transition curve. Furthermore, applications of the theory to extract h A1 from experimental low-field magnetic susceptibility data and high-field magnetization versus field isotherms for single crystals of AFMs are discussed.« less

Phase states and thermomorphologic, thermotropic, and magnetomorphologic properties of lyotropic mesophases: Sodium lauryl sulphate-water-1-decanol liquid-crystalline system

NASA Astrophysics Data System (ADS)

Özden, Pınar; Nesrullajev, Arif; Oktik, Şener

2010-12-01

Phase states in sodium lauryl sulphate-water-1-decanol lyotropic liquid-crystalline system have been investigated for different temperature ranges. The dependence of triangle phase diagram types, phase boundaries, and sequence of lyotropic mesophases vs temperature has been found. The thermomorphologic, thermotropic, and magnetomorphologic properties of hexagonal E, lamellar D, nematic-calamitic NC , nematic-discotic ND , and biaxial nematic Nbx mesophases have been studied in detail. Dynamics of transformations of magnetically induced textures has been investigated. Peculiarities of typical and magnetically induced textures have been investigated in detail. Triangle phase diagrams of sodium lauryl sulphate-water-1-decanol lyotropic liquid-crystalline system for different temperatures and typical and magnetically induced textures of E, D, NC , ND , and Nbx mesophases are presented.

High-pressure high-temperature phase diagram of gadolinium studied using a boron-doped heater anvil

NASA Astrophysics Data System (ADS)

Montgomery, J. M.; Samudrala, G. K.; Velisavljevic, N.; Vohra, Y. K.

2016-04-01

A boron-doped designer heater anvil is used in conjunction with powder x-ray diffraction to collect structural information on a sample of quasi-hydrostatically loaded gadolinium metal up to pressures above 8 GPa and 600 K. The heater anvil consists of a natural diamond anvil that has been surface modified with a homoepitaxially grown chemical-vapor-deposited layer of conducting boron-doped diamond, and is used as a DC heating element. Internally insulating both diamond anvils with sapphire support seats allows for heating and cooling of the high-pressure area on the order of a few tens of seconds. This device is then used to scan the phase diagram of the sample by oscillating the temperature while continuously increasing the externally applied pressure and collecting in situ time-resolved powder diffraction images. In the pressure-temperature range covered in this experiment, the gadolinium sample is observed in its hcp, αSm, and dhcp phases. Under this temperature cycling, the hcp → αSm transition proceeds in discontinuous steps at points along the expected phase boundary. From these measurements (representing only one hour of synchrotron x-ray collection time), a single-experiment equation of state and phase diagram of each phase of gadolinium is presented for the range of 0-10 GPa and 300-650 K.

Unique Pressure versus Temperature Phase Diagram for Antiferromagnets Eu2Ni3Ge5 and EuRhSi3

NASA Astrophysics Data System (ADS)

Nakashima, Miho; Amako, Yasushi; Matsubayashi, Kazuyuki; Uwatoko, Yoshiya; Nada, Masato; Sugiyama, Kiyohiro; Hagiwara, Masayuki; Haga, Yoshinori; Takeuchi, Tetsuya; Nakamura, Ai; Akamine, Hiromu; Tomori, Keisuke; Yara, Tomoyuki; Ashitomi, Yosuke; Hedo, Masato; Nakama, Takao; Ōnuki, Yoshichika

2017-03-01

We studied the magnetic properties of the antiferromagnets Eu2Ni3Ge5 and EuRhSi3 by measuring their electrical resistivity, specific heat, magnetic susceptibility, magnetization, and thermoelectric power, together with the electrical resistivities at high pressures of up to 15 GPa. These compounds have almost divalent Eu ions at ambient pressure and order antiferromagnetically with a successive change in the antiferromagnetic structure at TN = 19 K and T'N = 17 K in Eu2Ni3Ge5, and at TN = 49 K and T'N = 45 K in EuRhSi3. Magnetic field versus temperature (H-T) phase diagrams were constructed for both compounds from the magnetization measurements. The Néel temperature in Eu2Ni3Ge5 was found to increase up to 7 GPa but to decrease continuously with further increasing pressure, without the so-called valence transition. Under a high pressure of 15 GPa, Kondo-like behavior of the electrical resistivity was observed, suggesting the existence of the heavy-fermion state at low temperatures. A similar trend is likely to occur in EuRhSi3. The present P-T phase diagrams for both compounds are the first cases that are reminiscent of the phase diagram of EuCu2(SixGe1-x)2.

Kinetic Phase Diagrams of Ternary Al-Cu-Li System during Rapid Solidification: A Phase-Field Study

PubMed Central

Yang, Xiong; Zhang, Lijun; Sobolev, Sergey; Du, Yong

2018-01-01

Kinetic phase diagrams in technical alloys at different solidification velocities during rapid solidification are of great importance for guiding the novel alloy preparation, but are usually absent due to extreme difficulty in performing experimental measurements. In this paper, a phase-field model with finite interface dissipation was employed to construct kinetic phase diagrams in the ternary Al-Cu-Li system for the first time. The time-elimination relaxation scheme was utilized. The solute trapping phenomenon during rapid solidification could be nicely described by the phase-field simulation, and the results obtained from the experiment measurement and/or the theoretical model were also well reproduced. Based on the predicted kinetic phase diagrams, it was found that with the increase of interface moving velocity and/or temperature, the gap between the liquidus and solidus gradually reduces, which illustrates the effect of solute trapping and tendency of diffusionless solidification. PMID:29419753

Classical dimer model with anisotropic interactions on the square lattice

NASA Astrophysics Data System (ADS)

Otsuka, Hiromi

2009-07-01

We discuss phase transitions and the phase diagram of a classical dimer model with anisotropic interactions defined on a square lattice. For the attractive region, the perturbation of the orientational order parameter introduced by the anisotropy causes the Berezinskii-Kosterlitz-Thouless transitions from a dimer-liquid to columnar phases. According to the discussion by Nomura and Okamoto for a quantum-spin chain system [J. Phys. A 27, 5773 (1994)], we proffer criteria to determine transition points and also universal level-splitting conditions. Subsequently, we perform numerical diagonalization calculations of the nonsymmetric real transfer matrices up to linear dimension specified by L=20 and determine the global phase diagram. For the repulsive region, we find the boundary between the dimer-liquid and the strong repulsion phases. Based on the dispersion relation of the one-string motion, which exhibits a twofold “zero-energy flat band” in the strong repulsion limit, we give an intuitive account for the property of the strong repulsion phase.

Fast-scale non-linear distortion analysis of peak-current-controlled buck-boost inverters

NASA Astrophysics Data System (ADS)

Zhang, Hao; Dong, Shuai; Yi, Chuanzhi; Guan, Weimin

2018-02-01

This paper deals with fast-scale non-linear distortion behaviours including asymmetrical period-doubling bifurcation and zero-crossing distortion in peak-current-controlled buck-boost inverters. The underlying mechanisms of the fast-scale non-linear distortion behaviours in inverters are revealed. The folded bifurcation diagram is presented to analyse the asymmetrical phenomenon of fast-scale period-doubling bifurcation. In view of the effect of phase shift and current ripple, the analytical expressions for one pair of critical phase angles are derived by using the design-oriented geometrical current approach. It is shown that the phase shift between inductor current and capacitor voltage should be responsible for the zero-crossing distortion phenomenon. These results obtained here are useful to optimise the circuit design and improve the circuit performance.

The topological phase diagram of cimetidine: A case of overall monotropy.

PubMed

Céolin, R; Rietveld, I B

2017-03-01

Cimetidine is a histamine H 2 -receptor antagonist used against peptic ulcers. It is known to exhibit crystalline polymorphism. Forms A and D melt within 0.35 degrees from each other and the enthalpies of fusion are similar as well. The present paper demonstrates how to construct a pressure-temperature phase diagram with only calorimetric and volumetric data available. The phase diagram provides the stability domains and the phase equilibria for the phases A, D, the liquid and the vapor. Cimetidine is overall monotropic with form D the only stable solid phase. Copyright © 2016 Académie Nationale de Pharmacie. Published by Elsevier Masson SAS. All rights reserved.

Novel experimental design for high pressure-high temperature electrical resistance measurements in a "Paris-Edinburgh" large volume press.

PubMed

Matityahu, Shlomi; Emuna, Moran; Yahel, Eyal; Makov, Guy; Greenberg, Yaron

2015-04-01

We present a novel experimental design for high sensitivity measurements of the electrical resistance of samples at high pressures (0-6 GPa) and high temperatures (300-1000 K) in a "Paris-Edinburgh" type large volume press. Uniquely, the electrical measurements are carried out directly on a small sample, thus greatly increasing the sensitivity of the measurement. The sensitivity to even minor changes in electrical resistance can be used to clearly identify phase transitions in material samples. Electrical resistance measurements are relatively simple and rapid to execute and the efficacy of the present experimental design is demonstrated by measuring the electrical resistance of Pb, Sn, and Bi across a wide domain of temperature-pressure phase space and employing it to identify the loci of phase transitions. Based on these results, the phase diagrams of these elements are reconstructed to high accuracy and found to be in excellent agreement with previous studies. In particular, by mapping the locations of several well-studied reference points in the phase diagram of Sn and Bi, it is demonstrated that a standard calibration exists for the temperature and pressure, thus eliminating the need for direct or indirect temperature and pressure measurements. The present technique will allow simple and accurate mapping of phase diagrams under extreme conditions and may be of particular importance in advancing studies of liquid state anomalies.

Construction of continuous cooling transformation (CCT) diagram using Gleeble for coarse grained heat affected zone of SA106 grade B steel

NASA Astrophysics Data System (ADS)

Vimalan, G.; Muthupandi, V.; Ravichandran, G.

2018-05-01

A continuous cooling transformation diagram is constructed for simulated coarse grain heat affected zone (CGHAZ) of SA106 grade B carbon steel. Samples are heated to a peak temperature of 1200°C in the Gleeble thermo mechanical simulator and then cooled at different cooling rates varying from 0.1°C/s to 100°C/s. Microstructure of the specimens simulated at different cooling rates were characterised by optical microscopy and hardness was assessed by Vicker's hardness test and micro-hardness test. Transformation temperatures and the corresponding phase fields were identified from dilatometric curves and the same could be confirmed by correlating with the microstructures at room temperature. These data were used to construct the CCT diagram. Phase fields were found to have ferrite, pearlite, bainite and martensite or their combinations. With the help of this CCT diagram it is possible to predict the microstructure and hardness of coarse grain HAZ experiencing different cooling rates. The constructed CCT diagram becomes an important tool in evaluating the weldability of SA106 grade B carbon steel.

Phase diagram and transformations of iron pentacarbonyl to nm layered hematite and carbon-oxygen polymer under pressure

DOE PAGES

Ryu, Young Jay; Kim, Minseob; Yoo, Choong -Shik

2015-10-12

In this study, we present the phase diagram of Fe(CO) 5, consisting of three molecular polymorphs (phase I, II and III) and an extended polymeric phase that can be recovered at ambient condition. The phase diagram indicates a limited stability of Fe(CO) 5 within a pressure-temperature dome formed below the liquid- phase II- polymer triple point at 4.2 GPa and 580 K. The limited stability, in turn, signifies the temperature-induced weakening of Fe-CO back bonds, which eventually leads to the dissociation of Fe-CO at the onset of the polymerization of CO. The recovered polymer is a composite of novel nm-lamellarmore » layers of crystalline hematite Fe 2O 3 and amorphous carbon-oxygen polymers. These results, therefore, demonstrate the synthesis of carbon-oxygen polymer by compressing Fe(CO) 5, which advocates a novel synthetic route to develop atomistic composite materials by compressing organometallic compounds.« less

Magnetic phase diagram and multiferroicity of Ba 3 MnNb 2 O 9 : A spin - 5 2 triangular lattice antiferromagnet with weak easy-axis anisotropy

DOE PAGES

Lee, M.; Choi, E. S.; Huang, X.; ...

2014-12-01

Here we have performed magnetic, electric, thermal and neutron powder diffraction (NPD) experiments as well as density functional theory (DFT) calculations on Ba 3MnNb 2 O 9. All results suggest that Ba 3MnNb 2 O 9 is a spin-5/2 triangular lattice antiferromagnet (TLAF) with weak easy-axis anisotropy. At zero field, we observed a narrow two-step transition at T N1 = 3.4 K and T N2 = 3.0 K. The neutron diffraction measurement and the DFT calculation indicate a 120 spin structure in ab plane with out-of-plane canting at low temperatures. With increasing magnetic field, the 120 spin structure evolves intomore » up-up-down (uud) and oblique phases showing successive magnetic phase transitions, which fits well to the theoretical prediction for the 2D Heisenberg TLAF with classical spins. Ultimately, multiferroicity is observed when the spins are not collinear but suppressed in the uud and oblique phases.« less

Predicting the Fluid-Phase Behavior of Aqueous Solutions of ELP (VPGVG) Sequences Using SAFT-VR.

PubMed

Zhao, Binwu; Lindeboom, Tom; Benner, Steven; Jackson, George; Galindo, Amparo; Hall, Carol K

2017-10-24

The statistical associating fluid theory for potentials of variable range (SAFT-VR) is used to predict the fluid phase behavior of elastin-like polypeptide (ELP) sequences in aqueous solution with special focus on the loci of lower critical solution temperatures (LCSTs). A SAFT-VR model for these solutions is developed following a coarse-graining approach combining information from atomistic simulations and from previous SAFT models for previously reported relevant systems. Constant-pressure temperature-composition phase diagrams are determined for solutions of (VPGVG) n sequences + water with n = 1 to 300. The SAFT-VR equation of state lends itself to the straightforward calculation of phase boundaries so that complete fluid-phase equilibria can be calculated efficiently. A broad range of thermodynamic conditions of temperature and pressure are considered, and regions of vapor-liquid and liquid-liquid coexistence, including LCSTs, are found. The calculated phase boundaries at low concentrations match those measured experimentally. The temperature-composition phase diagrams of the aqueous ELP solutions at low pressure (0.1 MPa) are similar to those of types V and VI phase behavior in the classification of Scott and van Konynenburg. An analysis of the high-pressure phase behavior confirms, however, that a closed-loop liquid-liquid immiscibility region, separate from the gas-liquid envelope, is present for aqueous solutions of (VPGVG) 30 ; such a phase diagram is typical of type VI phase behavior. ELPs with shorter lengths exhibit both liquid-liquid and gas-liquid regions, both of which become less extensive as the chain length of the ELP is decreased. The strength of the hydrogen-bonding interaction is also found to affect the phase diagram of the (VPGVG) 30 system in that the liquid-liquid and gas-liquid regions expand as the hydrogen-bonding strength is decreased and shrink as it is increased. The LCSTs of the mixtures are seen to decrease as the ELP chain length is increased.

Influence of uniaxial single-ion anisotropy on the magnetic and thermal properties of Heisenberg antiferromagnets within unified molecular field theory

DOE PAGES

Johnston, David C.

2017-03-17

Here, the influence of uniaxial single-ion anisotropy –DS 2 z on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT), where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D>0) in applied field H z = 0 are calculated versus D and temperature T, including the ordered moment μ, the Néel temperature T N, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χmore » ∥ and χ ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μ z(H z,D,T) is found, and the critical field H c(D,T) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties T N(D) and μ(D,T). The high-field μ z(H z,D,T) is determined, together with the associated spin-flop field H SF(D,T) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which H z–T phase diagrams are constructed. For f J =–1 and –0.75, where f J = θ pJ/T NJ and θ pJ and T NJ are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the H z–T plane similar to previous results are obtained. However, for f J = 0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite H z and T. Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ ⊥(D,T), the associated effective torque at low fields arising from the –DS 2 z term in the Hamiltonian, the high-field perpendicular magnetization μ ⊥, and the perpendicular critical field H c⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D > 0, the T N(D) and ordered moment μ(T,D) for collinear AFM ordering along the x axis with D < 0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with –DS 2 z uniaxial anisotropy with either sign of D, Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.« less

Phase relations in the Fe-Ni-Cr-S system and the sulfidation of an austenitic stainless steel

NASA Technical Reports Server (NTRS)

Jacob, K. T.; Rao, D. B.; Nelson, H. G.

1977-01-01

The stability fields of various sulfide phases that form on Fe-Cr, Fe-Ni, Ni-Cr and Fe-Cr-Ni alloys were developed as a function of temperature and the partial pressure of sulfur. The calculated stability fields in the ternary system were displayed on plots of log P sub S sub 2 versus the conjugate extensive variable which provides a better framework for following the sulfidation of Fe-Cr-Ni alloys at high temperatures. Experimental and estimated thermodynamic data were used in developing the sulfur potential diagrams. Current models and correlations were employed to estimate the unknown thermodynamic behavior of solid solutions of sulfides and to supplement the incomplete phase diagram data of geophysical literature. These constructed stability field diagrams were in excellent agreement with the sulfide phases and compositions determined during a sulfidation experiment.

The Cu-Li-Sn Phase Diagram: Isopleths, Liquidus Projection and Reaction Scheme

PubMed Central

Flandorfer, Hans

2016-01-01

The Cu-Li-Sn phase diagram was constructed based on XRD and DTA data of 60 different alloy compositions. Eight ternary phases and 14 binary solid phases form 44 invariant ternary reactions, which are illustrated by a Scheil-Schulz reaction scheme and a liquidus projection. Phase equilibria as a function of concentration and temperature are shown along nine isopleths. This report together with an earlier publication of our group provides for the first time comprehensive investigations of phase equilibria and respective phase diagrams. Most of the phase equilibria could be established based on our experimental results. Only in the Li-rich part where many binary and ternary compounds are present estimations had to be done which are all indicated by dashed lines. A stable ternary miscibility gap could be found which was predicted by modelling the liquid ternary phase in a recent work. The phase diagrams are a crucial input for material databases and thermodynamic optimizations regarding new anode materials for high-power Li-ion batteries. PMID:27788175

Emergence of domains and nonlinear transport in the zero-resistance state.

PubMed

Dmitriev, I A; Khodas, M; Mirlin, A D; Polyakov, D G

2013-11-15

We study transport in the domain state, the so-called zero-resistance state, that emerges in a two-dimensional electron system in which the combined action of microwave radiation and magnetic field produces a negative absolute conductivity. We show that the voltage-biased system has a rich phase diagram in the system size and voltage plane, with second- and first-order transitions between the domain and homogeneous states for small and large voltages, respectively. We find the residual negative dissipative resistance in the stable domain state.

Frequency Preference Response to Oscillatory Inputs in Two-dimensional Neural Models: A Geometric Approach to Subthreshold Amplitude and Phase Resonance.

PubMed

Rotstein, Horacio G

2014-01-01

We investigate the dynamic mechanisms of generation of subthreshold and phase resonance in two-dimensional linear and linearized biophysical (conductance-based) models, and we extend our analysis to account for the effect of simple, but not necessarily weak, types of nonlinearities. Subthreshold resonance refers to the ability of neurons to exhibit a peak in their voltage amplitude response to oscillatory input currents at a preferred non-zero (resonant) frequency. Phase-resonance refers to the ability of neurons to exhibit a zero-phase (or zero-phase-shift) response to oscillatory input currents at a non-zero (phase-resonant) frequency. We adapt the classical phase-plane analysis approach to account for the dynamic effects of oscillatory inputs and develop a tool, the envelope-plane diagrams, that captures the role that conductances and time scales play in amplifying the voltage response at the resonant frequency band as compared to smaller and larger frequencies. We use envelope-plane diagrams in our analysis. We explain why the resonance phenomena do not necessarily arise from the presence of imaginary eigenvalues at rest, but rather they emerge from the interplay of the intrinsic and input time scales. We further explain why an increase in the time-scale separation causes an amplification of the voltage response in addition to shifting the resonant and phase-resonant frequencies. This is of fundamental importance for neural models since neurons typically exhibit a strong separation of time scales. We extend this approach to explain the effects of nonlinearities on both resonance and phase-resonance. We demonstrate that nonlinearities in the voltage equation cause amplifications of the voltage response and shifts in the resonant and phase-resonant frequencies that are not predicted by the corresponding linearized model. The differences between the nonlinear response and the linear prediction increase with increasing levels of the time scale separation between the voltage and the gating variable, and they almost disappear when both equations evolve at comparable rates. In contrast, voltage responses are almost insensitive to nonlinearities located in the gating variable equation. The method we develop provides a framework for the investigation of the preferred frequency responses in three-dimensional and nonlinear neuronal models as well as simple models of coupled neurons.

Ab initio-based approach to structural change of compound semiconductor surfaces during MBE growth

NASA Astrophysics Data System (ADS)

Ito, Tomonori; Akiyama, Toru; Nakamura, Kohji

2009-01-01

Phase diagrams of GaAs and GaN surfaces are systematically investigated by using our ab initio-based approach in conjunction with molecular beam epitaxy (MBE). The phase diagrams are obtained as a function of growth parameters such as temperature and beam equivalent pressure (BEP). The versatility of our approach is exemplified by the phase diagram calculations for GaAs(0 0 1) surfaces, where the stable phases and those phase boundaries are successfully determined as functions of temperature and As 2 and As 4 BEPs. The initial growth processes are clarified by the phase diagram calculations for GaAs(1 1 1)B-(2×2). The calculated results demonstrate that the As-trimer desorption on the GaAs(1 1 1)B-(2×2) with Ga adatoms occurs beyond 500-700 K while the desorption without Ga adatoms does beyond 800-1000 K. This self-surfactant effect induced by Ga adsorption crucially affects the initial growth of GaAs on the GaAs(1 1 1)B-(2×2). Furthermore, the phase diagram calculations for GaN(0 0 0 1) suggests that Ga adsorption or desorption during GaN MBE growth can easily change the pseudo-(1×1) to the (2×2)-Ga via newly found (1×1) and vice versa. On the basis of this finding, the possibility of ghost island formation during MBE growth is discussed.

Competing exchanges and spin-phonon coupling in Eu(1-x)R(x)MnO3 (R=Y, Lu).

PubMed

Mota, D A; Barcelay, Y Romaguera; Tavares, P B; Chaves, M R; Almeida, A; Oliveira, J; Ferreira, W S; Moreira, J Agostinho

2013-06-12

This work is focused on the phase diagrams and physical properties of Y-doped and Lu-doped EuMnO3. The differences in the corresponding phase boundaries in the (x,T) phase diagram could be overcome by considering a scaling of the Y(3+) and Lu(3+) concentrations to the tolerance factor. This outcome evidences that the tolerance factor is in fact a more reliable representative of the lattice deformation induced by doping. The normalization of the phase boundaries using the tolerance factor corroborates previous theoretical outcomes regarding the key role of competitive FM and AFM exchanges in determining the phase diagrams of manganite perovskites. However, significant differences in the nature and number of phases at low temperatures and concentrations could not be explained by just considering the normalization to the tolerance factor. The vertical phase boundary observed just for Lu-doped EuMnO3, close to 10% Lu, is understood by considering a low temperature Peierls-type spin-phonon coupling, which stabilizes the AFM-4 phase in Lu-doped EuMnO3.

Size-dependent phase diagrams of metallic alloys: A Monte Carlo simulation study on order–disorder transitions in Pt–Rh nanoparticles

PubMed Central

Stahl, Christian; Albe, Karsten

2012-01-01

Summary Nanoparticles of Pt–Rh were studied by means of lattice-based Monte Carlo simulations with respect to the stability of ordered D022- and 40-phases as a function of particle size and composition. By thermodynamic integration in the semi-grand canonical ensemble, phase diagrams for particles with a diameter of 7.8 nm, 4.3 nm and 3.1 nm were obtained. Size-dependent trends such as the lowering of the critical ordering temperature, the broadening of the compositional stability range of the ordered phases, and the narrowing of the two-phase regions were observed and discussed in the context of complete size-dependent nanoparticle phase diagrams. In addition, an ordered surface phase emerges at low temperatures and low platinum concentration. A decrease of platinum surface segregation with increasing global platinum concentration was observed, when a second, ordered phase is formed inside the core of the particle. The order–disorder transitions were analyzed in terms of the Warren–Cowley short-range order parameters. Concentration-averaged short-range order parameters were used to remove the surface segregation bias of the conventional short-range order parameters. Using this procedure, it was shown that the short-range order in the particles at high temperatures is bulk-like. PMID:22428091

Exponential nonlinear electrodynamics and backreaction effects on holographic superconductor in the Lifshitz black hole background

NASA Astrophysics Data System (ADS)

Sherkatghanad, Z.; Mirza, B.; Lalehgani Dezaki, F.

We analytically describe the properties of the s-wave holographic superconductor with the exponential nonlinear electrodynamics in the Lifshitz black hole background in four-dimensions. Employing an assumption the scalar and gauge fields backreact on the background geometry, we calculate the critical temperature as well as the condensation operator. Based on Sturm-Liouville method, we show that the critical temperature decreases with increasing exponential nonlinear electrodynamics and Lifshitz dynamical exponent, z, indicating that condensation becomes difficult. Also we find that the effects of backreaction has a more important role on the critical temperature and condensation operator in small values of Lifshitz dynamical exponent, while z is around one. In addition, the properties of the upper critical magnetic field in Lifshitz black hole background using Sturm-Liouville approach is investigated to describe the phase diagram of the corresponding holographic superconductor in the probe limit. We observe that the critical magnetic field decreases with increasing Lifshitz dynamical exponent, z, and it goes to zero at critical temperature, independent of the Lifshitz dynamical exponent, z.

Landau-Lifshitz-Bloch equation for exchange-coupled grains

NASA Astrophysics Data System (ADS)

Vogler, Christoph; Abert, Claas; Bruckner, Florian; Suess, Dieter

2014-12-01

Heat-assisted recording is a promising technique to further increase the storage density in hard disks. Multilayer recording grains with graded Curie temperature is discussed to further assist the write process. Describing the correct magnetization dynamics of these grains, from room temperature to far above the Curie point, during a write process is required for the calculation of bit error rates. We present a coarse-grained approach based on the Landau-Lifshitz-Bloch (LLB) equation to model exchange-coupled grains with low computational effort. The required temperature-dependent material properties such as the zero-field equilibrium magnetization as well as the parallel and normal susceptibilities are obtained by atomistic Landau-Lifshitz-Gilbert simulations. Each grain is described with one magnetization vector. In order to mimic the atomistic exchange interaction between the grains a special treatment of the exchange field in the coarse-grained approach is presented. With the coarse-grained LLB model the switching probability of a recording grain consisting of two layers with graded Curie temperature is investigated in detail by calculating phase diagrams for different applied heat pulses and external magnetic fields.

High pressure–temperature phase diagram of 1,1-diamino-2,2-dinitroethylene (FOX-7)

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

Bishop, Matthew M.; Velisavljevic, Nenad; Chellappa, Raja

In this study, the pressure–temperature (P–T) phase diagram of 1,1-diamino-2,2-dinitroethylene (FOX-7) was determined by in situ synchrotron infrared radiation spectroscopy with the resistively heated diamond anvil cell (DAC) technique. The stability of high-P–T FOX-7 polymorphs is established from ambient pressure up to 10 GPa and temperatures until decomposition. The phase diagram indicates two near isobaric phase boundaries at ~2 GPa (α → I) and ~5 GPa (I → II) that persists from 25 °C until the onset of decomposition at ~300 °C. In addition, the ambient pressure, high-temperature α → β phase transition (~111 °C) lies along a steep boundarymore » (~100 °C/GPa) with a α–β–δ triple point at ~1 GPa and 300 °C. A 0.9 GPa isobaric temperature ramping measurement indicates a limited stability range for the γ-phase between 0.5 and 0.9 GPa and 180 and 260 °C, terminating in a β–γ–δ triple point. With increasing pressure, the δ-phase exhibited a small negative dT/dP slope (up to ~0.2 GPa) before turning over to a positive 70 °C/GPa slope, at higher pressures. The decomposition boundary (~55 °C/GPa) was identified through the emergence of spectroscopic signatures of the characteristic decomposition products as well as trapped inclusions within the solid KBr pressure media.« less

High pressure–temperature phase diagram of 1,1-diamino-2,2-dinitroethylene (FOX-7)

DOE PAGES

Bishop, Matthew M.; Velisavljevic, Nenad; Chellappa, Raja; ...

2015-08-27

In this study, the pressure–temperature (P–T) phase diagram of 1,1-diamino-2,2-dinitroethylene (FOX-7) was determined by in situ synchrotron infrared radiation spectroscopy with the resistively heated diamond anvil cell (DAC) technique. The stability of high-P–T FOX-7 polymorphs is established from ambient pressure up to 10 GPa and temperatures until decomposition. The phase diagram indicates two near isobaric phase boundaries at ~2 GPa (α → I) and ~5 GPa (I → II) that persists from 25 °C until the onset of decomposition at ~300 °C. In addition, the ambient pressure, high-temperature α → β phase transition (~111 °C) lies along a steep boundarymore » (~100 °C/GPa) with a α–β–δ triple point at ~1 GPa and 300 °C. A 0.9 GPa isobaric temperature ramping measurement indicates a limited stability range for the γ-phase between 0.5 and 0.9 GPa and 180 and 260 °C, terminating in a β–γ–δ triple point. With increasing pressure, the δ-phase exhibited a small negative dT/dP slope (up to ~0.2 GPa) before turning over to a positive 70 °C/GPa slope, at higher pressures. The decomposition boundary (~55 °C/GPa) was identified through the emergence of spectroscopic signatures of the characteristic decomposition products as well as trapped inclusions within the solid KBr pressure media.« less

Dissipative phases across the superconductor-to-insulator transition

PubMed Central

Couëdo, F.; Crauste, O.; Drillien, A. A.; Humbert, V.; Bergé, L.; Marrache-Kikuchi, C. A.; Dumoulin, L.

2016-01-01

Competing phenomena in low dimensional systems can generate exotic electronic phases, either through symmetry breaking or a non-trivial topology. In two-dimensional (2D) systems, the interplay between superfluidity, disorder and repulsive interactions is especially fruitful in this respect although both the exact nature of the phases and the microscopic processes at play are still open questions. In particular, in 2D, once superconductivity is destroyed by disorder, an insulating ground state is expected to emerge, as a result of a direct superconductor-to-insulator quantum phase transition. In such systems, no metallic state is theoretically expected to survive to the slightest disorder. Here we map out the phase diagram of amorphous NbSi thin films as functions of disorder and film thickness, with two metallic phases in between the superconducting and insulating ones. These two dissipative states, defined by a resistance which extrapolates to a finite value in the zero temperature limit, each bear a specific dependence on disorder. We argue that they originate from an inhomogeneous destruction of superconductivity, even if the system is morphologically homogeneous. Our results suggest that superconducting fluctuations can favor metallic states that would not otherwise exist. PMID:27786260

Dynamic phase transitions and dynamic phase diagrams of the Blume-Emery-Griffiths model in an oscillating field: the effective-field theory based on the Glauber-type stochastic dynamics

NASA Astrophysics Data System (ADS)

Ertaş, Mehmet; Keskin, Mustafa

2015-06-01

Using the effective-field theory based on the Glauber-type stochastic dynamics (DEFT), we investigate dynamic phase transitions and dynamic phase diagrams of the Blume-Emery-Griffiths model under an oscillating magnetic field. We presented the dynamic phase diagrams in (T/J, h0/J), (D/J, T/J) and (K/J, T/J) planes, where T, h0, D, K and z are the temperature, magnetic field amplitude, crystal-field interaction, biquadratic interaction and the coordination number. The dynamic phase diagrams exhibit several ordered phases, coexistence phase regions and special critical points, as well as re-entrant behavior depending on interaction parameters. We also compare and discuss the results with the results of the same system within the mean-field theory based on the Glauber-type stochastic dynamics and find that some of the dynamic first-order phase lines and special dynamic critical points disappeared in the DEFT calculation.

Heat capacities and entropies of sillimanite, fibrolite, andalusite, kyanite, and quartz and the Al2SiO5 phase diagram

USGS Publications Warehouse

Hemingway, B.S.; Robie, R.A.; Evans, H.T.; Kerrick, Derrill M.

1991-01-01

Low-temperature heat capacities for sillimanite, fibrolite, and both fine-grained and coarse-grained quartz have been measured. Superambient heat capacities have been measured for four sillimanite, two andalusite, one kyanite, and two fibrolite samples. Equations are recommended for the temperature dependence of the heat capacities of kyanite, andalusite, sillimanite, and fibrolite. The heat capacity functions have been combined with thermal expansion (fibrolite and sillimanite reported here), enthalpy of solution, and phase equilibrium data in order to construct a phase diagram for the Al2SiO5 polymorphs. -from Authors

Phase diagram of nanoscale alloy particles used for vapor-liquid-solid growth of semiconductor nanowires.

PubMed

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.

Modified-hypernetted-chain determination of the phase diagram of rigid C60 molecules

NASA Astrophysics Data System (ADS)

Caccamo, C.

1995-02-01

The modified-hypernetted-chain theory is applied to the determination of the phase diagram of the Lennard-Jones (LJ) fluid, and of a model of C60 previously investigated [Phys. Rev. Lett. 71, 1200 (1993)] through molecular-dynamics (MD) simulation and a different theoretical approach. In the LJ case the agreement with available MD data is quantitative and superior to other theories. For C60, the phase diagram obtained is in quite good agreement with previous MD results: in particular, the theory confirms the existence of a liquid phase between 1600 and 1920 K, the estimated triple point and critical temperature, respectively.

H-T Magnetic Phase Diagram of a Frustrated Triangular Lattice Antiferromagnet CuFeO 2

NASA Astrophysics Data System (ADS)

Mitsuda, Setsuo; Mase, Motoshi; Uno, Takahiro; Kitazawa, Hideaki; Katori, Hiroko

2000-01-01

By magnetization and specific heat measurements in an applied magnetic field up to 12 T, we obtained the magnetic field (H) versus temperature (T) phase diagram of a frustrated triangular lattice antiferromagnet (TLA), CuFeO2, where a partially disordered phase typical to Ising TLA exists as a thermally induced state for the 4-sublattice ground state as well as for the first-field-induced 5-sublattice-like state. The experimentally obtained H-T magnetic phase diagram is compared with that from Monte-Carlo simulation of a 2D Ising TLA model with competing exchange interactions up to 3rd neighbors.

Space processing of electronic materials

NASA Technical Reports Server (NTRS)

Holland, L. R.

1982-01-01

The bulk growth of solid solution alloys of mercury telluride and cadmium telluride is discussed. These alloys are usually described by the formula Hg1-xCdxTe, and are useful for the construction of infrared detectors. The electronic energy band gap can be controlled between zero and 1.6 electron volts by adjusting the composition x. The most useful materials are at x approximately 20%, suitable for detection wavelengths of about 10 micrometers. The problems of growing large crystals are rooted in the wide phase diagram of the HgTe-CdTe pseudobinary system which leads to exaggerate segregation in freezing, constitutional supercooling, and other difficulties, and in the high vapor pressure of mercury at the growth temperatures, which leads to loss of stoichiometry and to the necessity of working in strong, pressure resistant sealed containers.

Segmented nanowires displaying locally controllable properties

DOEpatents

Sutter, Eli Anguelova; Sutter, Peter Werner

2013-03-05

Vapor-liquid-solid growth of nanowires is tailored to achieve complex one-dimensional material geometries using phase diagrams determined for nanoscale materials. Segmented one-dimensional nanowires having constant composition display locally variable electronic band structures that are determined by the diameter of the nanowires. The unique electrical and optical properties of the segmented nanowires are exploited to form electronic and optoelectronic devices. Using gold-germanium as a model system, in situ transmission electron microscopy establishes, for nanometer-sized Au--Ge alloy drops at the tips of Ge nanowires (NWs), the parts of the phase diagram that determine their temperature-dependent equilibrium composition. The nanoscale phase diagram is then used to determine the exchange of material between the NW and the drop. The phase diagram for the nanoscale drop deviates significantly from that of the bulk alloy.

Phase diagram of quantum critical system via local convertibility of ground state

PubMed Central

Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng

2016-01-01

We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models. PMID:27381284

Enhancement and destruction of spin-Peierls physics in a one-dimensional quantum magnet under pressure

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

Rotundu, Costel R.; Wen, Jiajia; He, Wei

The application of pressure reveals a rich phase diagram for the quantum S = 1/2 spin chain material TiOCl. Here, we performed x-ray diffraction on single-crystal samples in a diamond-anvil cell down to T = 4 K and pressures up to 14.5 GPa. Remarkably, the magnetic interaction scale increases dramatically with increasing pressure, as indicated by the high onset temperature of the spin-Peierls phase. The spin-Peierls phase was probed at ~ 6 GPa up to 215 K but possibly extends in temperature to above T = 300 K, indicating the possibility of a quantum singlet state at room temperature. Nearmore » the critical pressure for the transition to the more metallic phase, coexisting phases are exemplified by incommensurate order in two directions. Further comparisons are made with the phase diagrams of related spin-Peierls systems that display metallicity and superconductivity under pressure.« less

Enhancement and destruction of spin-Peierls physics in a one-dimensional quantum magnet under pressure

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

Rotundu, Costel R.; Wen, Jiajia; He, Wei

The application of pressure reveals a rich phase diagram for the quantum S = 1/2 spin chain material TiOCl. We performed x-ray diffraction on single-crystal samples in a diamond-anvil cell down to T = 4 K and pressures up to 14.5 GPa. Remarkably, the magnetic interaction scale increases dramatically with increasing pressure, as indicated by the high onset temperature of the spin-Peierls phase. The spin-Peierls phase was probed at similar to 6 GPa up to 215 K but possibly extends in temperature to above T = 300 K, indicating the possibility of a quantum singlet state at room temperature. Nearmore » the critical pressure for the transition to the more metallic phase, coexisting phases are exemplified by incommensurate order in two directions. Finally, further comparisons are made with the phase diagrams of related spin-Peierls systems that display metallicity and superconductivity under pressure.« less

Enhancement and destruction of spin-Peierls physics in a one-dimensional quantum magnet under pressure

NASA Astrophysics Data System (ADS)

Rotundu, Costel R.; Wen, Jiajia; He, Wei; Choi, Yongseong; Haskel, Daniel; Lee, Young S.

2018-02-01

The application of pressure reveals a rich phase diagram for the quantum S =1 /2 spin chain material TiOCl. We performed x-ray diffraction on single-crystal samples in a diamond-anvil cell down to T =4 K and pressures up to 14.5 GPa. Remarkably, the magnetic interaction scale increases dramatically with increasing pressure, as indicated by the high onset temperature of the spin-Peierls phase. The spin-Peierls phase was probed at ˜6 GPa up to 215 K but possibly extends in temperature to above T =300 K, indicating the possibility of a quantum singlet state at room temperature. Near the critical pressure for the transition to the more metallic phase, coexisting phases are exemplified by incommensurate order in two directions. Further comparisons are made with the phase diagrams of related spin-Peierls systems that display metallicity and superconductivity under pressure.

Enhancement and destruction of spin-Peierls physics in a one-dimensional quantum magnet under pressure

DOE PAGES

Rotundu, Costel R.; Wen, Jiajia; He, Wei; ...

2018-02-15

The application of pressure reveals a rich phase diagram for the quantum S = 1/2 spin chain material TiOCl. Here, we performed x-ray diffraction on single-crystal samples in a diamond-anvil cell down to T = 4 K and pressures up to 14.5 GPa. Remarkably, the magnetic interaction scale increases dramatically with increasing pressure, as indicated by the high onset temperature of the spin-Peierls phase. The spin-Peierls phase was probed at ~ 6 GPa up to 215 K but possibly extends in temperature to above T = 300 K, indicating the possibility of a quantum singlet state at room temperature. Nearmore » the critical pressure for the transition to the more metallic phase, coexisting phases are exemplified by incommensurate order in two directions. Further comparisons are made with the phase diagrams of related spin-Peierls systems that display metallicity and superconductivity under pressure.« less

Enhancement and destruction of spin-Peierls physics in a one-dimensional quantum magnet under pressure

DOE PAGES

Rotundu, Costel R.; Wen, Jiajia; He, Wei; ...

2018-02-15

The application of pressure reveals a rich phase diagram for the quantum S = 1/2 spin chain material TiOCl. We performed x-ray diffraction on single-crystal samples in a diamond-anvil cell down to T = 4 K and pressures up to 14.5 GPa. Remarkably, the magnetic interaction scale increases dramatically with increasing pressure, as indicated by the high onset temperature of the spin-Peierls phase. The spin-Peierls phase was probed at similar to 6 GPa up to 215 K but possibly extends in temperature to above T = 300 K, indicating the possibility of a quantum singlet state at room temperature. Nearmore » the critical pressure for the transition to the more metallic phase, coexisting phases are exemplified by incommensurate order in two directions. Finally, further comparisons are made with the phase diagrams of related spin-Peierls systems that display metallicity and superconductivity under pressure.« less

Phase diagram of Ba 2 NaOsO 6, a Mott insulator with strong spin orbit interactions

NASA Astrophysics Data System (ADS)

Liu, W.; Cong, R.; Garcia, E.; Reyes, A. P.; Lee, H. O.; Fisher, I. R.; Mitrović, V. F.

2018-05-01

We report 23Na nuclear magnetic resonance (NMR) measurements of the Mott insulator with strong spin-orbit interaction Ba2NaOsO6 as a function of temperature in different magnetic fields ranging from 7 T to 29 T. The measurements, intended to concurrently probe spin and orbital/lattice degrees of freedom, are an extension of our work at lower fields reported in Lu et al. (2017) [1]. We have identified clear quantitative NMR signatures that display the appearance of a canted ferromagnetic phase, which is preceded by local point symmetry breaking. We have compiled the field temperature phase diagram extending up to 29 T. We find that the broken local point symmetry phase extends over a wider temperature range as magnetic field increases.

Comparison of the ferromagnetic Blume-Emery-Griffiths model and the AF spin-1 longitudinal Ising model at low temperature

NASA Astrophysics Data System (ADS)

Thomaz, M. T.; Corrêa Silva, E. V.

2016-03-01

We derive the exact Helmholtz free energy (HFE) of the standard and staggered one-dimensional Blume-Emery-Griffiths (BEG) model in the presence of an external longitudinal magnetic field. We discuss in detail the thermodynamic behavior of the ferromagnetic version of the model, which exhibits magnetic field-dependent plateaux in the z-component of its magnetization at low temperatures. We also study the behavior of its specific heat and entropy, both per site, at finite temperature. The degeneracy of the ground state, at T=0, along the lines that separate distinct phases in the phase diagram of the ferromagnetic BEG model is calculated, extending the study of the phase diagram of the spin-1 antiferromagnetic (AF) Ising model in S.M. de Souza and M.T. Thomaz, J. Magn. and Magn. Mater. 354 (2014) 205 [5]. We explore the implications of the equality of phase diagrams, at T=0, of the ferromagnetic BEG model with K/|J| = - 2 and of the spin-1 AF Ising model for D/|J| > 1/2.

Low temperature thermodynamic investigation of the phase diagram of Sr3Ru2O7

NASA Astrophysics Data System (ADS)

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.

Specific heat of the chiral-soliton-lattice phase in Yb(Ni0.94Cu0.06)3Al9

NASA Astrophysics Data System (ADS)

Ninomiya, Hiroki; Sato, Takaaki; Inoue, Katsuya; Ohara, Shigeo

2018-05-01

We have studied the monoaxial-chiral helimagnet YbNi3Al9 and its-substituted analogue Yb(Ni0.94Cu0.06)3Al9. These compounds belong to a chiral space group R32. In Yb(Ni0.94Cu0.06)3Al9 with the magnetic ordering temperature TM = 6.4 K , only when the magnetic field is applied perpendicular to the helical axis, the chiral soliton lattice is observed below Hc = 10 kOe . YbNi3Al9 with TM = 3.4 K exhibits a metamagnetic transition at Hc = 1 kOe in 2 K. To study the formation of chiral helimagnetic state and chiral soliton lattice, we have measured the specific heat in magnetic fields applied parallel and perpendicular to the helical axis. In zero field, with decreasing temperature, specific heat shows λ-type phase transition from paramagnetic state to chiral helimagnetic one. At the temperature where the chiral soliton lattice emerges, we have found that the specific heat shows a sharp peak. In addition, at around the crossover between paramagnetic state and forced-ferromagnetic one, a broad maximum has been observed. We have determined the magnetic phase diagrams of YbNi3Al9 and Yb(Ni0.94Cu0.06)3Al9.

Complexities of One-Component Phase Diagrams

ERIC Educational Resources Information Center

Ciccioli, Andrea; Glasser, Leslie

2011-01-01

For most materials, the solid at and near the triple-point temperature is denser than the liquid with which it is in equilibrium. However, for water and certain other materials, the densities of the phases are reversed, with the solid being less dense. The profound consequences for the appearance of the "pVT" diagram of one-component materials…

Strengthening by Substitutional Solutes and the Temperature Dependence of the Flow Stress in Ni3Al

DTIC Science & Technology

1989-05-26

stoichiometric composition in polycrystalline Ni3AI and Ni3Ga. 29 Fig. 3.1 The Ni-Al binary-alloy phase diagram in vacinity of Ni3A1 phase, as verified in...I <I- iai / I I- I I I I000 - - II 21 25 29 33 37 ATOMIC % Al Fig. 3.1 The Ni-Al binary-alloy phase diagram in vacinity of Ni3Al phase, as verified

Exploring connections between statistical mechanics and Green's functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function

NASA Astrophysics Data System (ADS)

Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika

2016-11-01

Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green's function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. Here, to shed some light onto the iterative nature of the Green's function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

HOPPING CONDUCTIVITY AND MAGNETIC TRANSITIONS OF THE Cu2+ SPINS IN SINGLE-CRYSTAL La2CuO4+y

NASA Astrophysics Data System (ADS)

Thio, Tineke; Birgeneau, R. J.; Chen, C. Y.; Freer, B. S.; Gabbe, D. R.; Jenssen, H. P.; Kastner, M. A.; Picone, P. J.; Preyer, N. W.

Measurements are reported of the magnetoresistance (MR) for fields up to 23T in La2CuO4+y single crystals in which the Cu2+ spins order antiferromagnetically at TN˜240K, and in which the conductivity at low temperature is characterised by hopping between localised states. Using the MR, we map out the phase diagram of the spin flop transition, observed when the magnetic field is applied parallel to the zero-field staggered magnetisation, and that of the weak-ferromagnetic transition, observed with the field perpendicular to the CuO planes. In both transitions the antiferromagnetic propagation vector changes from the ěca direction at zero field to the ěcc direction at the highest fields. This rather subtle change of the Cu spin ordering is accompanied by a large increase in the interlayer hopping conductivity: up to a factor 2. We show that the magnetoconductance is proportional to the three-dimensional staggered moment with propagation vector in the orthorhombic ěcc direction. The origin of this unusual behaviour is an important unsolved problem.

The topological pressure-temperature phase diagram of ritonavir, an extraordinary case of crystalline dimorphism.

PubMed

Céolin, R; Rietveld, I B

2015-01-01

A topological pressure-temperature phase diagram involving the phase relationships of ritonavir forms I and II has been constructed using experimental calorimetric and volumetric data available from the literature. The triple point I-II-liquid is located at a temperature of about 407 K and a pressure as extraordinarily small as 17.5 MPa (175 bar). Thus, the less soluble solid phase (form II) will become metastable on increasing pressure. At room temperature, form I becomes stable around 100 MPa indicating that form II may turn into form I at a relatively low pressure of 1000 bar, which may occur under processing conditions such as mixing or grinding. This case is a good example for which a proper thermodynamic evaluation trumps "rules of thumb" such as the density rule. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

Phase diagram and decomposition of 1,1-diamino-2,2-dinitroethene single crystals at high pressures and temperatures

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

Dreger, Zbigniew A.; Tao, Yuchuan; Gupta, Yogendra M.

The high pressure-high temperature (HP-HT) phase diagram and decomposition of FOX-7, central to understanding its stability and reactivity, were determined using optical spectroscopy and imaging measurements in hydrostatically compressed and heated single crystals. Boundaries between various FOX-7 phases (α, α’, β, γ, and ε) and melting/decomposition curves were established up to 10 GPa and 750 K. Main findings are: (i) a triple point is observed between α, β, and γ phases ~ 0.6 GPa and ~ 535 K, (ii) previously suggested δ phase is not a new phase but is partly decomposed γ phase, (iii) the α-α’ transition takes placemore » along an isobar, whereas the α’-ε transition pressure decreases with increasing temperature, and (iv) melting/decomposition temperatures increase rapidly with pressure, with an increase in the slope at the onset of the α’-ε transition. Our results differ from the recently reported HP-HT phase diagram for nonhydrostatically compressed polycrystalline FOX-7. In addition, the observed interplay between melting and decomposition suggests the suppression of melting with pressure. Our FTIR measurements at different pressures to 3.5 GPa showed similar decomposition products, suggesting similar decomposition pathways irrespective of the pressure. Lastly, the present results provide new insights into the structural and chemical stability of an important insensitive high explosive (IHE) crystal under well-defined HP-HT conditions.« less

Phase diagram and decomposition of 1,1-diamino-2,2-dinitroethene single crystals at high pressures and temperatures

DOE PAGES

Dreger, Zbigniew A.; Tao, Yuchuan; Gupta, Yogendra M.

2016-05-10

The high pressure-high temperature (HP-HT) phase diagram and decomposition of FOX-7, central to understanding its stability and reactivity, were determined using optical spectroscopy and imaging measurements in hydrostatically compressed and heated single crystals. Boundaries between various FOX-7 phases (α, α’, β, γ, and ε) and melting/decomposition curves were established up to 10 GPa and 750 K. Main findings are: (i) a triple point is observed between α, β, and γ phases ~ 0.6 GPa and ~ 535 K, (ii) previously suggested δ phase is not a new phase but is partly decomposed γ phase, (iii) the α-α’ transition takes placemore » along an isobar, whereas the α’-ε transition pressure decreases with increasing temperature, and (iv) melting/decomposition temperatures increase rapidly with pressure, with an increase in the slope at the onset of the α’-ε transition. Our results differ from the recently reported HP-HT phase diagram for nonhydrostatically compressed polycrystalline FOX-7. In addition, the observed interplay between melting and decomposition suggests the suppression of melting with pressure. Our FTIR measurements at different pressures to 3.5 GPa showed similar decomposition products, suggesting similar decomposition pathways irrespective of the pressure. Lastly, the present results provide new insights into the structural and chemical stability of an important insensitive high explosive (IHE) crystal under well-defined HP-HT conditions.« less

How the flow affects the phase behaviour and microstructure of polymer nanocomposites.

PubMed

Stephanou, Pavlos S

2015-02-14

We address the issue of flow effects on the phase behaviour of polymer nanocomposite melts by making use of a recently reported Hamiltonian set of evolution equations developed on principles of non-equilibrium thermodynamics. To this end, we calculate the spinodal curve, by computing values for the nanoparticle radius as a function of the polymer radius-of-gyration for which the second derivative of the generalized free energy of the system becomes zero. Under equilibrium conditions, we recover the phase diagram predicted by Mackay et al. [Science 311, 1740 (2006)]. Under non-equilibrium conditions, we account for the extra terms in the free energy due to changes in the conformations of polymer chains by the shear flow. Overall, our model predicts that flow enhances miscibility, since the corresponding miscibility window opens up for non-zero shear rate values.

Optimising Drug Solubilisation in Amorphous Polymer Dispersions: Rational Selection of Hot-melt Extrusion Processing Parameters.

PubMed

Li, Shu; Tian, Yiwei; Jones, David S; Andrews, Gavin P

2016-02-01

The aim of this article was to construct a T-ϕ phase diagram for a model drug (FD) and amorphous polymer (Eudragit® EPO) and to use this information to understand the impact of how temperature-composition coordinates influenced the final properties of the extrudate. Defining process boundaries and understanding drug solubility in polymeric carriers is of utmost importance and will help in the successful manufacture of new delivery platforms for BCS class II drugs. Physically mixed felodipine (FD)-Eudragit(®) EPO (EPO) binary mixtures with pre-determined weight fractions were analysed using DSC to measure the endset of melting and glass transition temperature. Extrudates of 10 wt% FD-EPO were processed using temperatures (110°C, 126°C, 140°C and 150°C) selected from the temperature-composition (T-ϕ) phase diagrams and processing screw speed of 20, 100 and 200rpm. Extrudates were characterised using powder X-ray diffraction (PXRD), optical, polarised light and Raman microscopy. To ensure formation of a binary amorphous drug dispersion (ADD) at a specific composition, HME processing temperatures should at least be equal to, or exceed, the corresponding temperature value on the liquid-solid curve in a F-H T-ϕ phase diagram. If extruded between the spinodal and liquid-solid curve, the lack of thermodynamic forces to attain complete drug amorphisation may be compensated for through the use of an increased screw speed. Constructing F-H T-ϕ phase diagrams are valuable not only in the understanding drug-polymer miscibility behaviour but also in rationalising the selection of important processing parameters for HME to ensure miscibility of drug and polymer.

Phase diagrams of vortex matter with multi-scale inter-vortex interactions in layered superconductors.

PubMed

Meng, Qingyou; Varney, Christopher N; Fangohr, Hans; Babaev, Egor

2017-01-25

It was recently proposed to use the stray magnetic fields of superconducting vortex lattices to trap ultracold atoms for building quantum emulators. This calls for new methods for engineering and manipulating of the vortex states. One of the possible routes utilizes type-1.5 superconducting layered systems with multi-scale inter-vortex interactions. In order to explore the possible vortex states that can be engineered, we present two phase diagrams of phenomenological vortex matter models with multi-scale inter-vortex interactions featuring several attractive and repulsive length scales. The phase diagrams exhibit a plethora of phases, including conventional 2D lattice phases, five stripe phases, dimer, trimer, and tetramer phases, void phases, and stable low-temperature disordered phases. The transitions between these states can be controlled by the value of an applied external field.

A remark on the phase transitions of modified action spin and gauge models

NASA Astrophysics Data System (ADS)

Seiberg, Nathan; Solomon, Sorin

1983-06-01

We consider the phase diagrams of modified action gauge and spin models and concentrate on their periphery - infinitely far from their origins (zero temperature - β-1 = 0). In this limit the exact positions of the phase transitions are found by looking for the global minimum of the single plaquette action (for a spin system - the single link energy). As the parameters of the model are varied, the position of such a global minimum is in general changed. When this changed is non-analytic, a phase transition takes place. The phase structure for finite β is clearly similar, but not identical to the infinite β one. We discuss several finite β corrections that should be applied to the exactly known infinite β picture. We confront our analysis for infinite β2 = ∑ iβ2i with the Monte Carlo simulations for two four-dimensional gauge systems: an SU(3) gauge model with action S=-Re∑ p( β1tr Up+ β2(tr Up) 2) and an SU(2) model with S=- Re Σ p[β 1{1}/{2}trU p+β 2( {1}/{2}trU p) 2+β 3( {1}/{2}trU p) 3] .

Stable and metastable nanowires displaying locally controllable properties

DOEpatents

Sutter, Eli Anguelova; Sutter, Peter Werner

2014-11-18

Vapor-liquid-solid growth of nanowires is tailored to achieve complex one-dimensional material geometries using phase diagrams determined for nanoscale materials. Segmented one-dimensional nanowires having constant composition display locally variable electronic band structures that are determined by the diameter of the nanowires. The unique electrical and optical properties of the segmented nanowires are exploited to form electronic and optoelectronic devices. Using gold-germanium as a model system, in situ transmission electron microscopy establishes, for nanometer-sized Au--Ge alloy drops at the tips of Ge nanowires (NWs), the parts of the phase diagram that determine their temperature-dependent equilibrium composition. The nanoscale phase diagram is then used to determine the exchange of material between the NW and the drop. The phase diagram for the nanoscale drop deviates significantly from that of the bulk alloy.

Nonequilibrium magnetic properties in a two-dimensional kinetic mixed Ising system within the effective-field theory and Glauber-type stochastic dynamics approach.

PubMed

Ertaş, Mehmet; Deviren, Bayram; Keskin, Mustafa

2012-11-01

Nonequilibrium magnetic properties in a two-dimensional kinetic mixed spin-2 and spin-5/2 Ising system in the presence of a time-varying (sinusoidal) magnetic field are studied within the effective-field theory (EFT) with correlations. The time evolution of the system is described by using Glauber-type stochastic dynamics. The dynamic EFT equations are derived by employing the Glauber transition rates for two interpenetrating square lattices. We investigate the time dependence of the magnetizations for different interaction parameter values in order to find the phases in the system. We also study the thermal behavior of the dynamic magnetizations, the hysteresis loop area, and dynamic correlation. The dynamic phase diagrams are presented in the reduced magnetic field amplitude and reduced temperature plane and we observe that the system exhibits dynamic tricritical and reentrant behaviors. Moreover, the system also displays a double critical end point (B), a zero-temperature critical point (Z), a critical end point (E), and a triple point (TP). We also performed a comparison with the mean-field prediction in order to point out the effects of correlations and found that some of the dynamic first-order phase lines, which are artifacts of the mean-field approach, disappeared.

Prediction of ice content in biological model solutions when frozen under high pressure.

PubMed

Guignon, B; Aparicio, C; Otero, L; Sanz, P D

2009-01-01

High pressure is, at least, as effective as cryoprotective agents (CPAs) and are used for decreasing both homogenous nucleation and freezing temperatures. This fact gives rise to a great variety of possible cryopreservation processes under high pressure. They have not been optimized yet, since they are relatively recent and are mainly based on the pressure-temperature phase diagram of pure water. Very few phase diagrams of biological material are available under pressure. This is owing to the lack of suitable equipment and to the difficulties encountered in carrying out the measurements. Different aqueous solutions of salt and CPAs as biological models are studied in the range of 0 degrees C down to -35 degrees C, 0.1 up to 250 MPa, and 0-20% w/w total solute concentration. The phase transition curves of glycerol and of sodium chloride with either glycerol or sucrose in aqueous solutions are determined in a high hydrostatic pressure vessel. The experimental phase diagrams of binary solutions were well described by a third-degree polynomial equation. It was also shown that Robinson and Stokes' equation at high pressure succeeds in predicting the phase diagrams of both binary and ternary solutions. The solute cryoconcentration and the ice content were calculated as a function of temperature and pressure conditions during the freezing of a binary solution. This information should provide a basis upon which high-pressure cryopreservation processes may be performed and the damages derived from ice formation evaluated. (c) 2009 American Institute of Chemical Engineers Biotechnol.

Studies of nuclei under the extreme conditions of density, temperature, isospin asymmetry and the phase diagram of hadronic matter

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

Mekjian, Aram

2016-10-18

The main emphasis of the entire project is on issues having to do with medium energy and ultra-relativistic energy and heavy ion collisions. A major goal of both theory and experiment is to study properties of hot dense nuclear matter under various extreme conditions and to map out the phase diagram in density or chemical potential and temperature. My studies in medium energy nuclear collisions focused on the liquid-gas phase transition and cluster yields from such transitions. Here I developed both the statistical model of nuclear multi-fragmentation and also a mean field theory.

Pressure-Induced Valence Crossover and Novel Metamagnetic Behavior near the Antiferromagnetic Quantum Phase Transition of YbNi3Ga9

NASA Astrophysics Data System (ADS)

Matsubayashi, K.; Hirayama, T.; Yamashita, T.; Ohara, S.; Kawamura, N.; Mizumaki, M.; Ishimatsu, N.; Watanabe, S.; Kitagawa, K.; Uwatoko, Y.

2015-02-01

We report electrical resistivity, ac magnetic susceptibility, and x-ray absorption spectroscopy measurements of intermediate valence YbNi3Ga9 under pressure and magnetic field. We have revealed a characteristic pressure-induced Yb valence crossover within the temperature-pressure phase diagram, and a first-order metamagnetic transition is found below Pc˜9 GPa where the system undergoes a pressure-induced antiferromagnetic transition. As a possible origin of the metamagnetic behavior, a critical valence fluctuation emerging near the critical point of the first-order valence transition is discussed on the basis of the temperature-field-pressure phase diagram.

Phase diagram and critical end point for strongly interacting quarks.

PubMed

Qin, Si-xue; Chang, Lei; Chen, Huan; Liu, Yu-xin; Roberts, Craig D

2011-04-29

We introduce a method based on chiral susceptibility, which enables one to draw a phase diagram in the chemical-potential-temperature plane for strongly interacting quarks whose interactions are described by any reasonable gap equation, even if the diagrammatic content of the quark-gluon vertex is unknown. We locate a critical end point at (μ(E),T(E))∼(1.0,0.9)T(c), where T(c) is the critical temperature for chiral-symmetry restoration at μ=0, and find that a domain of phase coexistence opens at the critical end point whose area increases as a confinement length scale grows.

Critical point in the phase diagram of primordial quark-gluon matter from black hole physics

NASA Astrophysics Data System (ADS)

Critelli, Renato; Noronha, Jorge; Noronha-Hostler, Jacquelyn; Portillo, Israel; Ratti, Claudia; Rougemont, Romulo

2017-11-01

Strongly interacting matter undergoes a crossover phase transition at high temperatures T ˜1012 K and zero net-baryon density. A fundamental question in the theory of strong interactions, QCD, is whether a hot and dense system of quarks and gluons displays critical phenomena when doped with more quarks than antiquarks, where net-baryon number fluctuations diverge. Recent lattice QCD work indicates that such a critical point can only occur in the baryon dense regime of the theory, which defies a description from first principles calculations. Here we use the holographic gauge/gravity correspondence to map the fluctuations of baryon charge in the dense quark-gluon liquid onto a numerically tractable gravitational problem involving the charge fluctuations of holographic black holes. This approach quantitatively reproduces ab initio results for the lowest order moments of the baryon fluctuations and makes predictions for the higher-order baryon susceptibilities and also for the location of the critical point, which is found to be within the reach of heavy-ion collision experiments.

Localization and Symmetry Breaking in the Quantum Quasiperiodic Ising Glass

NASA Astrophysics Data System (ADS)

Chandran, A.; Laumann, C. R.

2017-07-01

Quasiperiodic modulation can prevent isolated quantum systems from equilibrating by localizing their degrees of freedom. In this article, we show that such systems can exhibit dynamically stable long-range orders forbidden in equilibrium. Specifically, we show that the interplay of symmetry breaking and localization in the quasiperiodic quantum Ising chain produces a quasiperiodic Ising glass stable at all energy densities. The glass order parameter vanishes with an essential singularity at the melting transition with no signatures in the equilibrium properties. The zero-temperature phase diagram is also surprisingly rich, consisting of paramagnetic, ferromagnetic, and quasiperiodically alternating ground-state phases with extended, localized, and critically delocalized low-energy excitations. The system exhibits an unusual quantum Ising transition whose properties are intermediate between those of the clean and infinite randomness Ising transitions. Many of these results follow from a geometric generalization of the Aubry-André duality that we develop. The quasiperiodic Ising glass may be realized in near-term quantum optical experiments.

Numerical study of the effect of the shape of the phase diagram on the eutectic freezing temperature

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

Ode, M.; Shimono, M.; Sasajima, N.

2013-09-11

To evaluate the reliability of metal-carbon eutectic systems as fixed points for the next generation of high-temperature standards the effect of thermodynamic properties related to the shape of eutectic phase diagram on the freezing temperature is investigated within the context of the numerical multi-phase-field model. The partition coefficient and liquidus slopes of the two solids involved in the eutectic reaction are varied deliberately and independently. The difference between the eutectic temperature and the freezing temperature is determined in dependence of the solid/liquid (s/l) interface shape and concentration. Where appropriate reference is made to the Jackson-Hunt analytical theory. It is shownmore » that there are mainly two typical conditions to decrease the undercooling: 1) a small liquidus slope and 2) the associated difference between the eutectic composition and the liquid composition during solidification.« less

The application of rational approximation in the calculation of a temperature field with a non-linear surface heat-transfer coefficient during quenching for 42CrMo steel cylinder

NASA Astrophysics Data System (ADS)

Cheng, Heming; Huang, Xieqing; Fan, Jiang; Wang, Honggang

1999-10-01

The calculation of a temperature field has a great influence upon the analysis of thermal stresses and stains during quenching. In this paper, a 42CrMo steel cylinder was used an example for investigation. From the TTT diagram of the 42CrMo steel, the CCT diagram was simulated by mathematical transformation, and the volume fraction of phase constituents was calculated. The thermal physical properties were treated as functions of temperature and the volume fraction of phase constituents. The rational approximation was applied to the finite element method. The temperature field with phase transformation and non-linear surface heat-transfer coefficients was calculated using this technique, which can effectively avoid oscillationin the numerical solution for a small time step. The experimental results of the temperature field calculation coincide with the numerical solutions.

High-pressure high-temperature phase diagram of gadolinium studied using a boron-doped heater anvil

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

Montgomery, J. M.; Samudrala, G. K.; Velisavljevic, N.

A boron-doped designer heater anvil is used in conjunction with powder x-ray diffraction to collect structural information on a sample of quasi-hydrostatically loaded gadolinium metal up to pressures above 8 GPa and 600 K. The heater anvil consists of a natural diamond anvil that has been surface modified with a homoepitaxially-grown chemical-vapor-deposited layer of conducting boron-doped diamond, and is used as a DC heating element. Internally insulating both diamond anvils with sapphire support seats allows for heating and cooling of the high pressure area on the order of a few tens of seconds. This device is then used to scanmore » the phase diagram of the sample by oscillating the temperature while continuously increasing the externally applied pressure and collecting in situ time-resolved powder diffraction images. In the pressure-temperature range covered in the experiment the gadolinium sample is observed in its hcp, αSm, and dhcp phases. Under this temperature cycling, the hcp→αSm transition proceeds in discontinuous steps at points along the expected phase boundary. Additionally, the unit cell volumes of each phase deviate from the expected thermal expansion behavior just before each transition is observed from the diffraction data. From these measurements (representing only one hour of synchrotron x-ray collection time), a single-experiment equation of state and phase diagram of each phase of gadolinium is presented for the range of 0 - 10 GPa and 300 - 650 K.« less

High-pressure high-temperature phase diagram of gadolinium studied using a boron-doped heater anvil

DOE PAGES

Montgomery, J. M.; Samudrala, G. K.; Velisavljevic, N.; ...

2016-04-07

A boron-doped designer heater anvil is used in conjunction with powder x-ray diffraction to collect structural information on a sample of quasi-hydrostatically loaded gadolinium metal up to pressures above 8 GPa and 600 K. The heater anvil consists of a natural diamond anvil that has been surface modified with a homoepitaxially-grown chemical-vapor-deposited layer of conducting boron-doped diamond, and is used as a DC heating element. Internally insulating both diamond anvils with sapphire support seats allows for heating and cooling of the high pressure area on the order of a few tens of seconds. This device is then used to scanmore » the phase diagram of the sample by oscillating the temperature while continuously increasing the externally applied pressure and collecting in situ time-resolved powder diffraction images. In the pressure-temperature range covered in the experiment the gadolinium sample is observed in its hcp, αSm, and dhcp phases. Under this temperature cycling, the hcp→αSm transition proceeds in discontinuous steps at points along the expected phase boundary. Additionally, the unit cell volumes of each phase deviate from the expected thermal expansion behavior just before each transition is observed from the diffraction data. From these measurements (representing only one hour of synchrotron x-ray collection time), a single-experiment equation of state and phase diagram of each phase of gadolinium is presented for the range of 0 - 10 GPa and 300 - 650 K.« less

Mg2+ ion effect on conformational equilibrium of poly A . 2 poly U and poly A poly U in aqueous solutions.

PubMed

Sorokin, Victor A; Valeev, Vladimir A; Gladchenko, Galina O; Degtiar, Marina V; Karachevtsev, Victor A; Blagoi, Yuri P

2003-01-15

Differential UV spectroscopy and thermal denaturation were used to study the Mg(2+) ion effect on the conformational equilibrium in poly A.2 poly U (A2U) and poly A . poly U (AU) solutions at low (0.01 M Na(+)) and high (0.1 M Na(+)) ionic strengths. Four complete phase diagrams were obtained for Mg(2+)-polynucleotide complexes in ranges of temperatures 20-96 degrees C and concentrations (10(-5)-10(-2)) M Mg(2+). Three of them have a 'critical' point at which the type of the conformational transition changes. The value of the 'critical' concentration ([Mg(t)(2+)](cr)=(4.5+/-1.0) x 10(-5) M) is nearly independent of the initial conformation of polynucleotides (AU, A2U) and of Na(+) contents in the solution. Such a value is observed for Ni(2+) ions too. The phase diagram of the (A2U+Mg(2+)) complex with 0.01 M Na(+) has no 'critical' point: temperatures of (3-->2) and (2-->1) transitions increase in the whole Mg(2+) range. In (AU+Mg(2+)) phase diagram at 0.01 M Na(+) the temperature interval in which triple helices are formed and destroyed is several times larger than at 0.1 M Na(+). Using the ligand theory, a qualitative thermodynamic analysis of the phase diagrams was performed.

On-off intermittency and intermingledlike basins in a granular medium.

PubMed

Schmick, Malte; Goles, Eric; Markus, Mario

2002-12-01

Molecular dynamic simulations of a medium consisting of disks in a periodically tilted box yield two dynamic modes differing considerably in the total potential and kinetic energies of the disks. Depending on parameters, these modes display the following features: (i) hysteresis (coexistence of the two modes in phase space); (ii) intermingledlike basins of attraction (uncertainty exponent indistinguishable from zero); (iii) two-state on-off intermittency; and (iv) bimodal velocity distributions. Bifurcations are defined by a cross-shaped phase diagram.

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

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

Kaushal, Nitin; Herbrych, Jacek W.; Nocera, Alberto

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t 2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase tomore » an excitonic insulator with increasing λ at intermediate U. In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum <(J eff) 2>≠0 near the excitonic phase, smoothly connected to the <(J eff) 2>=0 regime. In conclusion, we also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.« less

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

NASA Astrophysics Data System (ADS)

Kaushal, Nitin; Herbrych, Jacek; Nocera, Alberto; Alvarez, Gonzalo; Moreo, Adriana; Reboredo, F. A.; Dagotto, Elbio

2017-10-01

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ , at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase to an excitonic insulator with increasing λ at intermediate U . In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum 〈(Jeff)2〉≠0 near the excitonic phase, smoothly connected to the 〈(Jeff)2〉=0 regime. We also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.

Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension

DOE PAGES

Kaushal, Nitin; Herbrych, Jacek W.; Nocera, Alberto; ...

2017-10-09

Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t 2g) 4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard U and spin-orbit coupling λ, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase tomore » an excitonic insulator with increasing λ at intermediate U. In the strong U coupling limit, we find a nonmagnetic insulator with an effective angular momentum <(J eff) 2>≠0 near the excitonic phase, smoothly connected to the <(J eff) 2>=0 regime. In conclusion, we also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.« less

High field charge order across the phase diagram of YBa2Cu3Oy

NASA Astrophysics Data System (ADS)

Laliberté, Francis; Frachet, Mehdi; Benhabib, Siham; Borgnic, Benjamin; Loew, Toshinao; Porras, Juan; Le Tacon, Mathieu; Keimer, Bernhard; Wiedmann, Steffen; Proust, Cyril; LeBoeuf, David

2018-03-01

In hole-doped cuprates there is now compelling evidence that inside the pseudogap phase, charge order breaks translational symmetry. In YBa2Cu3Oy charge order emerges in two steps: a 2D order found at zero field and at high temperature inside the pseudogap phase, and a 3D order that is superimposed below the superconducting transition Tc when superconductivity is weakened by a magnetic field. Several issues still need to be addressed such as the effect of disorder, the relationship between those charge orders and their respective impact on the Fermi surface. Here, we report high magnetic field sound velocity measurements of the 3D charge order in underdoped YBa2Cu3Oy in a large doping range. We found that the 3D charge order exists over the same doping range as its 2D counterpart, indicating an intimate connection between the two distinct orders. Moreover, our data suggest that 3D charge order has only a limited impact on low-lying electronic states of YBa2Cu3Oy.

Final Report. IUT No. B560420 with UC Berkeley. Organic Chemistry at High Pressures &Temperatures

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

Montgomery, W; Crowhurst, J C; Zaug, J M

We have successfully completed the research outlined in our proposal: Organic Chemistry at High Pressures and Temperatures. We have experimentally determined a phase diagram which documents the phases and reaction regimes of cyanuric acid , H{sub 3}C{sub 3}N{sub 3}O{sub 3} (1,3,5-triazine-2,4,6-trione), from 300 - 750 K and 0 - 8.1 GPa. We utilized a comparatively new technique to study thin samples of cyanuric acid in the diamond anvil cell in order to collect ambient temperature, high pressure FTIR and Raman data as well as the high-pressure, high-temperature data used in the phase diagram. These experiments made use of the CMLSmore » High-pressure lab's diamond anvil facilities as well as the FTIR and Raman systems.« less

Lyotropic liquid crystalline phase behaviour in amphiphile-protic ionic liquid systems.

PubMed

Chen, Zhengfei; Greaves, Tamar L; Fong, Celesta; Caruso, Rachel A; Drummond, Calum J

2012-03-21

Approximate partial phase diagrams for nine amphiphile-protic ionic liquid (PIL) systems have been determined by synchrotron source small angle X-ray scattering, differential scanning calorimetry and cross polarised optical microscopy. The binary phase diagrams of some common cationic (hexadecyltrimethyl ammonium chloride, CTAC, and hexadecylpyridinium bromide, HDPB) and nonionic (polyoxyethylene (10) oleyl ether, Brij 97, and Pluronic block copolymer, P123) amphiphiles with the PILs, ethylammonium nitrate (EAN), ethanolammonium nitrate (EOAN) and diethanolammonium formate (DEOAF), have been studied. The phase diagrams were constructed for concentrations from 10 wt% to 80 wt% amphiphile, in the temperature range 25 °C to >100 °C. Lyotropic liquid crystalline phases (hexagonal, cubic and lamellar) were formed at high surfactant concentrations (typically >50 wt%), whereas at <40 wt%, only micelles or polydisperse crystals were present. With the exception of Brij 97, the thermal stability of the phases formed by these surfactants persisted to temperatures above 100 °C. The phase behaviour of amphiphile-PIL systems was interpreted by considering the PIL cohesive energy, liquid nanoscale order, polarity and ionicity. For comparison the phase behaviour of the four amphiphiles was also studied in water.

Construction of phase diagrams for nanoscaled Ising thin films on the honeycomb lattice using cellular automata simulation approach

NASA Astrophysics Data System (ADS)

Ghaemi, Mehrdad; Javadi, Nabi

2017-11-01

The phase diagrams of the three-layer Ising model on the honeycomb lattice with a diluted surface have been constructed using the probabilistic cellular automata based on Glauber algorithm. The effects of the exchange interactions on the phase diagrams have been investigated. A general mathematical expression for the critical temperature is obtained in terms of relative coupling r = J1/J and Δs = (Js/J) - 1, where J and Js represent the nearest neighbor coupling within inner- and surface-layers, respectively, and each magnetic site in the surface-layer is coupled with the nearest neighbor site in the inner-layer via the exchange coupling J1. In the case of antiferromagnetic coupling between surface-layer and inner-layer, system reveals many interesting phenomena, such as the possibility of existence of compensation line before the critical temperature.

Quasi-one-dimensional Hall physics in the Harper–Hofstadter–Mott model

NASA Astrophysics Data System (ADS)

Kozarski, Filip; Hügel, Dario; Pollet, Lode

2018-04-01

We study the ground-state phase diagram of the strongly interacting Harper–Hofstadter–Mott model at quarter flux on a quasi-one-dimensional lattice consisting of a single magnetic flux quantum in y-direction. In addition to superfluid phases with various density patterns, the ground-state phase diagram features quasi-one-dimensional analogs of fractional quantum Hall phases at fillings ν = 1/2 and 3/2, where the latter is only found thanks to the hopping anisotropy and the quasi-one-dimensional geometry. At integer fillings—where in the full two-dimensional system the ground-state is expected to be gapless—we observe gapped non-degenerate ground-states: at ν = 1 it shows an odd ‘fermionic’ Hall conductance, while the Hall response at ν = 2 consists of the transverse transport of a single particle–hole pair, resulting in a net zero Hall conductance. The results are obtained by exact diagonalization and in the reciprocal mean-field approximation.

Dynamical arrest with zero complexity: The unusual behavior of the spherical Blume-Emery-Griffiths disordered model

NASA Astrophysics Data System (ADS)

Rainone, Corrado; Ferrari, Ulisse; Paoluzzi, Matteo; Leuzzi, Luca

2015-12-01

The short- and long-time dynamics of model systems undergoing a glass transition with apparent inversion of Kauzmann and dynamical arrest glass transition lines is investigated. These models belong to the class of the spherical mean-field approximation of a spin-1 model with p -body quenched disordered interaction, with p >2 , termed spherical Blume-Emery-Griffiths models. Depending on temperature and chemical potential the system is found in a paramagnetic or in a glassy phase and the transition between these phases can be of a different nature. In specific regions of the phase diagram coexistence of low-density and high-density paramagnets can occur, as well as the coexistence of spin-glass and paramagnetic phases. The exact static solution for the glassy phase is known to be obtained by the one-step replica symmetry breaking ansatz. Different scenarios arise for both the dynamic and the thermodynamic transitions. These include: (i) the usual random first-order transition (Kauzmann-like) for mean-field glasses preceded by a dynamic transition, (ii) a thermodynamic first-order transition with phase coexistence and latent heat, and (iii) a regime of apparent inversion of static transition line and dynamic transition lines, the latter defined as a nonzero complexity line. The latter inversion, though, turns out to be preceded by a dynamical arrest line at higher temperature. Crossover between different regimes is analyzed by solving mode-coupling-theory equations near the boundaries of paramagnetic solutions and the relationship with the underlying statics is discussed.

Phase diagram of the itinerant helical magnet MnSi at high pressures and strong magnetic fields

NASA Astrophysics Data System (ADS)

Stishov, Sergei

We performed a series of resistivity, heat capacity and ultrasound speed measurements of a MnSi single crystal at high pressures and strong magnetic fields [1-3]. Two notable features of the phase transition in MnSi that disappear on pressure increasin are a sharp peak marking the first order phase transition and a shallow maximum, situated slightly above the critical temperature and pointing to the domain of prominent helical fluctuations. The longitudinal and transverse ultrasound speeds and attenuation were measured in a MnSi single crystal in the temperature range of 2-40 K and magnetic fields to 7 Tesla. The magnetic phase transition in MnSi in zero magnetic field is signified by a quasi-discontinuity in the c11 elastic constant, which almost vanishes at the skyrmion - paramagnetic transition at high magnetic fields. The powerful fluctuations at the minima of c11 make the mentioned crossing point of the minima and the phase transition lines similar to a critical end point, where a second order phase transition meets a first order one.

Development of loteprednol etabonate-loaded cationic nanoemulsified in-situ ophthalmic gel for sustained delivery and enhanced ocular bioavailability.

PubMed

Patel, Nirav; Nakrani, Happy; Raval, Mihir; Sheth, Navin

2016-11-01

A novel cationic nanoemulsified in-situ ophthalmic gel of loteprednol etabonate (LE) was developed to improve the permeability and retention time of formulations for overall improvement of drug's ocular bioavability. Capryol 90 (oil phase), tween 80 (surfactant) and transcutol P (cosurfactant) was selected as formulation excipients to construct pseudoternary phase diagrams and nanoemulsion region was recognized from diagrams. Spontaneous emulsification method was used to manufacture LE nanoemulsion and it was optimized using 3 2 factorial design by considering the amount of oil and the ratio of surfactant to cosurfactant (S mix ) as independent variables and evaluated for various physicochemical properties. Optimized NE was dispersed in Poloxamer 407 and 188 solution to form nanoemulsified sols that were predictable to transform into in-situ gels at corneal temperature. Drug pharmacokinetics of sterilized optimized in situ NE gel, NE-ISG2 [0.69% w/w Capryol 90, 0.99%w/w S mix (3:1), 13% Poloxamer 407, 4% w/w Poloxamer 188] and marketed formulation were assessed in rabbit aqueous humor. The in-situ gels were clear, shear thinning in nature and displayed zero-order drug release kinetics. NE-ISG2 showed the minimum ocular irritation potential and significantly (p < 0.01) higher C max and AUC (0-10 h) , delayed T max , extended mean residence time and improved (2.54-fold times) bioavailability compared to marketed formulation.

Stability phase diagram of a perpendicular magnetic tunnel junction in noncollinear geometry

NASA Astrophysics Data System (ADS)

Strelkov, N.; Timopheev, A.; Sousa, R. C.; Chshiev, M.; Buda-Prejbeanu, L. D.; Dieny, B.

2017-05-01

Experimental measurements performed on MgO-based perpendicular magnetic tunnel junctions show a strong dependence of the stability voltage-field diagrams as a function of the direction of the magnetic field with respect to the plane of the sample. When the magnetic field is applied in-plane, systematic nonlinear phase boundaries are observed for various lateral sizes. The simulation results based on the phenomenological Landau-Lifshitz-Gilbert equation including the in-plane and out-of-plane spin transfer torques are consistent with the measurements if a second-order anisotropy contribution is considered. Furthermore, performing the stability analysis in linear approximation allowed us to analytically extract the critical switching voltage at zero temperature in the presence of an in-plane field. This study indicates that in the noncollinear geometry investigations are suitable to detect the presence of the second-order term in the anisotropy. Such higher order anisotropy term can yield an easy-cone anisotropy which reduces the thermal stability factor but allows for more reproducible spin transfer torque switching due to a reduced stochasticity of the switching. As a result, the energy per write event decreases much faster than the thermal stability factor as the second-order anisotropy becomes more negative. Easy-cone anisotropy can be useful for fast-switching spin transfer torque magnetic random access memories provided the thermal stability can be maintained above the required value for a given memory specification.

FAST TRACK COMMUNICATION: Reinterpreting the Cu Pd phase diagram based on new ground-state predictions

NASA Astrophysics Data System (ADS)

Bärthlein, S.; Hart, G. L. W.; Zunger, A.; Müller, S.

2007-01-01

Our notions of the phase stability of compounds rest to a large extent on the experimentally assessed phase diagrams. Long ago, it was assumed that in the Cu-Pd system for xPd<=25% there are at least two phases at high temperature (L12 and a L12-based superstructure), which evolve into a single L12-ordered phase at low temperature. By constructing a first-principles Hamiltonian, we predict a yet undiscovered Cu7Pd ground state at xPd = 12.5% (referred to as S1 below) and an L12-like Cu9Pd3 superstructure at 25% (referred to as S2). We find that in the low-temperature regime, a single L12 phase cannot be stable, even with the addition of anti-sites. Instead we find that an S2-phase with S1-like ordering tendency will form. Previous short-range order diffraction data are quantitatively consistent with these new predictions.

Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U

NASA Astrophysics Data System (ADS)

Perron, A.; Turchi, P. E. A.; Landa, A.; Oudot, B.; Ravat, B.; Delaunay, F.

2016-12-01

A newly developed self-consistent CALPHAD thermodynamic database involving Al, Am, Ga, Pu, and U is presented. A first optimization of the slightly characterized Am-Al and completely unknown Am-Ga phase diagrams is proposed. To this end, phase diagram features as crystal structures, stoichiometric compounds, solubility limits, and melting temperatures have been studied along the U-Al → Pu-Al → Am-Al, and U-Ga → Pu-Ga → Am-Ga series, and the thermodynamic assessments involving Al and Ga alloying are compared. In addition, two distinct optimizations of the Pu-Al phase diagram are proposed to account for the low temperature and Pu-rich region controversy. The previously assessed thermodynamics of the other binary systems (Am-Pu, Am-U, Pu-U, and Al-Ga) is also included in the database and is briefly described in the present work. Finally, predictions on phase stability of ternary and quaternary systems of interest are reported to check the consistency of the database.

Determination of the continuous cooling transformation diagram of a high strength low alloyed steel

NASA Astrophysics Data System (ADS)

Kang, Hun Chul; Park, Bong June; Jang, Ji Hun; Jang, Kwang Soon; Lee, Kyung Jong

2016-11-01

The continuous cooling transformation diagram of a high strength low alloyed steel was determined by a dilatometer and microscopic analysis (OM, SEM) as well as thermodynamic analysis. As expected, Widmanstätten ferrite, bainite and martensite coexisted for most cooling rates, which made it difficult to determine the transformation kinetics of individual phases. However, peaks were clearly observed in the dilatometric {d( {LVDT} )}/{dT} curves. By overlapping the {d( {LVDT} )}/{dT} curves, which were determined using various cooling rates, peaks were separated and the peak rate temperatures, as well as the temperature at the start of transformation (5%) and the end of transformation (95%) of an individual phase, were determined. A SEM analysis was also conducted to identify which phase existed and to quantify the volume fraction of each phase. It was confirmed that the additional {d( {LVDT} )}/{dT} curve analysis described the transformation behavior more precisely than the conventional continuous cooling transformation diagram, as determined by the volume measured from the microstructure analysis.

Influence of growth flux solvent on anneal-tuning of ground states in CaFe2As2

NASA Astrophysics Data System (ADS)

Roncaioli, Connor; Drye, Tyler; Saha, Shanta R.; Paglione, Johnpierre

2018-04-01

The effects of anneal-tuning of single-crystalline samples of CaFe2As2 synthesized via a molten Sn-flux method are investigated using x-ray diffraction, chemical composition, electrical transport, and magnetic susceptibility measurements in order to understand the role of growth conditions on the resultant phase diagram. Previous studies of CaFe2As2 crystals synthesized using a self-flux (FeAs) method revealed an ability to tune the structural and magnetic properties of this system by control of post-synthesis annealing conditions, resulting in an ambient pressure phase diagram that spans from tetragonal/orthorhombic antiferromagnetism to the collapsed tetragonal phase of this system. In this work, we compare previous results to those obtained on crystals synthesized via Sn flux, finding similar tunability in both self- and Sn-flux cases, but less sensitivity to annealing temperatures in the latter case, resulting in a temperature-shifted phase diagram.

Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U

DOE PAGES

Perron, A.; Turchi, P. E. A.; Landa, A.; ...

2016-12-01

We present a newly developed self-consistent CALPHAD thermodynamic database involving Al, Am, Ga, Pu, and U. A first optimization of the slightly characterized Am-Al and completely unknown Am-Ga phase diagrams is proposed. To this end, phase diagram features as crystal structures, stoichiometric compounds, solubility limits, and melting temperatures have been studied along the U-Al → Pu-Al → Am-Al, and U-Ga → Pu-Ga → Am-Ga series, and the thermodynamic assessments involving Al and Ga alloying are compared. In addition, two distinct optimizations of the Pu-Al phase diagram are proposed to account for the low temperature and Pu-rich region controversy. We includedmore » the previously assessed thermodynamics of the other binary systems (Am-Pu, Am-U, Pu-U, and Al-Ga) in the database and is briefly described in the present work. In conclusion, predictions on phase stability of ternary and quaternary systems of interest are reported to check the consistency of the database.« less

Control of magnetic, nonmagnetic, and superconducting states in annealed Ca(Fe 1–xCo x)₂As₂

DOE PAGES

Ran, S.; Bud'ko, S. L.; Straszheim, W. E.; ...

2012-06-22

We have grown single-crystal samples of Co substituted CaFe₂As₂ using an FeAs flux and systematically studied the effects of annealing/quenching temperature on the physical properties of these samples. Whereas the as-grown samples (quenched from 960°C) all enter the collapsed tetragonal phase upon cooling, annealing/quenching temperatures between 350 and 800°C can be used to tune the system to low-temperature antiferromagnetic/orthorhomic or superconducting states as well. The progression of the transition temperature versus annealing/quenching temperature (T-T anneal) phase diagrams with increasing Co concentration shows that, by substituting Co, the antiferromagnetic/orthorhombic and the collapsed tetragonal phase lines are separated and bulk superconductivity ismore » revealed. We established a 3D phase diagram with Co concentration and annealing/quenching temperature as two independent control parameters. At ambient pressure, for modest x and T anneal values, the Ca(Fe₁₋ xCox)₂As₂ system offers ready access to the salient low-temperature states associated with Fe-based superconductors: antiferromagnetic/orthorhombic, superconducting, and nonmagnetic/collapsed tetragonal.« less

Quantum phase transition with dissipative frustration

NASA Astrophysics Data System (ADS)

Maile, D.; Andergassen, S.; Belzig, W.; Rastelli, G.

2018-04-01

We study the quantum phase transition of the one-dimensional phase model in the presence of dissipative frustration, provided by an interaction of the system with the environment through two noncommuting operators. Such a model can be realized in Josephson junction chains with shunt resistances and resistances between the chain and the ground. Using a self-consistent harmonic approximation, we determine the phase diagram at zero temperature which exhibits a quantum phase transition between an ordered phase, corresponding to the superconducting state, and a disordered phase, corresponding to the insulating state with localized superconducting charge. Interestingly, we find that the critical line separating the two phases has a nonmonotonic behavior as a function of the dissipative coupling strength. This result is a consequence of the frustration between (i) one dissipative coupling that quenches the quantum phase fluctuations favoring the ordered phase and (ii) one that quenches the quantum momentum (charge) fluctuations leading to a vanishing phase coherence. Moreover, within the self-consistent harmonic approximation, we analyze the dissipation induced crossover between a first and second order phase transition, showing that quantum frustration increases the range in which the phase transition is second order. The nonmonotonic behavior is reflected also in the purity of the system that quantifies the degree of correlation between the system and the environment, and in the logarithmic negativity as an entanglement measure that encodes the internal quantum correlations in the chain.

PHASEGO: A toolkit for automatic calculation and plot of phase diagram

NASA Astrophysics Data System (ADS)

Liu, Zhong-Li

2015-06-01

The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, PHASEGO can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure-volume-temperature relations, the Grüneisen parameters, and the Debye temperatures. In order to check its ability of phase transition analysis, I present here two examples: semiconductor GaN and metallic Fe. In the case of GaN, PHASEGO automatically determined and plotted the phase boundaries among the provided zinc blende (ZB), wurtzite (WZ) and rocksalt (RS) structures. In the case of Fe, the results indicate that at high temperature the electronic thermal excitation free energy corrections considerably alter the phase boundaries among the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.

Exploration of a Metastable Normal Spinel Phase Diagram for the Quaternary Li–Ni–Mn–Co–O System

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

Kan, Wang Hay; Huq, Ashfia; Manthiram, Arumugam

2016-02-27

In an attempt to enlarge the normal spinel phase diagram for the quaternary Li-Ni-Mn-Co-O system, the transformation at moderate temperatures (150-210 °C) of layered Li 0.5(Ni 1-y-zMn yCo z)O 2 (Rmore » $$\\bar{3}$$m), which were obtained by an ambient-temperature extraction of lithium from Li 0.5(Ni 1-y-zMn yCo z)O 2, into normal spinel-like (Fd$$\\bar{3}$$m) Li(Ni 1-y-zMn yCo z) 2O 4 has been investigated. The phase-conversion mechanism has been studied by joint time-of-flight (TOF) neutron and X-ray diffractions, thermogravimetric analysis, and bond valence sum map. The ionic diffusion of lithium (3a, 6c) and nickel (3a, 3b) ions has been quantified as a function of temperature. The investigated spinel phases are metastable, and they are subject to change into rock-salt phases at higher temperatures. The phases have been characterized as cathodes in lithium-ion cells. Finally, the study may serve as a strategic model to access other metastable phases by low-temperature synthesis approaches.« less

High-pressure high-temperature phase diagram of gadolinium studied using a boron-doped heater anvil

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

Montgomery, J. M.; Samudrala, G. K.; Vohra, Y. K.

A boron-doped designer heater anvil is used in conjunction with powder x-ray diffraction to collect structural information on a sample of quasi-hydrostatically loaded gadolinium metal up to pressures above 8 GPa and 600 K. The heater anvil consists of a natural diamond anvil that has been surface modified with a homoepitaxially grown chemical-vapor-deposited layer of conducting boron-doped diamond, and is used as a DC heating element. Internally insulating both diamond anvils with sapphire support seats allows for heating and cooling of the high-pressure area on the order of a few tens of seconds. This device is then used to scan the phasemore » diagram of the sample by oscillating the temperature while continuously increasing the externally applied pressure and collecting in situ time-resolved powder diffraction images. In the pressure-temperature range covered in this experiment, the gadolinium sample is observed in its hcp, αSm, and dhcp phases. Under this temperature cycling, the hcp → αSm transition proceeds in discontinuous steps at points along the expected phase boundary. From these measurements (representing only one hour of synchrotron x-ray collection time), a single-experiment equation of state and phase diagram of each phase of gadolinium is presented for the range of 0–10 GPa and 300–650 K.« less

Classification of ester oils according to their Equivalent Alkane Carbon Number (EACN) and asymmetry of fish diagrams of C10E4/ester oil/water systems.

PubMed

Ontiveros, Jesús F; Pierlot, Christel; Catté, Marianne; Molinier, Valérie; Pizzino, Aldo; Salager, Jean-Louis; Aubry, Jean-Marie

2013-08-01

The phase behavior of well-defined C10E4/ester oil/water systems versus temperature was investigated. Fifteen ester oils were studied and their Equivalent Alkane Carbon Numbers (EACNs) were determined from the so-called fish-tail temperature T* of the fish diagrams obtained with an equal weight amount of oil and water (f(w)=0.5). The influence of the chemical structure of linear monoester on EACN was quantitatively rationalized in terms of ester bonds position and total carbon number, and explained by the influence of these polar oils on the "effective" packing parameter of the interfacial surfactant, which takes into account its entire physicochemical environment. In order to compare the behaviors of typical mono-, di-, and triester oils, three fish diagrams were entirely plotted with isopropyl myristate, bis (2-ethylhexyl) adipate, and glycerol trioctanoate. When the number of ester bonds increases, a more pronounced asymmetry of the three-phase body of the fish diagram with respect to T* is observed. In this case, T* is much closer to the upper limit temperature Tu than to the lower limit temperature Tl of the three-phase zone. This asymmetry is suggested to be linked to an increased solubility of the surfactant in the oil phase, which decreases the surfactant availability for the interfacial pseudo-phase. As a consequence, the asymmetry depends on the water-oil ratio, and a method is proposed to determine the fw value at which T* is located at the mean value of Tu and Tl. Copyright © 2013 Elsevier Inc. All rights reserved.

Experimental Determination of the Phase Diagram of the CaO-SiO2-5 pctMgO-10 pctAl2O3-TiO2 System

NASA Astrophysics Data System (ADS)

Shi, Junjie; Sun, Lifeng; Zhang, Bo; Liu, Xuqiang; Qiu, Jiyu; Wang, Zhaoyun; Jiang, Maofa

2016-02-01

Ti-bearing CaO-SiO2-MgO-Al2O3-TiO2 slags are important for the smelting of vanadium-titanium bearing magnetite. In the current study, the pseudo-melting temperatures were determined by the single-hot thermocouple technique for the specified content of 5 to 25 pct TiO2 in the CaO-SiO2-5 pctMgO-10 pctAl2O3-TiO2 phase diagram system. The 1573 K to 1773 K (1300 °C to 1500 °C) liquidus lines were first calculated based on the pseudo-melting temperatures according to thermodynamic equations in the specific primary crystal field. The phase equilibria at 1573 K (1300 °C) were determined experimentally using the high-temperature equilibrium and quench method followed by X-ray fluorescence, X-ray diffraction, scanning electron microscope, and energy dispersive X-ray spectroscope analysis; the liquid phase, melilite solid solution phase (C2MS2,C2AS)ss, and perovskite phase of CaO·TiO2 were found. Therefore, the phase diagram was constructed for the specified region of the CaO-SiO2-5 pctMgO-10 pctAl2O3-TiO2 system.

Misfit strain phase diagrams of epitaxial PMN–PT films

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

Khakpash, N.; Khassaf, H.; Rossetti, G. A.

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.

Strongly interacting high-partial-wave Bose gas

NASA Astrophysics Data System (ADS)

Yao, Juan; Qi, Ran; Zhang, Pengfei

2018-04-01

Motivated by recent experimental progress, we make an investigation of p - and d -wave resonant Bose gas. An explanation of the Nozières and Schmitt-Rink (NSR) scheme in terms of two-channel model is provided. Different from the s -wave case, high-partial-wave interaction supports a quasibound state in the weak-coupling regime. Within the NSR approximation, we study the equation of state, critical temperature, and particle population distributions. We clarify the effect of the quasibound state on the phase diagram and the dimer production. A multicritical point where normal phase, atomic superfluid phase, and molecular superfluid phase meet is predicted within the phase diagram. We also show the occurrence of a resonant conversion between solitary atoms and dimers when temperature kBT approximates the quasibound energy.

Magnetic Properties and Phase Diagram of Ni50Mn_{50-x}Ga_{x/2}In_{x/2} Magnetic Shape Memory Alloys

NASA Astrophysics Data System (ADS)

Xu, Xiao; Yoshida, Yasuki; Omori, Toshihiro; Kanomata, Takeshi; Kainuma, Ryosuke

2016-12-01

Ni50Mn50- x Ga x/2In x/2 magnetic shape memory alloys were systematically prepared, and the magnetic properties as well as the phase diagram, including atomic ordering, martensitic and magnetic transitions, were investigated. The B2- L21 order-disorder transformation showed a parabolic-like curve against the Ga+In composition. The martensitic transformation temperature was found to decrease with increasing Ga+In composition and to slightly bend downwards below the Curie temperature of the parent phase. Spontaneous magnetization was investigated for both parent and martensite alloys. The magnetism of martensite phase was found to show glassy magnetic behaviors by thermomagnetization and AC susceptibility measurements.

Magnetic disorder in superconductors: Enhancement by mesoscopic fluctuations

NASA Astrophysics Data System (ADS)

Burmistrov, I. S.; Skvortsov, M. A.

2018-01-01

We study the density of states (DOS) and the transition temperature Tc in a dirty superconducting film with rare classical magnetic impurities of an arbitrary strength described by the Poissonian statistics. We take into account that the potential disorder is a source of mesoscopic fluctuations of the local DOS, and, consequently, of the effective strength of magnetic impurities. We find that these mesoscopic fluctuations result in a nonzero DOS for all energies in the region of the phase diagram where without this effect the DOS is zero within the standard mean-field theory. This mechanism can be more efficient in filling the mean-field superconducting gap than rare fluctuations of the potential disorder (instantons). Depending on the magnetic impurity strength, the suppression of Tc by spin-flip scattering can be faster or slower than in the standard mean-field theory.

Unified Phase Diagram for Iron-Based Superconductors.

PubMed

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.

Mapping the Superconducting Anti-ferromagnetic C4 Phase in Iron-Pnictides

NASA Astrophysics Data System (ADS)

Stadel, Ryan; Taddei, Keith; Bugaris, Dan; Lapidus, Saul; Claus, Helmut; Phelan, Daniel; Chung, Duck Young; Kanatzidis, Mercouri; Osborn, Raymond; Rosenkranz, Stephan; Chmaissem, Omar

Following the discovery of the microscopic coexistence of antifermagnetic spin density waves and superconductivity in Ba1-xKxFe2As2 and the low temperature re-entrance to the novel magnetic C4 tetragonal phase in Ba1-xNaxFe2As2, there has been significant interest in developing an understanding of the properties and formation of these phases and analyzing their dependence on temperature and composition in hole-doped 122 alkaline earth metal/iron-pnictides. We describe the mapping of various Ba, Sr, and Ca 122 phase diagrams with systematically controlled levels of hole-doping of alkaline metal onto the alkaline earth metal site, which was investigated via x-ray and neutron diffraction. Our elaborate synthesis, diffraction work, and analysis maps and firmly establishes the C4 phase space in these ternary diagrams as well as the boundary lines that separate the individual phases, and provides natural clues as well as a framework to investigate the stability and formation of the C4 domes that shift location with doping contents in the phase diagrams. Work at Argonne was supported by US DOE, Office of Science, Materials Sciences and Engineering Division.

T- P Phase Diagram of Nitrogen at High Pressures

NASA Astrophysics Data System (ADS)

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.

Direct measurement of discrete valley and orbital quantum numbers in bilayer graphene.

PubMed

Hunt, B M; Li, J I A; Zibrov, A A; Wang, L; Taniguchi, T; Watanabe, K; Hone, J; Dean, C R; Zaletel, M; Ashoori, R C; Young, A F

2017-10-16

The high magnetic field electronic structure of bilayer graphene is enhanced by the spin, valley isospin, and an accidental orbital degeneracy, leading to a complex phase diagram of broken symmetry states. Here, we present a technique for measuring the layer-resolved charge density, from which we directly determine the valley and orbital polarization within the zero energy Landau level. Layer polarization evolves in discrete steps across 32 electric field-tuned phase transitions between states of different valley, spin, and orbital order, including previously unobserved orbitally polarized states stabilized by skew interlayer hopping. We fit our data to a model that captures both single-particle and interaction-induced anisotropies, providing a complete picture of this correlated electron system. The resulting roadmap to symmetry breaking paves the way for deterministic engineering of fractional quantum Hall states, while our layer-resolved technique is readily extendable to other two-dimensional materials where layer polarization maps to the valley or spin quantum numbers.The phase diagram of bilayer graphene at high magnetic fields has been an outstanding question, with orders possibly between multiple internal quantum degrees of freedom. Here, Hunt et al. report the measurement of the valley and orbital order, allowing them to directly reconstruct the phase diagram.

Si-Ge-metal ternary phase diagram calculations

NASA Technical Reports Server (NTRS)

Fleurial, J. P.; Borshchevsky, A.

1990-01-01

Solution crystal growth and doping conditions of Si-Ge alloys used for high-temperature thermoelectric generation are determined here. Liquid-phase epitaxy (LPE) has been successfully employed recently to obtain single-crystalline homogeneous layers of Si-Ge solid solutions from a liquid metal solvent. Knowledge of Si-Ge-metallic solvent ternary phase diagrams is essential for further single-crystal growth development. Consequently, a thermodynamic equilibrium model was used to calculate the phase diagrams of the Si-Ge-M systems, including solid solubilities, where M is Al, Ga, In, Sn, Pb, Sb, or Bi. Good agreement between calculated liquidus and solidus data and experimental DTA and microprobe results was obtained. The results are used to compare the suitability of the different systems for crystal growth (by LPE-type process).

Large-moment antiferromagnetic order in overdoped high-Tc superconductor 154SmFeAsO1-xDx

NASA Astrophysics Data System (ADS)

Iimura, Soshi; Okanishi, Hiroshi; Matsuishi, Satoru; Hiraka, Haruhiro; Honda, Takashi; Ikeda, Kazutaka; Hansen, Thomas C.; Otomo, Toshiya; Hosono, Hideo

2017-05-01

In iron-based superconductors, high critical temperature (Tc) superconductivity over 50 K has only been accomplished in electron-doped hREFeAsO (hRE is heavy rare earth (RE) element). Although hREFeAsO has the highest bulk Tc (58 K), progress in understanding its physical properties has been relatively slow due to difficulties in achieving high-concentration electron doping and carrying out neutron experiments. Here, we present a systematic neutron powder diffraction study of 154SmFeAsO1-xDx, and the discovery of a long-range antiferromagnetic ordering with x ≥ 0.56 (AFM2) accompanying a structural transition from tetragonal to orthorhombic. Surprisingly, the Fe magnetic moment in AFM2 reaches a magnitude of 2.73 μB/Fe, which is the largest in all nondoped iron pnictides and chalcogenides. Theoretical calculations suggest that the AFM2 phase originates in kinetic frustration of the Fe-3dxy orbital, in which the nearest-neighbor hopping parameter becomes zero. The unique phase diagram, i.e., highest-Tc superconducting phase adjacent to the strongly correlated phase in electron-overdoped regime, yields important clues to the unconventional origins of superconductivity.

Relationship between intracellular ice formation in oocytes of the mouse and Xenopus and the physical state of the external medium--a revisit.

PubMed

Mazur, Peter; Kleinhans, F W

2008-02-01

We have previously reported that intracellular ice formation (IIF) in mouse oocytes suspended in glycerol/PBS solutions or ethylene glycol (EG)/PBS solutions and rapidly cooled to -50 degrees C or below occurs at temperatures where a critical fraction of the external water remains unfrozen [P. Mazur, S. Seki, I.L. Pinn, F.W. Kleinhans, K. Edashige, Extra- and intracellular ice formation in mouse oocytes, Cryobiology 51 (2005) 29-53; P. Mazur, I.L. Pinn, F.W. Kleinhans, The temperature of intracellular ice formation in mouse oocytes vs. the unfrozen fraction at that temperature, Cryobiology 54 (2007) 223-233]. For mouse oocytes in PBS or glycerol/PBS that fraction is 0.06; for oocytes in EG that fraction was calculated to be 0.13, more than double. The fractions unfrozen are computed from ternary phase diagrams. In the previous publication, we used the EG data of Woods et al. [E.J. Woods, M.A.J. Zieger, D.Y. Gao, J.K. Critser, Equations for obtaining melting points for the ternary system ethylene glycol/sodium chloride/Water and their application to cryopreservation., Cryobiology 38 (1999) 403-407]. Since then, we have determined that ternary phase diagrams for EG/NaCl/water synthesized by summing binary phase data for EG/water NaCl/water gives substantially different curves, which seem more realistic [F.W. Kleinhans, P. Mazur, Comparison of actual vs. synthesized ternary phase diagrams for solutes of cryobiological interest, Cryobiology 54 (2007) 212-222]. Unfrozen fractions at the temperatures of IIF computed from these synthesized phase diagrams are about half of those calculated from the Woods et al. data, and are in close agreement with the computations for glycerol; i.e., IIF occurs when about 92-94% of the external water is frozen. A parallel paper was published by Guenther et al. [J.F. Guenther, S. Seki, F.W. Kleinhans, K. Edashige, D.M. Roberts, P. Mazur, Extra-and intra-cellular ice formation in Stage I and II Xenopus laevis oocytes, Cryobiology 52 (2006) 401-416] on IIF in oocytes of the frog Xenopus. It too examined whether the temperatures of IIF were related to the unfrozen fractions at those temperatures. It also used the Woods et al. ternary phase data to calculate the unfrozen fractions for EG solutions. As reported here, once again the values of these unfrozen fractions are substantially different from those calculated using synthesized phase diagrams. With the latter, the unfrozen fractions at IIF become very similar for EG and glycerol.

Thermodynamic properties of saturated liquid parahydrogen charted for important temperature range

NASA Technical Reports Server (NTRS)

Mc Carty, R. D.; Roder, H. M.

1967-01-01

Six entropy diagrams for parahydrogen in or near the saturated liquid state cover the temperature range from 29.16 degrees to 42.48 degrees R with pressures to 100 psia and mixtures of the liquid and vapor phases to 0.003 quality. The diagrams are printed in color, are 19 by 30 inches in size, and are suitable for wall mounting.

Studies on the phase diagram of Pb-Fe-O system and standard molar Gibbs energy of formation of 'PbFe5O8.5' and Pb2Fe2O5

NASA Astrophysics Data System (ADS)

Sahu, Sulata Kumari; Ganesan, Rajesh; Gnanasekaran, T.

2012-07-01

Partial phase diagram of Pb-Fe-O system has been established by phase equilibration studies over a wide temperature range coupled with high temperature solid electrolyte based emf cells. Ternary oxides are found to coexist with liquid lead only at temperatures above 900 K. At temperatures below 900 K, iron oxides coexist with liquid lead. Standard molar Gibbs energy of formation of ternary oxides 'PbFe5O8.5' and Pb2Fe2O5 were determined by measuring equilibrium oxygen partial pressures over relevant phase fields using emf cells and are given by the following expressions: ΔfGmo 'PbFeO'±1.0(kJ mol)=-2208.1+0.6677(T/K) (917⩽T/K⩽1117) ΔfGmo PbFeO±0.8(kJ mol)=-1178.4+0.3724(T/K) (1050⩽T/K⩽1131) .

Solid-liquid phase equilibria in the ternary system (LiBO2 + Li2CO3 + H2O) at 288.15 and 298.15 K

NASA Astrophysics Data System (ADS)

Wang, Shi-qiang; Guo, Ya-fei; Yang, Jian-sen; Deng, Tian-long

2015-12-01

Experimental studies on the solubilities and physicochemical properties including density, refractive index and pH value in the ternary systems (LiBO2 + Li2CO3 + H2O) at 288.15 and 298.15 K were determined with the method of isothermal dissolution equilibrium. Based on the experimental results, the phase diagrams and their corresponding physicochemical properties versus composition diagram in the system were plotted. In the phase diagrams of the ternary system at 288.15 and 298.15 K, there are one eutectic point and two crystallization regions corresponding to lithium metaborate octahydrate (LiBO2 · 8H2O) and lithium carbonate (Li2CO3), respectively. This system at both temperatures belongs to hydrate type I, and neither double salt nor solid solution was found. A comparison of the phase diagrams for this ternary system at 288.15 and 298.15 K shows that the solid phase numbers and exist minerals are the same, and the area of crystallization region of Li2CO3 is increased obviously with the increasing temperature while that of LiBO2 · 8H2O is decreased. The physicochemical properties (density, pH value and refractive index) of the solutions of the ternary system at two temperatures changes regularly with the increasing lithium carbonate concentration. The calculated values of density and refractive index using empirical equations of the ternary system are in good agreement with the experimental values.

A Model with Darwinian Dynamics on a Rugged Landscape

NASA Astrophysics Data System (ADS)

Brotto, Tommaso; Bunin, Guy; Kurchan, Jorge

2017-02-01

We discuss the population dynamics with selection and random diffusion, keeping the total population constant, in a fitness landscape associated with Constraint Satisfaction, a paradigm for difficult optimization problems. We obtain a phase diagram in terms of the size of the population and the diffusion rate, with a glass phase inside which the dynamics keeps searching for better configurations, and outside which deleterious `mutations' spoil the performance. The phase diagram is analogous to that of dense active matter in terms of temperature and drive.

Equation of state and high-pressure/high-temperature phase diagram of magnesium

NASA Astrophysics Data System (ADS)

Stinton, G. W.; MacLeod, S. G.; Cynn, H.; Errandonea, D.; Evans, W. J.; Proctor, J. E.; Meng, Y.; McMahon, M. I.

2014-10-01

The phase diagram of magnesium has been investigated to 211 GPa at 300 K, and to 105 GPa at 4500 K, by using a combination of x-ray diffraction and resistive and laser heating. The ambient pressure hcp structure is found to start transforming to the bcc structure at ˜45 GPa, with a large region of phase-coexistence that becomes smaller at higher temperatures. The bcc phase is stable to the highest pressures reached. The hcp-bcc phase boundary has been studied on both compression and decompression, and its slope is found to be negative and steeper than calculations have previously predicted. The laser-heating studies extend the melting curve of magnesium to 105 GPa and suggest that, at the highest pressures, the melting temperature increases more rapidly with pressure than previously reported. Finally, we observe some evidence of a new phase in the region of 10 GPa and 1200 K, where previous studies have reported a double-hexagonal-close-packed (dhcp) phase. However, the additional diffraction peaks we observe cannot be accounted for by the dhcp phase alone.

Electronic States in EuCu2(Ge1-xSix)2 Based on the Doniach Phase Diagram

NASA Astrophysics Data System (ADS)

Iha, Wataru; Yara, Tomoyuki; Ashitomi, Yousuke; Kakihana, Masashi; Takeuchi, Tetsuya; Honda, Fuminori; Nakamura, Ai; Aoki, Dai; Gouchi, Jun; Uwatoko, Yoshiya; Kida, Takanori; Tahara, Time; Hagiwara, Masayuki; Haga, Yoshinori; Hedo, Masato; Nakama, Takao; Ōnuki, Yoshichika

2018-06-01

We succeeded in growing single crystals of EuCu2(Ge1-xSix)2 (x = 0-1) by the Bridgman method using a Mo crucible and measured the electrical resistivity, specific heat, magnetic susceptibility, and magnetization, together with the electrical resistivity under pressure. EuCu2(Ge1-xSix)2 compounds follow the Doniach phase diagram as a function of the x content. Namely, EuCu2(Ge1-xSix)2 compounds exhibit antiferromagnetic ordering at a Néel temperature of TN = 15 K in EuCu2Ge2 (x = 0), a maximum of TN ≃ 20 K at x ≃ 0.5, TN → 0 at x ≃ 0.7, and a moderate heavy-fermion state at x = 0.8 and 1 (EuCu2Si2). The present result is reasonably consistent with the previous studies carried out using arc-melted polycrystal samples. A similar change in the electronic states was also found to be realized under pressure P for x = 0, 0.45, and 0.6. The Néel temperature of TN = 15 K for x = 0 (EuCu2Ge2) increases slightly as a function of pressure, at a rate of dTN/dP = 3.0 K/GPa, reaches a maximum of TN = 27 K at around 5-6 GPa, decreases steeply, and becomes zero at a critical pressure of Pc ≃ 7 GPa. A moderate heavy-fermion state is realized at 8 GPa. Similar results were also obtained for x = 0.45 and 0.6, with smaller critical pressures of Pc ≃ 4.5 and 2 GPa, respectively.

Phase diagram of the CF{sub 4} monolayer and bilayer on graphite

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

Thomas, Petros; Hess, George B., E-mail: gbh@virginia.edu

2014-05-21

We report an experimental study of physisorbed monolayers and bilayers of CF{sub 4} on graphite using infrared reflection absorption spectroscopy supplemented by ellipsometry. The symmetric C–F stretch mode ν{sub 3} near 1283 cm{sup −1} in the gas is strongly blue shifted in the film by dynamic dipole coupling. This blue shift provides a very sensitive measure of the inter-molecular spacing in the monolayer and, less directly, in the bilayer. We find that important corrections are necessary to the volumetric coverage scales used in previous heat capacity and x-ray diffraction studies of this system. This requires quantitative and some qualitative changesmore » to the previously proposed phase diagram. We find evidence for a new phase transition in the middle of the hexagonal incommensurate region and construct new phase diagrams in both the variables coverage-temperature and chemical potential-temperature. We determine the compressibility and thermal expansion in the low-pressure hexagonal incommensurate phase and values for the entropy change in several phase transitions. Below about 55 K there is evidence of solution of up to 7% of an impurity, most likely CO, in our monolayer but not the bilayer film.« less

Au-Ge MEAM potential fitted to the binary phase diagram

NASA Astrophysics Data System (ADS)

Wang, Yanming; Santana, Adriano; Cai, Wei

2017-02-01

We have developed a modified embedded atom method potential for the gold-germanium (Au-Ge) binary system that is fitted to the experimental binary phase diagram. The phase diagram is obtained from the common tangent construction of the free energy curves calculated by the adiabatic switching method. While maintaining the accuracy of the melting points of pure Au and Ge, this potential reproduces the eutectic temperature, eutectic composition and the solubility of Ge in solid Au, all in good agreement with the experimental values. To demonstrate the self-consistency of the potential, we performed benchmark molecular dynamics simulations of Ge crystal growth and etching in contact with a Au-Ge liquid alloy.

Chiral phase transition at finite chemical potential in 2 +1 -flavor soft-wall anti-de Sitter space QCD

NASA Astrophysics Data System (ADS)

Bartz, Sean P.; Jacobson, Theodore

2018-04-01

The phase transition from hadronic matter to chirally symmetric quark-gluon plasma is expected to be a rapid crossover at zero quark chemical potential (μ ), becoming first order at some finite value of μ , indicating the presence of a critical point. Using a three-flavor soft-wall model of anti-de Sitter/QCD, we investigate the effect of varying the light and strange quark masses on the order of the chiral phase transition. At zero quark chemical potential, we reproduce the Columbia Plot, which summarizes the results of lattice QCD and other holographic models. We then extend this holographic model to examine the effects of finite quark chemical potential. We find that the the chemical potential does not affect the critical line that separates first-order from rapid crossover transitions. This excludes the possibility of a critical point in this model, suggesting that a different setup is necessary to reproduce all the features of the QCD phase diagram.

Spin Ice

NASA Astrophysics Data System (ADS)

Bramwell, Steven T.; Gingras, Michel J. P.; Holdsworth, Peter C. W.

2013-03-01

Pauling's model of hydrogen disorder in water ice represents the prototype of a frustrated system. Over the years it has spawned several analogous models, including Anderson's model antiferromagnet and the statistical "vertex" models. Spin Ice is a sixteen vertex model of "ferromagnetic frustration" that is approximated by real materials, most notably the rare earth pyrochlores Ho2Ti2O7, Dy2Ti2O7 and Ho2Sn2O7. These "spin ice materials" have the Pauling zero point entropy and in all respects represent almost ideal realisations of Pauling's model. They provide experimentalists with unprecedented access to a wide variety of novel magnetic states and phase transitions that are located in different regions of the field-temperature phase diagram. They afford theoreticians the opportunity to explore many new features of the magnetic interactions and statistical mechanics of frustrated systems. This chapter is a comprehensive review of the physics -- both experimental and theoretical -- of spin ice. It starts with a discussion of the historic problem of water ice and its relation to spin ice and other frustrated magnets. The properties of spin ice are then discussed in three sections that deal with the zero field spin ice state, the numerous field-induced states (including the recently identified "kagomé ice") and the magnetic dynamics. Some materials related to spin ice are briefly described and the chapter is concluded with a short summary of spin ice physics.

Using Fluid Inclusions to Bring Phase Diagrams to Life in a Guided Inquiry Instructional Setting

NASA Astrophysics Data System (ADS)

Farver, J. R.; Onasch, C.

2011-12-01

A fundamental concept in mineralogy, petrology, and geochemistry is the generation and interpretation of phase diagrams for various systems. We have developed an exercise to strengthen student's familiarity with and confidence in employing phase diagrams by using fluid inclusions. The activity follows the 5Es (Engagement, Exploration, Explanation, Extension, Evaluation) guided inquiry instructional model in order to best facilitate student learning. The exercise follows an activity adapted from Brady (1992) wherein students collect data to generate the phase diagram for the Ice-Water-NaCl system. The engagement activity involves using a USGS-type fluid inclusion heating-cooling stage with a camera and projection system. We typically employ either a doubly-polished quartz sample or a cleaved section of fluorite and select a typical two phase (L + V) aqueous inclusion. Students first observe the inclusion at room temperature and pressure and are asked to predict what would happen if the sample is heated. Students then watch as the sample is heated to its homogenization temperature (Th) and are asked to explain what they see. The sample is then cooled until completely frozen and then slowly warmed until the first ice melting (at the eutectic, Te) and then until all ice melts (Tm). Again, students are asked to explain what they see and, if necessary, they are guided to remember the earlier phase diagram activity. The process is then repeated while students follow along the appropriate phase diagrams. In this fashion, students literally see the changes in phases present and their relative abundances as they move through the phase diagram. The engagement activity generates student interest in the exercise to insure minds-on as well as hands-on exploration. The exploration activities involve students observing and describing a wide range of fluid inclusion types (e.g., CO2, daughter crystals, multiple inclusion trails, etc) and hands-on collection of Th and Tm data for a selected sample. Using a fluorite sample (Denton Mine) yields excellent results and a meaningful extension activity. Each student collects Th and Tm data that are then combined and class histograms are generated and interpreted. At this point, a general explanation of fluid inclusions is provided to bring together the student's observations and to assess their understanding. The extension activity involves using the Th, Te, and Tm data obtained for primary inclusions to constrain the true trapping temperature (Tt). The isochore is calculated and plotted on a P-T plot. Using the geothermal gradient for the sample locale, students calculate the hydrostatic and lithostatic gradients for the region and plot these on the P-T diagram in order to constrain the possible range in Tt. Finally, based upon the salinity and Tt range, students determine what ore fluid type is represented (MVT). The evaluation includes observation of participation, answers to questions posed during the engagement activity, and a written report that includes answers to refining and open-ended questions as well as a reflection on their learning. This activity strengthens student's understanding of phase diagrams while introducing them to the importance of fluids in the crust.

Core-softened potentials, multiple liquid-liquid critical points, and density anomaly regions: An exact solution

NASA Astrophysics Data System (ADS)

Rizzatti, Eduardo O.; Barbosa, Marco Aurélio A.; Barbosa, Marcia C.

2018-02-01

The pressure versus temperature phase diagram of a system of particles interacting through a multiscale shoulder-like potential is exactly computed in one dimension. The N-shoulder potential exhibits N density anomaly regions in the phase diagram if the length scales can be connected by a convex curve. The result is analyzed in terms of the convexity of the Gibbs free energy.

Quantum Quench Dynamics in the Transverse Field Ising Model at Non-zero Temperatures

NASA Astrophysics Data System (ADS)

Abeling, Nils; Kehrein, Stefan

The recently discovered Dynamical Phase Transition denotes non-analytic behavior in the real time evolution of quantum systems in the thermodynamic limit and has been shown to occur in different systems at zero temperature [Heyl et al., Phys. Rev. Lett. 110, 135704 (2013)]. In this talk we present the extension of the analysis to non-zero temperature by studying a generalized form of the Loschmidt echo, the work distribution function, of a quantum quench in the transverse field Ising model. Although the quantitative behavior at non-zero temperatures still displays features derived from the zero temperature non-analyticities, it is shown that in this model dynamical phase transitions do not exist if T > 0 . This is a consequence of the system being initialized in a thermal state. Moreover, we elucidate how the Tasaki-Crooks-Jarzynski relation can be exploited as a symmetry relation for a global quench or to obtain the change of the equilibrium free energy density. This work was supported through CRC SFB 1073 (Project B03) of the Deutsche Forschungsgemeinschaft (DFG).

Anisotropic phase diagram and spin fluctuations of the hyperkagome magnet Gd3Ga5O12 as revealed by sound velocity measurements

NASA Astrophysics Data System (ADS)

Rousseau, Alexandre; Parent, Jean-Michel; Quilliam, Jeffrey A.

2017-08-01

Sound velocity and attenuation measurements on the frustrated garnet material Gd3Ga5O12 (GGG) are presented as a function of field and temperature, with two different magnetic field orientations: [100 ] and [110 ] . We demonstrate that the phase diagram is highly anisotropic, with two distinct field-induced ordered phases for H ||[110 ] and only one for H ||[100 ] . Extensive lattice softening is found to occur at low fields, which can be associated with spin fluctuations. However, deep within the spin liquid phase a low-temperature stiffening of the lattice and reduced attenuation provide evidence for a spin gap which may be related to short-range antiferromagnetic correlations over minimal ten-spin loops.

Spin crossover and Mott—Hubbard transition under high pressure and high temperature in the low mantle of the Earth

NASA Astrophysics Data System (ADS)

Ovchinnikov, S. G.; Ovchinnikova, T. M.; Plotkin, V. V.; Dyad'kov, P. G.

2015-11-01

Effect of high pressure induced spin crossover on the magnetic, electronic and structural properties of the minerals forming the Earth's low mantle is discussed. The low temperature P, T phase diagram of ferropericlase has the quantum phase transition point Pc = 56 GPa at T = 0 confirmed recently by the synchrotron Mössbauer spectroscopy. The LDA+GTB calculated phase diagram describes the experimental data. Its extension to the high temperature resulted earlier in prediction of the metallic properties of the Earth's mantle at the depth 1400 km < h < 1800 km. Estimation of the electrical conductivity based on the percolation theory is given. We discuss also the thermodynamic properties and structural anomalies resulting from the spin crossover and metal-insulator transition and compare them with the experimental seismic and geomagnetic field data.

Reinvestigation of the Cd–Gd phase diagram

PubMed Central

Reichmann, Thomas L.; Ipser, Herbert

2014-01-01

The complete Cd–Gd equilibrium phase diagram was investigated by a combination of powder-XRD, SEM and DTA. All previously reported phases, i.e., CdGd, Cd2Gd, Cd3Gd, Cd45Gd11, Cd58Gd13, and Cd6Gd, could be confirmed. In addition, a new intermetallic compound with a stoichiometric composition corresponding to “Cd8Gd” was found to exist. It was obtained that “Cd8Gd” decomposes peritectically at 465 °C. Homogeneity ranges of all intermetallic compounds were determined at distinct temperatures. In addition, the maximum solubilities of Cd in the low- and high-temperature modifications of Gd were determined precisely as 4.6 and 22.6 at.%, respectively. All invariant reaction temperatures (with the exception of the formation of Cd58Gd13) as well as liquidus temperatures were determined, most probably, Cd58Gd13 is formed in a peritectoid reaction from Cd45Gd11 and Cd6Gd at a temperature below 700 °C. PMID:25544803

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

Weickert, F.; Civale, L.; Maiorov, B.

Here, we present magnetization measurements on Sr4Ru3O10 as a function of temperature and magnetic field applied perpendicular to the magnetic easy c-axis inside the ferromagnetic phase. Peculiar metamagnetism evolves in Sr4Ru3O10 below the ferromagnetic transition TC as a double step in the magnetization at two critical fields Hc1 and Hc2. We map the H-T phase diagram with special focus on the temperature range 50 K ≤T≤TC. We find that the critical field Hc1(T) connects the field and temperature axes of the phase diagram, whereas the Hc2 boundary starts at 2.8 T for the lowest temperatures and ends in a criticalmore » endpoint at (1 T; 80 K). We also conclude from the temperature dependence of the ratio Hc1Hc2(T) that the double metamagnetic transition is an intrinsic effect of the material and it is not caused by sample stacking faults such as twinning or partial in-plane rotation between layers.« less

Pressure-temperature phase diagram of a charge-ordered organic conductor studied by C13 NMR

NASA Astrophysics Data System (ADS)

Itou, T.; Miyagawa, K.; Nakamura, J.; Kanoda, K.; Hiraki, K.; Takahashi, T.

2014-07-01

We performed C13 NMR measurements on the quasi-one-dimensional (Q1D) charge-ordered system (DI-DCNQI)2Ag under ambient and applied pressure to clarify the pressure-temperature phase diagram. For pressures up to 15 kbar, the NMR spectra exhibit complicated splitting at low temperatures, indicating a "generalized 3D Wigner crystal" state. In this pressure region, we find that increased pressure causes a decrease in the charge disproportionation ratio, along with a decrease in the transition temperature of the generalized 3D Wigner crystal. In the high-pressure region, near 20 kbar, where a 1D confined liquid crosses over to a 3D Fermi liquid at high temperatures, the ground state is replaced by a nonmagnetic insulating state that is qualitatively different from the generalized 3D Wigner crystal.

Misfit strain-temperature phase diagrams and domain stability of asymmetric ferroelectric capacitors: Thermodynamic calculation and phase-field simulation

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

Chen, W. J.; Zheng, Yue, E-mail: zhengy35@mail.sysu.edu.cn; Wu, C. M.

Thermodynamic calculation and phase-field simulation have been conducted to investigate the misfit strain-temperature phase diagrams, dielectric property, and domain stability of asymmetric ferroelectric capacitors (FCs), with considering the effects of dissimilar screening properties and work function steps at the two interfaces. The distinct features of asymmetric FCs from their symmetric counterparts have been revealed and discussed. Polar states with nonzero out-of-plane polarization in parallel with the built-in field are found preferential to form in asymmetric FCs. Meanwhile, the built-in field breaks the degeneracy of states with out-of-plane polarization in anti-directions. This leads to the necessity of redefining phases according tomore » the bistability of out-of-plane polarization. Moreover, the phase stability as well as the dielectric behavior can be significantly controlled by the properties of electrodes, misfit strain, and temperature. The phase-field simulation result also shows that polydomain instability would happen in asymmetric FCs as the equivalence of domain stability in anti-directions is destroyed.« less

Determining the phase diagram of lithium via ab initio calculation and ramp compression

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Seagle, Chris; Haill, Thomas; Harding, Eric

2015-06-01

Diamond anvil cell experiments have shown elemental lithium to have an extraordinarily complex phase diagram under pressure exhibiting numerous solid phases at pressures below 1 Mbar, as well as a complicated melting behavior. We explore this phase diagram utilizing a combination of quantum mechanical calculations and ramp compression experiments performed on Sandia National Laboratories' Z-machine. We aim to extend our knowledge of the high pressure behavior to moderate temperatures at pressures above 50 GPa with a specific focus on the melt line above 70 GPa. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the US Dept of Energy's Natl. Nuclear Security Administration under Contract DE-AC04-94AL85000.

Metal-to-insulator switching in quantum anomalous Hall states

DOE PAGES

Kou, Xufeng; Pan, Lei; Wang, Jing; ...

2015-10-07

After decades of searching for the dissipationless transport in the absence of any external magnetic field, quantum anomalous Hall effect (QAHE) was recently achieved in magnetic topological insulator films. However, the universal phase diagram of QAHE and its relation with quantum Hall effect (QHE) remain to be investigated. Here, we report the experimental observation of the giant longitudinal resistance peak and zero Hall conductance plateau at the coercive field in the six quintuple-layer (Cr 0.12Bi 0.26Sb 0.62) 2Te 3 film, and demonstrate the metal-to-insulator switching between two opposite QAHE plateau states up to 0.3 K. Moreover, the universal QAHE phasemore » diagram is confirmed through the angle-dependent measurements. Our results address that the quantum phase transitions in both QAHE and QHE regimes are in the same universality class, yet the microscopic details are different. Additionally, the realization of the QAHE insulating state unveils new ways to explore quantum phase-related physics and applications.« less

A Monte Carlo study of the spin-1 Blume-Emery-Griffiths phase diagrams within biquadratic exchange anisotropy

NASA Astrophysics Data System (ADS)

Dani, Ibtissam; Tahiri, Najim; Ez-Zahraouy, Hamid; Benyoussef, Abdelilah

2014-08-01

The effect of the bi-quadratic exchange coupling anisotropy on the phase diagram of the spin-1 Blume-Emery-Griffiths model on simple-cubic lattice is investigated using mean field theory (MFT) and Monte Carlo simulation (MC). It is found that the anisotropy of the biquadratic coupling favors the stability of the ferromagnetic phase. By decreasing the parallel and/or perpendicular bi-quadratic coupling, the ferrimagnetic and the antiquadrupolar phases broaden in contrast, the ferromagnetic and the disordered phases become narrow. The behavior of magnetization and quadrupolar moment as a function of temperature is also computed, especially in the ferrimagnetic phase.

Study of phase relationships in the Sr{sub 3}(PO{sub 4}){sub 2}–CePO{sub 4} system. Phase diagram and thermal characteristics of phases

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

Matraszek, Aleksandra, E-mail: aleksandra.matraszek@ue.wroc.pl

2013-07-15

A diagram representing phase relationships in the Sr{sub 3}(PO{sub 4}){sub 2}–CePO{sub 4} phosphate system has been developed on the basis of results obtained by thermal analysis (DTA/DSC/TGA) and X-ray diffraction (XRD) methods. One intermediate compound with the formula Sr{sub 3}Ce(PO{sub 4}){sub 3} occurs in the Sr{sub 3}(PO{sub 4}){sub 2}–CePO{sub 4} system at temperatures exceeding 1045 °C. The compound has a eulytite structure with the following structural parameters: a=b=c=10.1655(8) Å, α=β=γ=90.00°, V=1050.46(6) Å{sup 3}. It's melting point exceeds 1950 °C. A limited solid solution exists in the system, which possesses the structure of a low-temperature form of Sr{sub 3}(PO{sub 4}){sub 2}.more » At 1000 °C the maximal concentration of CePO{sub 4} in the solid solution is below 20 mol%. The solid solution phase field narrows with increased temperature. There is a eutectic point in the (Sr{sub 3}(PO{sub 4}){sub 2}+Sr{sub 3}Ce(PO{sub 4}){sub 3}) phase field at 1765 °C and 15 mol% of CePO{sub 4}. The melting temperature of Sr{sub 3}(PO{sub 4}){sub 2} is 1882±15 °C. - Graphical abstract: The phase diagram of Sr{sub 3}(PO{sub 4}){sub 2}–CePO{sub 4} system showing the stability ranges of limited solid solution and Sr{sub 3}Ce(PO{sub 4}){sub 3} phases. - Highlights: • Sr{sub 3}(PO{sub 4}){sub 2} melts at 1882 °C. • Phase diagram of Sr{sub 3}(PO{sub 4}){sub 2}–CePO{sub 4} system has been proposed. • Limited solid solution of CePO{sub 4} in Sr{sub 3}(PO{sub 4}){sub 2} forms in the system. • The Sr{sub 3}Ce(PO{sub 4}){sub 2} phosphate is stable at temperatures above 1045 °C.« less

High pressure-high temperature phase diagram of an energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)

DOE PAGES

Dreger, Z. A.; Breshike, C. J.; Gupta, Y. M.

2017-05-08

Raman spectroscopy was used to examine the high pressure-high temperature structural and chemical stability of an insensitive, high-performance energetic crystal – dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50). The phase diagram was determined over 8 GPa and (293-760) K. Under isobaric heating, the melting/decomposition of TKX-50 is preceded by a transformation to two consecutive high-temperature intermediates; a lower-temperature intermediate – diammonium 5,5’-bistetrazole-1,1'-diolate, and a higher-temperature intermediate – dihydroxylammonium 5,5'-bistetrazolate and/or diammonium 5,5'-bistetrazolate. Pressure strongly increases the transition temperatures for these transformations and subsequent decomposition. As a result, significant increase in the chemical stability of TKX-50 and intermediates with pressure was attributed to a suppressionmore » of hydrogen-transfer.« less

Dynamic phase transitions of the Blume-Emery-Griffiths model under an oscillating external magnetic field by the path probability method

NASA Astrophysics Data System (ADS)

Ertaş, Mehmet; Keskin, Mustafa

2015-03-01

By using the path probability method (PPM) with point distribution, we study the dynamic phase transitions (DPTs) in the Blume-Emery-Griffiths (BEG) model under an oscillating external magnetic field. The phases in the model are obtained by solving the dynamic equations for the average order parameters and a disordered phase, ordered phase and four mixed phases are found. We also investigate the thermal behavior of the dynamic order parameters to analyze the nature dynamic transitions as well as to obtain the DPT temperatures. The dynamic phase diagrams are presented in three different planes in which exhibit the dynamic tricritical point, double critical end point, critical end point, quadrupole point, triple point as well as the reentrant behavior, strongly depending on the values of the system parameters. We compare and discuss the dynamic phase diagrams with dynamic phase diagrams that were obtained within the Glauber-type stochastic dynamics based on the mean-field theory.

Structures, phase transitions and microwave dielectric properties of the 6H perovskites Ba 3BSb 2O 9, B=Mg, Ca, Sr, Ba

NASA Astrophysics Data System (ADS)

Ling, Chris D.; Rowda, Budwy; Avdeev, Maxim; Pullar, Robert

2009-03-01

We present a complete temperature-composition phase diagram for Ba 3BSb 2O 9, B=Mg, Ca, Sr, Ba, along with their electrical behavior as a function of B. These compounds have long been recognized as 6H-type perovskites, but (with the exception of B=Mg) their exact structures and properties were unknown due to their low symmetries, temperature-dependent phase transitions, and difficulties in synthesizing pure samples. The full range of possible space group symmetries is observed, from ideal hexagonal P6 3/ mmc to monoclinic C2/ c to triclinic P1¯. Direct second-order transitions between these phases are plausible according to group theory, and no evidence was seen for any further intermediate phases. The phase diagram with respect to temperature and the effective ionic radius of B is remarkably symmetrical for B=Mg, Ca, and Sr. For B=Ba, a first-order phase transition to a locally distorted phase allows a metastable hexagonal phase to persist to lower temperatures than expected before decomposing around 600 K. Electrical measurements revealed that dielectric permittivity corrected for porosity does not change significantly as a function of B and is in a good agreement with the values predicted by the Clausius-Mossotti equation.

Neutron scattering study on the magnetic and superconducting phases of MnP

NASA Astrophysics Data System (ADS)

Yano, Shinichiro; Lancon, Diane; Ronnow, Henrik; Hansen, Thomas; Gardner, Jason

We have performed series of neutron scattering experiments on MnP. MnP has been investigated for decades because of its rich magnetic phase diagram. The magnetic structure of MnP is ferromagnetic (FM) below TC = 291 K. It transforms into a helimagnetic structure at TS = 47 K with a propagation vector q = 0 . 117a* . Superconductivity was found in MnP under pressures of 8 GPa with a TSC around 1 K by J.-G. Cheng. Since Mn-based superconductors are rare, and the superconducting phase occurs in the vicinity of FM, new magnetic and helimagnetic phases, there is a need to understand how the magnetism evolves as one approach the superconducting state. MnP is believed to be a double helix magnetic structure at TS = 47 K. We observed new 2 δ and 3 δ satellite peaks whose intensity are 200 ~ 1000 times smaller than these of 1 δ satellite peaks on the cold triple axis spectrometer SIKA under zero magnetic fields. We also found the periods of helimagnetic structure changes as a function of temperature. If time permits, we will discuss recent experiments under pressure. However, we have complete picture of magnetic structure of this system with and without applied pressure, revealing the interplay between the magnetic and superconducting phases.

Shock Condition Forensics and Cryptic Phase Transformations from Crystallographic Orientation Relationships in Zircon

NASA Astrophysics Data System (ADS)

Timms, N. E.; Erickson, T. M.; Cavosie, A. J.; Pearce, M. A.; Reddy, S. M.; Zanetti, M.; Tohver, E.; Schmieder, M.; Nemchin, A. A.; Wittmann, A.

2016-08-01

We present an approach to constrain pressure and temperature conditions during impact events involving identification of cryptic histories of phase transformations from orientation relationships in shocked zircon, linked to new P-T phase diagrams.

Nature of the first-order liquid-liquid phase transition in supercooled silicon

NASA Astrophysics Data System (ADS)

Zhao, G.; Yu, Y. J.; Tan, X. M.

2015-08-01

The first-order liquid-liquid phase transition in supercooled Si is revisited by long-time first-principle molecular dynamics simulations. As the focus of the present paper, its nature is revealed by analyzing the inherent structures of low-density liquid (LDL) and high-density liquid (HDL). Our results show that it is a transition between a sp3-hybridization LDL and a white-tin-like HDL. This uncovers the origin of the semimetal-metal transition accompanying it and also proves that HDL is the metastable extension of high temperature equilibrium liquid into the supercooled regime. The pressure-temperature diagram of supercooled Si thus can be regarded in some respects as shifted reflection of its crystalline phase diagram.

Phase Diagram of the ABC Model on an Interval

NASA Astrophysics Data System (ADS)

Ayyer, A.; Carlen, E. A.; Lebowitz, J. L.; Mohanty, P. K.; Mukamel, D.; Speer, E. R.

2009-12-01

The three species asymmetric ABC model was initially defined on a ring by Evans, Kafri, Koduvely, and Mukamel, and the weakly asymmetric version was later studied by Clincy, Derrida, and Evans. Here the latter model is studied on a one-dimensional lattice of N sites with closed (zero flux) boundaries. In this geometry the local particle conserving dynamics satisfies detailed balance with respect to a canonical Gibbs measure with long range asymmetric pair interactions. This generalizes results for the ring case, where detailed balance holds, and in fact the steady state measure is known, only for the case of equal densities of the different species: in the latter case the stationary states of the system on a ring and on an interval are the same. We prove that in the limit N→∞ the scaled density profiles are given by (pieces of) the periodic trajectory of a particle moving in a quartic confining potential. We further prove uniqueness of the profiles, i.e., the existence of a single phase, in all regions of the parameter space (of average densities and temperature) except at low temperature with all densities equal; in this case a continuum of phases, differing by translation, coexist. The results for the equal density case apply also to the system on the ring, and there extend results of Clincy et al.

Oxygen potentials and phase equilibria in the system Ca–Co–O and thermodynamic properties of Ca{sub 3}Co{sub 2}O{sub 6} and Ca{sub 3}Co{sub 4}O{sub 9.163}

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

Jacob, K.T., E-mail: katob@materials.iisc.ernet.in; Gupta, Preeti

2015-01-15

Oxygen potentials established by the equilibrium between three condensed phases, CaO{sub ss}+CoO{sub ss}+Ca{sub 3}Co{sub 2}O{sub 6} and CoO{sub ss}+Ca{sub 3}Co{sub 2}O{sub 6}+Ca{sub 3}Co{sub 3.93+α}O{sub 9.36−δ}, are measured as a function of temperature using solid-state electrochemical cells incorporating yttria-stabilized zirconia as the electrolyte and pure oxygen as the reference electrode. Cation non-stoichiometry and oxygen non-stoichiometry in Ca{sub 3}Co{sub 3.93+α}O{sub 9.36−δ} are determined using different techniques under defined conditions. Decomposition temperatures and thermodynamic properties of Ca{sub 3}Co{sub 2}O{sub 6} and Ca{sub 3}Co{sub 4}O{sub 9.163} are calculated from the results. The standard entropy and enthalpy of formation of Ca{sub 3}Co{sub 2}O{sub 6} atmore » 298.15 K are evaluated. Using thermodynamic data from this study and auxiliary information from the literature, phase diagram for the ternary system Ca–Co–O is computed. Isothermal sections at representative temperatures are displayed to demonstrate the evolution of phase relations with temperature. - Graphical abstract: Isothermal section of the phase diagram of the system Ca–Co–O at 1250 K. - Highlights: • Improved definition of cation and oxygen nonstoichiometry of Ca{sub 3}Co{sub 3.93+α}O{sub 9.36−δ}. • Measurement of Δμ{sub O{sub 2}} associated with two 3-phase fields as a function of temperature. • Use of solid-state electrochemical cells for accurate measurement of Δμ{sub O{sub 2}}. • Decomposition temperatures and thermodynamic properties for ternary oxides. • Characterization of ternary phase diagram of the system Ca–Co–O.« less

Phase Diagram of an Ethylene Glycol-Hexamethylphosphorotriamide System

NASA Astrophysics Data System (ADS)

Solonina, I. A.; Rodnikova, M. N.; Kiselev, M. R.; Khoroshilov, A. V.

2018-02-01

The phase diagram of an ethylene glycol (EG)-hexamethylphosphorotriamide (HMPT) system is studied over two wide temperature intervals (+25°C…-90°C…+40°C) and (-150°C…+40°C) by means of differential scanning calorimetry using INTERTECH DSC Q100 and METTLER TA4000 DSC instruments (Switzerland) in the DSC30 mode with variable cooling/heating rates. Substantial overcooling of the liquid phase, a glass transition, and different types of interaction are observed in the system. No thermal effects are observed in intermediate range of concentrations during the slow cooling/heating processes, and the system remains liquid until the glass transition. The presence of such a metastable phase is attributed to a sharp rise in the viscosity of the system due to different kinds of interaction between the components. HMPT: 2EG and HMPT: EG compounds with crystallization temperatures of +5 and -0.5°C, respectively, are observed upon rapid cooling and slow heating. Changes in enthalpy are calculated for all of the observed thermal effects. The distinction from the phase diagram of H2O-HMFT (literary data) is explained by the difference in the interactions between system components and by the structural differences between EG and H2O.

Critical point analysis of phase envelope diagram

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

Soetikno, Darmadi; Siagian, Ucok W. R.; Kusdiantara, Rudy, E-mail: rkusdiantara@s.itb.ac.id

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,more » 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.« less

Signatures of non-Abelian anyons in the thermodynamics of an interacting fermion model

NASA Astrophysics Data System (ADS)

Borcherding, Daniel; Frahm, Holger

2018-05-01

The contribution of anyonic degrees of freedom emerging in the non-Abelian spin sector of a one-dimensional system of interacting fermions carrying both spin and SU(N f ) orbital degrees of freedom to the thermodynamic properties of the latter is studied based on the exact solution of the model. For sufficiently small temperatures and magnetic fields the anyons appear as zero energy modes localized at the massive kink excitations (Tsvelik 2014 Phys. Rev. Lett. 113 066401). From their quantum dimension they are identified as spin- anyons. The density of kinks (and anyons) can be controlled by an external magnetic field leading to the formation of a collective state of these anyons described by a parafermion conformal field theory for large fields. Based on the numerical analysis of the thermodynamic Bethe ansatz equations we propose a phase diagram for the anyonic modes.

Non-conserved magnetization operator and 'fire-and-ice' ground states in the Ising-Heisenberg diamond chain

NASA Astrophysics Data System (ADS)

Torrico, Jordana; Ohanyan, Vadim; Rojas, Onofre

2018-05-01

We consider the diamond chain with S = 1/2 XYZ vertical dimers which interact with the intermediate sites via the interaction of the Ising type. We also suppose all four spins form the diamond-shaped plaquette to have different g-factors. The non-uniform g-factors within the quantum spin dimer as well as the XY-anisotropy of the exchange interaction lead to the non-conserving magnetization for the chain. We analyze the effects of non-conserving magnetization as well as the effects of the appearance of negative g-factors among the spins from the unit cell. A number of unusual frustrated states for ferromagnetic couplings and g-factors with non-uniform signs are found out. These frustrated states generalize the "half-fire-half-ice" state introduced in reference Yin et al. (2015). The corresponding zero-temperature ground state phase diagrams are presented.

Low-temperature behavior of the quark-meson model

NASA Astrophysics Data System (ADS)

Tripolt, Ralf-Arno; Schaefer, Bernd-Jochen; von Smekal, Lorenz; Wambach, Jochen

2018-02-01

We revisit the phase diagram of strong-interaction matter for the two-flavor quark-meson model using the functional renormalization group. In contrast to standard mean-field calculations, an unusual phase structure is encountered at low temperatures and large quark chemical potentials. In particular, we identify a regime where the pressure decreases with increasing temperature and discuss possible reasons for this unphysical behavior.

[Critical phenomena, phase equilibria, and the temperature and structural optimum of homeostasis, as revealed by a model system water-biopolymer-electrolyte].

PubMed

Rozhkov, S P

2005-01-01

Equations of spinodal and two quasispinodals corresponding to critical and supercritical phase transitions leading to a rise of different dynamic structures of solution in the phase diagram of a model system water-biopolymer-electrolyte were obtained. The section of the phase diagram was considered where there exists the probability of quasi-equilibrium monomer-cluster and the principle of water-ion homeostasis is realized. Based on these results, a possible mechanism of origination of unspecific adaptation reactions of a biomolecular system at the stage of chemical evolution was suggested.

Synthesis of monoclinic IrTe 2 under high pressure and its physical properties

DOE PAGES

Li, X.; Yan, J. -Q.; Singh, D. J.; ...

2015-10-12

In a pressure-temperature (P-T) diagram for synthesizing IrTe 2 compounds, the well-studied trigonal (H) phase with the CdI 2-type structure is stable at low pressures. The superconducting cubic (C) phase can be synthesized under higher temperatures and pressures. A rhombohedral phase with the crystal structure similar to the C phase can be made at ambient pressure; but the phase contains a high concentration of Ir deficiency. Here, we report that a rarely studied monoclinic (M) phase can be stabilized in narrow ranges of pressure and temperature in this P-T diagram. Moreover, the peculiar crystal structure of the M-IrTe 2 eliminatesmore » the tendency to form Ir-Ir dimers found in the H phase. The M phase has been fully characterized by structural determination and measurements of electrical resistivity, thermoelectric power, DC magnetization, and specific heat. These physical properties have been compared with those in the H and C phases of Ir 1-xTe 2. Finally, we present magnetic and transport properties and specific heat of the M-IrTe 2 can be fully justified by calculations with the density-functional theory.« less

The Effect of AOT and Octanoic Acid on the Formation of Stable Water-in-diesel Microemulsion

NASA Astrophysics Data System (ADS)

Zhang, Yue; Misran, Misni Bin; Wang, Zhicheng; Zhang, Yu

2017-05-01

Sodium bis(2-ethylhexyl)sulfosuccinate (AOT) and octanoic acid (OA) were used as surfactants to prepare water-in-diesel microemulsion. The effect of mixed surfactants ratio on the phase behavior of water-in-diesel microemulsion was investigated. The R0-T plot phase diagrams for the diesel/AOT and OA/water system with different surfactant ratios were constructed at 30-80 °C. The results indicate that the largest single phase region could be obtained when OA to AOT molar ratio was 1. The temperature had a significant influence on phase transformation behavior. The single phase separated into two immiscible phases with the increase of temperature when R0 value was above 10. Compared with applying AOT alone, mixing AOT with appropriate amount of OA is benefit to form smaller nanosized W/O droplets. The determination of particle size was performed to verify the phase transformation behavior, and the results were consistent with the phase diagrams.

Investigation of phase diagrams for cylindrical Ising nanotube using cellular automata

NASA Astrophysics Data System (ADS)

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.

Prediction of Microstructure in HAZ of Welds

NASA Astrophysics Data System (ADS)

Khurana, S. P.; Yancey, R.; Jung, G.

2004-06-01

A modeling technique for predicting microstructure in the heat-affected zone (HAZ) of the hypoeutectoid steels is presented. This technique aims at predicting the phase fractions of ferrite, pearlite, bainite and martensite present in the HAZ after the cool down of a weld. The austenite formation kinetics and austenite decomposition kinetics are calculated using the transient temperature profile. The thermal profile in the weld and the HAZ is calculated by finite-element analysis (FEA). Two kinds of austenite decomposition models are included. The final phase fractions are predicted with the help of a continuous cooling transformation (CCT) diagram of the material. In the calculation of phase fractions either the experimental CCT diagram or the mathematically calculated CCT diagram can be used.

Proceedings of RIKEN BNL Resarch Center Workshop: Fluctuations, Correlations and RHIC Low Energy Runs

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

Karsch, F.; Kojo, T.; Mukherjee, S.

Most of our visible universe is made up of hadronic matter. Quantum Chromodynamics (QCD) is the theory of strong interaction that describes the hadronic matter. However, QCD predicts that at high enough temperatures and/or densities ordinary hadronic matter ceases to exist and a new form of matter is created, the so-called Quark Gluon Plasma (QGP). Non-perturbative lattice QCD simulations shows that for high temperature and small densities the transition from the hadronic to the QCD matter is not an actual phase transition, rather it takes place via a rapid crossover. On the other hand, it is generally believed that atmore » zero temperature and high densities such a transition is an actual first order phase transition. Thus, in the temperature-density phase diagram of QCD, the first order phase transition line emanating from the zero temperature high density region ends at some higher temperature where the transition becomes a crossover. The point at which the first order transition line turns into a crossover is a second order phase transition point belonging to three dimensional Ising universality class. This point is known as the QCD Critical End Point (CEP). For the last couple of years the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory has been performing experiments at lower energies in search of the elusive QCD CEP. In general critical behaviors are manifested through appearance of long range correlations and increasing fluctuations associated with the presence of mass-less modes in the vicinity of a second order phase transition. Experimental signatures of the CEP are likely to be found in observables related to fluctuations and correlations. Thus, one of the major focuses of the RHIC low energy scan program is to measure various experimental observables connected to fluctuations and correlations. On the other hand, with the start of the RHIC low energy scan program, a flurry of activities are taking place to provide solid theoretical background for the search of the CEP using observables related to fluctuations and correlations. While new data are pouring in from the RHIC low energy scan program, many recent advances have also been made in the phenomenological and lattice gauge theory sides in order to have a better theoretical understanding of the wealth of new data. This workshop tried to create a synergy between the experimental, phenomenological and lattice QCD aspects of the fluctuation and correlation related studies of the RHIC low energy scan program. The workshop brought together all the leading experts from related fields under the same forum to share new ideas among themselves in order to streamline the continuing search of CEP in the RHIC low energy scan program.« less

The Compressed Baryonic Matter Experiment at FAIR

NASA Astrophysics Data System (ADS)

Senger, Peter

Substantial experimental and theoretical efforts worldwide are devoted to explore the phase diagram of strongly interacting matter. At top RHIC and LHC energies, the QCD phase diagram is studied at very high temperatures and very low net-baryon densities. These conditions presumably existed in the early universe about a microsecond after the big bang. For larger net-baryon densities and lower temperatures, it is expected that the QCD phase diagram exhibits a rich structure such as a critical point, a first order phase transition between hadronic and partonic matter, or new phases like quarkyonic matter. The experimental discovery of these prominent landmarks of the QCD phase diagram would be a major breakthrough in our understanding of the properties of nuclear matter. The Compressed Baryonic Matter (CBM) experiment will be one of the major scientific pillars of the future Facility for Antiproton and Ion Research (FAIR) in Darmstadt. The goal of the CBM research program is to explore the QCD phase diagram in the region of high baryon densities using high-energy nucleus-nucleus collisions. This includes the study of the equation-of-state of nuclear matter at neutron star core densities, and the search for the deconfinement and chiral phase transitions. The CBM detector is designed to measure rare diagnostic probes such as multi-strange hyperons, charmed particles and vector mesons decaying into lepton pairs with unprecedented precision and statistics. Most of these particles will be studied for the first time in the FAIR energy range. In order to achieve the required precision, the measurements will be performed at very high reaction rates of 100 kHz to 10 MHz. This requires very fast and radiation-hard detectors, and a novel data read-out and analysis concept based on free streaming front-end electronics and a high-performance computing cluster for online event selection. The layout, the physics performance, and the status of the proposed CBM experimental facility will be discussed.

Magnetic properties of the mixed ferro-ferrimagnets composed of Prussian blue analogs with (AxB1 x)yC

NASA Astrophysics Data System (ADS)

Hu, Hongliang; Xin, Zihua; Liu, Weijie

2006-09-01

The phase diagrams of the mixed ferro-ferrimagnets composed of Prussian blue analogs with (AxB1 x)yC, consisting of spins S=1, S=5/2 and S=3/2, are investigated by the use of the effective-field theory with the correlations based on Ising model. The phase diagrams which are related to experimental work of molecule-based ferro-ferrimagnets (NiIIxMnII1 x)1.5[CrIII(CN)6] are obtained. The magnetic properties such as magnetization, the critical temperature, the compensation temperature, internal energy and specific heat are also calculated.

First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions

NASA Astrophysics Data System (ADS)

Bechtel, Jonathon S.; Van der Ven, Anton

2018-04-01

Halide substitution gives rise to a tunable band gap as a function of composition in halide perovskite materials. However, photoinduced phase segregation, observed at room temperature in mixed halide A Pb (IxBr1-x) 3 systems, limits open circuit voltages and decreases photovoltaic device efficiencies. We investigate equilibrium phase stability of orthorhombic P n m a γ -phase CsM (XxY1-x) 3 perovskites where M is Pb or Sn, and X and Y are Br, Cl, or I. Finite-temperature phase diagrams are constructed using a cluster expansion effective Hamiltonian parameterized from first-principles density-functional-theory calculations. Solid solution phases for CsM (IxBr1-x) 3 and CsM (BrxCl1-x) 3 are predicted to be stable well below room temperature while CsM (IxCl1-x) 3 systems have miscibility gaps that extend above 400 K. The height of the miscibility gap correlates with the difference in volume between end members. Also layered ground states are found on the convex hull at x =2 /3 for CsSnBr2Cl ,CsPbI2Br , and CsPbBrCl2. The impact of these ground states on the finite temperature phase diagram is discussed in the context of the experimentally observed photoinduced phase segregation.

Phase stability in nanoscale material systems: extension from bulk phase diagrams

NASA Astrophysics Data System (ADS)

Bajaj, Saurabh; Haverty, Michael G.; Arróyave, Raymundo; Goddard Frsc, William A., III; Shankar, Sadasivan

2015-05-01

Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions.Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01535a

Martensitic transformation and phase diagram in ternary Co-V-Ga Heusler alloys

NASA Astrophysics Data System (ADS)

Xu, Xiao; Nagashima, Akihide; Nagasako, Makoto; Omori, Toshihiro; Kanomata, Takeshi; Kainuma, Ryosuke

2017-03-01

We report the martensitic transformation behavior in Co-V-Ga Heusler alloys. Thermoanalysis and thermomagnetization measurements were conducted to observe the martensitic transformation. By using a transmission electron microscope and an in situ X-ray diffractometer, martensitic transformation was found to occur from the L21 Heusler parent phase to the D022 martensite phase. Phase diagrams were determined for two pseudo-binary sections where martensitic transformation was detected. Magnetic properties, including the Curie temperatures and spontaneous magnetization of the parent phase, were also investigated. The magnetic properties showing behaviors different from those of NiMn-based alloys were found.

Time temperature transformation diagram for secondary crystal products of Co-based Co-Fe-B-Si-Nb-Mn soft magnetic nanocomposite

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

DeGeorge, V., E-mail: vdegeorge@cmu.edu; Zoghlin, E.; Keylin, V.

2015-05-07

Secondary crystallization is the subject of much investigation in magnetic amorphous and nanocomposites (MANCs) as it limits the long term and thermal stability of their operation in device applications, including power electronics, sensors, and electric motors. Secondary crystal products [Blazquez et al., Philos. Mag. Lett. 82(7), 409–417 (2002); Ohodnicki et al., Phys. Rev. B 78, 144414 (2008); Willard et al., Metall. Mater. Trans. A 38, 725 (2007)], nanostructure and crystallization kinetics [Hsiao et al., IEEE Trans. Magn. 38(5), 3039 (2002); McHenry et al., Scr. Mater. 48(7), 881 (2003)], and onset temperatures and activation energies [Ohodnicki et al., Acta. Mater. 57,more » 87 (2009); Long et al., J. Appl. Phys. 101, 09N114 (2007)] at constant heating have been reported for similar alloys. However, a time-temperature-transformation (TTT) diagram for isothermal crystallization, more typical of application environments, has not been reported in literature. Here, a TTT diagram for the Co based, Co-Fe-Si-Nb-B-Mn MANC system is presented, along with a method for determining such. The method accounts for the presence of primary crystal phases and yields crystal fraction of secondary phase(s) by using a novel four stage heating profile. The diagram, affirmed by Kissinger activation energy analysis, reports thermal stability of the MANC for millennia at conventional device operating temperatures, and stability limits less than a minute at elevated temperatures. Both extremes are necessary to be able to avoid secondary crystalline products and establish operating limits for this mechanically attractive, high induction soft magnetic nanocomposite.« less

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

Lin, Fei; Maier, T. A.; Scarola, V. W.

The extended Bose-Hubbard model captures the essential properties of a wide variety of physical systems including ultracold atoms and molecules in optical lattices, Josephson junction arrays, and certain narrow band superconductors. It exhibits a rich phase diagram including a supersolid phase where a lattice solid coexists with a superfluid. We use quantum Monte Carlo to study the supersolid part of the phase diagram of the extended Bose-Hubbard model on the simple cubic lattice. We add disorder to the extended Bose-Hubbard model and find that the maximum critical temperature for the supersolid phase tends to be suppressed by disorder. But wemore » also find a narrow parameter window in which the supersolid critical temperature is enhanced by disorder. Our results show that supersolids survive a moderate amount of spatial disorder and thermal fluctuations in the simple cubic lattice.« less

Phase diagram, chemical stability and physical properties of the solid-solution Ba{sub 4}Nb{sub 2-x}Ta{sub x}O{sub 9}

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

Dunstan, Matthew T., E-mail: m.dunstan@chem.usyd.edu.au; Southon, Peter D.; Kepert, Cameron J.

Through the construction of the Ba{sub 4}Nb{sub 2-x}Ta{sub x}O{sub 9} phase diagram, it was discovered that the unique high-temperature {gamma} phase is a thermodynamic intermediate between the low-temperature {alpha} phase (Sr{sub 4}Ru{sub 2}O{sub 9}-type) and a 6H-perovskite. Refined site occupancies for the {gamma} phase across the Ba{sub 4}Nb{sub 2-x}Ta{sub x}O{sub 9} solid-solution indicate that Nb preferentially occupies the tetrahedral sites over the octahedral sites in the structure. When annealed in a CO{sub 2}-rich atmosphere, all of the phases studied absorb large amounts of CO{sub 2} at high temperatures between {approx}700 and 1300 K. In situ controlled-atmosphere diffraction studies show thatmore » this behaviour is linked to the formation of BaCO{sub 3} on the surface of the material, accompanied by a Ba{sub 5}(Nb,Ta){sub 4}O{sub 15} impurity phase. In situ diffraction in humid atmospheres also confirms that these materials hydrate below {approx}1273K, and that this plays a critical role in the various reconstructive phase transitions as well as giving rise to proton conduction. - Graphical abstract: Thermodynamic phase diagram of Ba{sub 4}Nb{sub 2-x}Ta{sub x}O{sub 9}. Highlights: > {gamma}-Ba{sub 4}Nb{sub 2}O{sub 9} phase is a structural intermediate between the {alpha} and 6H-perovskite phases. > Ba{sub 4}Nb{sub 2}O{sub 9} and Ba{sub 4}Ta{sub 2}O{sub 9} decompose at high temperatures in the presence of CO{sub 2}. > These materials all absorb between 5% and 6% of CO{sub 2} by mass between {approx}800 and 1200 K.« less

Chemical interactions and thermodynamic studies in aluminum alloy/molten salt systems

NASA Astrophysics Data System (ADS)

Narayanan, Ramesh

The recycling of aluminum and aluminum alloys such as Used Beverage Container (UBC) is done under a cover of molten salt flux based on (NaCl-KCl+fluorides). The reactions of aluminum alloys with molten salt fluxes have been investigated. Thermodynamic calculations are performed in the alloy/salt flux systems which allow quantitative predictions of the equilibrium compositions. There is preferential reaction of Mg in Al-Mg alloy with molten salt fluxes, especially those containing fluorides like NaF. An exchange reaction between Al-Mg alloy and molten salt flux has been demonstrated. Mg from the Al-Mg alloy transfers into the salt flux while Na from the salt flux transfers into the metal. Thermodynamic calculations indicated that the amount of Na in metal increases as the Mg content in alloy and/or NaF content in the reacting flux increases. This is an important point because small amounts of Na have a detrimental effect on the mechanical properties of the Al-Mg alloy. The reactions of Al alloys with molten salt fluxes result in the formation of bluish purple colored "streamers". It was established that the streamer is liquid alkali metal (Na and K in the case of NaCl-KCl-NaF systems) dissipating into the melt. The melts in which such streamers were observed are identified. The metal losses occurring due to reactions have been quantified, both by thermodynamic calculations and experimentally. A computer program has been developed to calculate ternary phase diagrams in molten salt systems from the constituting binary phase diagrams, based on a regular solution model. The extent of deviation of the binary systems from regular solution has been quantified. The systems investigated in which good agreement was found between the calculated and experimental phase diagrams included NaF-KF-LiF, NaCl-NaF-NaI and KNOsb3-TINOsb3-LiNOsb3. Furthermore, an insight has been provided on the interrelationship between the regular solution parameters and the topology of the phase diagram. The isotherms are flat (i.e. no skewness) when the regular solution parameters are zero. When the regular solution parameters are non-zero, the isotherms are skewed. A regular solution model is not adequate to accurately model the molten salt systems used in recycling like NaCl-KCl-LiF and NaCl-KCl-NaF.

Leidenfrost phenomenon on conical surfaces

NASA Astrophysics Data System (ADS)

Hidalgo-Caballero, S.; Escobar-Ortega, Y.; Pacheco-Vázquez, F.

2016-09-01

The Leidenfrost state is typically studied by placing droplets on flat or slightly curved surfaces. Here this phenomenon is investigated by depositing water in hot conical bowls. We found that this phase exists even for large amounts of liquid in very narrow cones without considerable effect of the confinement on the Leidenfrost transition temperature TL. At a fixed temperature, T >TL , the total evaporation time τ has a nonmonotonic dependence on the angle of confinement θ : for large volumes (˜20 ml) on flat surfaces (θ ˜0∘ ), vapor chimneys appear and accelerate the evaporation rate, their frequency diminishes as θ augments and becomes zero at a certain angle θc, at which τ reaches its maximum value; then, τ decreases again at larger angles because the vapor layer holding up the water becomes thinner due to the increase of hydrostatic pressure and because the geometry facilitates the vapor expulsion along the conical wall. For small volumes (˜1 ml), surface tension mainly determines the drop curvature and the lifetime is practically independent of θ . Different chimney regimes and oscillation patterns were observed and summarized in a phase diagram. Finally, we developed a simple model to decipher the shape adopted by the liquid volume and its evolution as a function of time, and the predictions are in good agreement with the experimental results.

Phase diagram and thermal expansion measurements on the system URu 2–xFe xSi 2

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

Ran, Sheng; Wolowiec, Christian T.; Jeon, Inho

Thermal expansion, electrical resistivity, magnetization, and specific heat measurements were performed on URu 2–xFe xSi 2 single crystals for various values of Fe concentration x in both the hidden-order (HO) and large-moment antiferromagnetic (LMAFM) regions of the phase diagram. Our results show that the paramagnetic (PM) to HO and LMAFM phase transitions are manifested differently in the thermal expansion coefficient. The uniaxial pressure derivatives of the HO/LMAFM transition temperature T0 change dramatically when crossing from the HO to the LMAFM phase. The energy gap also changes consistently when crossing the phase boundary. In addition, for Fe concentrations at x c≈more » 0.1, we observe two features in the thermal expansion upon cooling, one that appears to be associated with the transition from the PM to the HO phase and another one at lower temperature that may be due to the transition from the HO to the LMAFM phase.« less

Phase diagram and thermal expansion measurements on the system URu 2–xFe xSi 2

DOE PAGES

Ran, Sheng; Wolowiec, Christian T.; Jeon, Inho; ...

2016-11-08

Thermal expansion, electrical resistivity, magnetization, and specific heat measurements were performed on URu 2–xFe xSi 2 single crystals for various values of Fe concentration x in both the hidden-order (HO) and large-moment antiferromagnetic (LMAFM) regions of the phase diagram. Our results show that the paramagnetic (PM) to HO and LMAFM phase transitions are manifested differently in the thermal expansion coefficient. The uniaxial pressure derivatives of the HO/LMAFM transition temperature T0 change dramatically when crossing from the HO to the LMAFM phase. The energy gap also changes consistently when crossing the phase boundary. In addition, for Fe concentrations at x c≈more » 0.1, we observe two features in the thermal expansion upon cooling, one that appears to be associated with the transition from the PM to the HO phase and another one at lower temperature that may be due to the transition from the HO to the LMAFM phase.« less

Ternary phase equilibria in transition metal-boron-carbon-silicon systems. Part I. Related binary systems, Volume III. Systems Mo-B and W-B. Technical documentary report, 1 November 1964-1 June 1965

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

Rudy, E.; Windisch.

1965-07-01

On the basis of X-ray, melting point, metallographic, and differential thermoanalytical studies on molybdenum-boron and tungsten-boron alloys, constitution diagrams for both binary systems are presented. In the high temperature regions, the newly established phase diagrams differ significantly from previously reported systems. The results are discussed and compared with available literature data.

Phases of a stack of membranes in a large number of dimensions of configuration space

NASA Astrophysics Data System (ADS)

Borelli, M. E.; Kleinert, H.

2001-05-01

The phase diagram of a stack of tensionless membranes with nonlinear curvature energy and vertical harmonic interaction is calculated exactly in a large number of dimensions of configuration space. At low temperatures, the system forms a lamellar phase with spontaneously broken translational symmetry in the vertical direction. At a critical temperature, the stack disorders vertically in a meltinglike transition. The critical temperature is determined as a function of the interlayer separation l.

Magnetic phase diagram of ErGe 1-xSi x (0

NASA Astrophysics Data System (ADS)

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 < x < 1) has been deduced from the powder neutron diffraction investigation of the magnetic structure of several samples in the 1.5-15 K range. These compounds present an antiferromagnetic behaviour with 7.2 < TN < 11.5 K. Four magnetic phases are present: two that are commensurate with the crystal lattice (wavevectors (1/2,0,1/2) and (0,0,1/2) and two incommensurate (wavevectors (0,0, kz and ( k' x,0, k' z) with a slight deviation of kx, k' x and k' z from 1/2). Whatever x, an incommensurate phase appears below TN, the wavevector being (0,0, kz) for x < 0.40 and ( k' x,0, k' z) for x > 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.

Irreversible phase transitions due to laser-based T-jump heating of precursor Eu:ZrO{sub 2}/Tb:Y{sub 2}O{sub 3} core/shell nanoparticles

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

Gunawidjaja, Ray; Diez-y-Riega, Helena; Eilers, Hergen, E-mail: eilers@wsu.edu

2015-09-15

Amorphous precursors of Eu-doped-ZrO{sub 2}/Tb-doped-Y{sub 2}O{sub 3} (p-Eu:ZrO{sub 2}/p-Tb:Y{sub 2}O{sub 3}) core/shell nanoparticles are rapidly heated to temperatures between 200 °C and 950 °C for periods between 2 s and 60 s using a CO{sub 2} laser. During this heating process the nanoparticles undergo irreversible phase changes. The fluorescence spectra due to Eu{sup 3+} dopants in the core and Tb{sup 3+} dopants in the shell are used to identify distinct phases within the material and to generate time/temperature phase diagrams. Such phase diagrams can potentially help to determine unknown time/temperature histories in thermosensor applications. - Graphical abstract: A CO{sub 2}more » laser is used for rapid heating of p-Eu:ZrO{sub 2}/p-Tb:Y{sub 2}O{sub 3} core/shell nanoparticles. Optical spectra are used to identify distinct phases and to determine its thermal history. - Highlights: • Synthesized oxide precursors of lanthanide doped core/shell nanoparticles. • Heated core/shell nanoparticles via laser-based T-jump technique. • Observed time- and temperature-dependent irreversible phase transition.« less

On the use of the energy probability distribution zeros in the study of phase transitions

NASA Astrophysics Data System (ADS)

Mól, L. A. S.; Rodrigues, R. G. M.; Stancioli, R. A.; Rocha, J. C. S.; Costa, B. V.

2018-04-01

This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition function zeros and has been shown to be extremely efficient to precisely locate phase transition temperatures. It is based on an iterative method in such a way that the transition temperature can be approached at will. The iterative method will be detailed and some convergence issues that has been observed in its application to the 2D Ising model and to an artificial spin ice model will be shown, together with ways to circumvent them.

Manual. According to the Calculation of Wires and Cables,

DTIC Science & Technology

1980-04-23

Tpezxaaaro TON. As, C Kay: (1). Designation. t2). Designation. (3). Current (permanent. Voltage constant. (4). Currant ivariable/ alternating . Voltage is the...variable/ alternating , general designatior. (5). Current variable/ alternating three-phase 5C Hz. (6). Ez. (7). Zero line (neutral). It is allcwed/assumed...diagrams of powsr supply iz is allowed/assumed high-voltage switch to dapict, as it is shown. (10). iinuings by relay, contactor and magnetic starter. It

Computer code for preliminary sizing analysis of axial-flow turbines

NASA Technical Reports Server (NTRS)

Glassman, Arthur J.

1992-01-01

This mean diameter flow analysis uses a stage average velocity diagram as the basis for the computational efficiency. Input design requirements include power or pressure ratio, flow rate, temperature, pressure, and rotative speed. Turbine designs are generated for any specified number of stages and for any of three types of velocity diagrams (symmetrical, zero exit swirl, or impulse) or for any specified stage swirl split. Exit turning vanes can be included in the design. The program output includes inlet and exit annulus dimensions, exit temperature and pressure, total and static efficiencies, flow angles, and last stage absolute and relative Mach numbers. An analysis is presented along with a description of the computer program input and output with sample cases. The analysis and code presented herein are modifications of those described in NASA-TN-D-6702. These modifications improve modeling rigor and extend code applicability.

Particle formation and ordering in strongly correlated fermionic systems: Solving a model of quantum chromodynamics

DOE PAGES

Azaria, P.; Konik, R. M.; Lecheminant, P.; ...

2016-08-03

In our paper we study a (1+1)-dimensional version of the famous Nambu–Jona-Lasinio model of quantum chromodynamics (QCD2) both at zero and at finite baryon density. We use nonperturbative techniques (non-Abelian bosonization and the truncated conformal spectrum approach). When the baryon chemical potential, μ, is zero, we describe the formation of fermion three-quark (nucleons and Δ baryons) and boson (two-quark mesons, six-quark deuterons) bound states. We also study at μ=0 the formation of a topologically nontrivial phase. When the chemical potential exceeds the critical value and a finite baryon density appears, the model has a rich phase diagram which includes phasesmore » with a density wave and superfluid quasi-long-range (QLR) order, as well as a phase of a baryon Tomonaga-Luttinger liquid (strange metal). Finally, the QLR order results in either a condensation of scalar mesons (the density wave) or six-quark bound states (deuterons).« less

Nematic quantum critical point without magnetism in FeSe1-xSx superconductors.

PubMed

Hosoi, Suguru; Matsuura, Kohei; Ishida, Kousuke; Wang, Hao; Mizukami, Yuta; Watashige, Tatsuya; Kasahara, Shigeru; Matsuda, Yuji; Shibauchi, Takasada

2016-07-19

In most unconventional superconductors, the importance of antiferromagnetic fluctuations is widely acknowledged. In addition, cuprate and iron-pnictide high-temperature superconductors often exhibit unidirectional (nematic) electronic correlations, including stripe and orbital orders, whose fluctuations may also play a key role for electron pairing. In these materials, however, such nematic correlations are intertwined with antiferromagnetic or charge orders, preventing the identification of the essential role of nematic fluctuations. This calls for new materials having only nematicity without competing or coexisting orders. Here we report systematic elastoresistance measurements in FeSe1-xSx superconductors, which, unlike other iron-based families, exhibit an electronic nematic order without accompanying antiferromagnetic order. We find that the nematic transition temperature decreases with sulfur content x; whereas, the nematic fluctuations are strongly enhanced. Near [Formula: see text], the nematic susceptibility diverges toward absolute zero, revealing a nematic quantum critical point. The obtained phase diagram for the nematic and superconducting states highlights FeSe1-xSx as a unique nonmagnetic system suitable for studying the impact of nematicity on superconductivity.

A unified effective-field renormalization-group framework approach for the quenched diluted Ising models

NASA Astrophysics Data System (ADS)

de Albuquerque, Douglas F.; Fittipaldi, I. P.

1994-05-01

A unified effective-field renormalization-group framework (EFRG) for both quenched bond- and site-diluted Ising models is herein developed by extending recent works. The method, as in the previous works, follows up the same strategy of the mean-field renormalization-group scheme (MFRG), and is achieved by introducing an alternative way for constructing classical effective-field equations of state, based on rigorous Ising spin identities. The concentration dependence of the critical temperature, Tc(p), and the critical concentrations of magnetic atoms, pc, at which the transition temperature goes to zero, are evaluated for several two- and three-dimensional lattice structures. The obtained values of Tc and pc and the resulting phase diagrams for both bond and site cases are much more accurate than those estimated by the standard MFRG approach. Although preserving the same level of simplicity as the MFRG, it is shown that the present EFRG method, even by considering its simplest size-cluster version, provides results that correctly distinguishes those lattices that have the same coordination number, but differ in dimensionality or geometry.

Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures

NASA Astrophysics Data System (ADS)

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.

Stability hierarchy between Piracetam forms I, II, and III from experimental pressure-temperature diagrams and topological inferences.

PubMed

Toscani, Siro; Céolin, René; Minassian, Léon Ter; Barrio, Maria; Veglio, Nestor; Tamarit, Josep-Lluis; Louër, Daniel; Rietveld, Ivo B

2016-01-30

The trimorphism of the active pharmaceutical ingredient piracetam is a famous case of polymorphism that has been frequently revisited by many researchers. The phase relationships between forms I, II, and III were ambiguous because they seemed to depend on the heating rate of the DSC and on the history of the samples or they have not been observed at all (equilibrium II-III). In the present paper, piezo-thermal analysis and high-pressure differential thermal analysis have been used to elucidate the positions of the different solid-solid and solid-liquid equilibria. The phase diagram, involving the three solid phases, the liquid phase and the vapor phase, has been constructed. It has been shown that form III is the high-pressure, low-temperature form and the stable form at room temperature. Form II is stable under intermediary conditions and form I is the low pressure, high temperature form, which possesses a stable melting point. The present paper demonstrates the strength of the topological approach based on the Clapeyron equation and the alternation rule when combined with high-pressure measurements. Copyright © 2015 Elsevier B.V. All rights reserved.

Effect of Interaction on the Majorana Zero Modes in the Kitaev Chain at Half Filling

NASA Astrophysics Data System (ADS)

Li, Zhidan; Han, Qiang

2018-04-01

The one dimension interacting Kitaev chain at half filling is studied. The symmetry of the Hamiltonian is examined by dual transformations and various physical quantities as functions of the fermion-fermion interaction $U$ are calculated systematically using the density matrix renormalization group method. A special value of interaction $U_p$ is revealed in the topological region of the phase diagram. We show that at $U_p$ the ground states are strictly two-fold degenerate even though the chain length is finite and the zero-energy peak due to the Majorana zero modes is maximally enhanced and exactly localized at the end sites. $U_p$ may be attractive or repulsive depending on other system parameters. We also give a qualitative understanding of the effect of interaction under the self-consistent mean field framework.

Specific heat of normal and superfluid3He

NASA Astrophysics Data System (ADS)

Alvesalo, T. A.; Haavasoja, T.; Manninen, M. T.

1981-11-01

Extensive measurements of the heat capacity of liquid 3 He in the normal and superfluid phases are reported. The experiments range from 0.8 to 10 mK and cover pressures from 0 to 32.5 bar in zero magnetic field. The phase diagram of 3 He, based on the platinum NMR temperature scale, is presented. In the normal liquid at low pressures and near the superfluid transition T c an excess specific heat is found. The effective mass m* of3He is at all pressures about 30% smaller than the values reported earlier. The calculated Fermi liquid parameters F0 and F1 are reduced as m*/m, while the spin alignment factor (1 + Z0/4)-1 is enhanced from 3.1 3.8 to 4.3 5.3, depending on pressure. The specific heat discontinuity ΔC/C at T c is for P = 0 close to the BCS value 1.43, whereas at 32.5 bar ΔC/C is 1.90±0.03 in the B phase and 2.04±0.03 in the A phase, revealing distinctly the pressure dependence of strong coupling effects. The temperature dependence of the specific heat in the B phase agrees with a model calculation of Serene and Rainer. The latent heat L at the AB transition is 1.14±0.02 µJ/mole for P = 32.5 bar and decreases quickly as the polycritical point is approached; at 23.0 bar, L = 0.03 ± 0.02 µJ/mole.

Unconventional superconductivity in magic-angle graphene superlattices.

PubMed

Cao, Yuan; Fatemi, Valla; Fang, Shiang; Watanabe, Kenji; Taniguchi, Takashi; Kaxiras, Efthimios; Jarillo-Herrero, Pablo

2018-04-05

The behaviour of strongly correlated materials, and in particular unconventional superconductors, has been studied extensively for decades, but is still not well understood. This lack of theoretical understanding has motivated the development of experimental techniques for studying such behaviour, such as using ultracold atom lattices to simulate quantum materials. Here we report the realization of intrinsic unconventional superconductivity-which cannot be explained by weak electron-phonon interactions-in a two-dimensional superlattice created by stacking two sheets of graphene that are twisted relative to each other by a small angle. For twist angles of about 1.1°-the first 'magic' angle-the electronic band structure of this 'twisted bilayer graphene' exhibits flat bands near zero Fermi energy, resulting in correlated insulating states at half-filling. Upon electrostatic doping of the material away from these correlated insulating states, we observe tunable zero-resistance states with a critical temperature of up to 1.7 kelvin. The temperature-carrier-density phase diagram of twisted bilayer graphene is similar to that of copper oxides (or cuprates), and includes dome-shaped regions that correspond to superconductivity. Moreover, quantum oscillations in the longitudinal resistance of the material indicate the presence of small Fermi surfaces near the correlated insulating states, in analogy with underdoped cuprates. The relatively high superconducting critical temperature of twisted bilayer graphene, given such a small Fermi surface (which corresponds to a carrier density of about 10 11 per square centimetre), puts it among the superconductors with the strongest pairing strength between electrons. Twisted bilayer graphene is a precisely tunable, purely carbon-based, two-dimensional superconductor. It is therefore an ideal material for investigations of strongly correlated phenomena, which could lead to insights into the physics of high-critical-temperature superconductors and quantum spin liquids.

The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na-Ca-Cl-SO 4-H 2O system, to high temperature and concentration

NASA Astrophysics Data System (ADS)

Møller, Nancy

1988-04-01

This paper describes a chemical equilibrium model for the Na-Ca-Cl-SO 4-H 2O system which calculates solubilities from 25°C to 250°C and from zero to high concentration ( I ~ 18. m) within experimental uncertainty. The concentration and temperature dependence of the model were established by fitting available activity (solubility, osmotic and emf) data. A single ion complex, CaSO 04, which increases in strength with temperature, is included explicitly in the model. The validation of model accuracy by comparison to laboratory and field solubility data is included. Applications of the model are also given. Phase diagrams constructed for the Na-Ca-Cl-SO 4-H 2O system and predicted solubilities of anhydrite and hemihydrate in concentrated seawater at high temperature are in very good agreement with the data. Calculations of the temperature of gypsum-anhydrite coexistence as a function of water activity are compared to reported values, and are used to estimate the composition-temperature relation for gypsum-anhydrite transition in a natural brine evaporation. A preliminary model for barite solubility in sodium chloride solutions at high temperature (100°C to 250°C), based on this parameterization of the CaSO 4-NaCl-H 2O system, gives good agreement with the data.

Dynamical phase transitions at finite temperature from fidelity and interferometric Loschmidt echo induced metrics

NASA Astrophysics Data System (ADS)

Mera, Bruno; Vlachou, Chrysoula; Paunković, Nikola; Vieira, Vítor R.; Viyuela, Oscar

2018-03-01

We study finite-temperature dynamical quantum phase transitions (DQPTs) by means of the fidelity and the interferometric Loschmidt echo (LE) induced metrics. We analyze the associated dynamical susceptibilities (Riemannian metrics), and derive analytic expressions for the case of two-band Hamiltonians. At zero temperature, the two quantities are identical, nevertheless, at finite temperatures they behave very differently. Using the fidelity LE, the zero-temperature DQPTs are gradually washed away with temperature, while the interferometric counterpart exhibits finite-temperature phase transitions. We analyze the physical differences between the two finite-temperature LE generalizations, and argue that, while the interferometric one is more sensitive and can therefore provide more information when applied to genuine quantum (microscopic) systems, when analyzing many-body macroscopic systems, the fidelity-based counterpart is a more suitable quantity to study. Finally, we apply the previous results to two representative models of topological insulators in one and two dimensions.

Renormalized asymptotic enumeration of Feynman diagrams

NASA Astrophysics Data System (ADS)

Borinsky, Michael

2017-10-01

A method to obtain all-order asymptotic results for the coefficients of perturbative expansions in zero-dimensional quantum field is described. The focus is on the enumeration of the number of skeleton or primitive diagrams of a certain QFT and its asymptotics. The procedure heavily applies techniques from singularity analysis. To utilize singularity analysis, a representation of the zero-dimensional path integral as a generalized hyperelliptic curve is deduced. As applications the full asymptotic expansions of the number of disconnected, connected, 1PI and skeleton Feynman diagrams in various theories are given.

A Semiempirical Model for Sigma-Phase Precipitation in Duplex and Superduplex Stainless Steels

NASA Astrophysics Data System (ADS)

Ferro, P.; Bonollo, F.

2012-04-01

Sigma phase is known to reduce the mechanical properties and corrosion resistance of duplex and superduplex stainless steels. Therefore, heat treatments and welding must be carefully performed so as to avoid the appearance of such a detrimental phase, and clearly, models suitable to faithfully predict σ-phase precipitation are very useful tools. Most fully analytical models are based on thermodynamic calculations whose agreement with experimental results is not always good, so that such models should be used for qualitative purposes only. Alternatively, it is possible to exploit semiempirical models, where time-temperature-transformation (TTT) diagrams are empirically determined for a given alloy and the continuous-cooling-transformation (CCT) diagram is calculated from the TTT diagram. In this work, a semiempirical model for σ-phase precipitation in duplex and superduplex stainless steels, under both isothermal and unisothermal conditions, is proposed. Model parameters are calculated from empirical data and CCT diagrams are obtained by means of the additivity rule, whereas experimental measurements for model validation are taken from the literature. This model gives a satisfactory estimation of σ-phase precipitates during both isothermal aging and the continuous cooling process.

T-p phase diagrams and the barocaloric effect in materials with successive phase transitions

NASA Astrophysics Data System (ADS)

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 .

Pressure-magnetic field induced phase transformation in Ni{sub 46}Mn{sub 41}In{sub 13} Heusler alloy

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

Rama Rao, N. V., E-mail: nvrrao@dmrl.drdo.in; Manivel Raja, M.; Pandian, S.

2014-12-14

The effect of hydrostatic pressure and magnetic field on the magnetic properties and phase transformation in Ni{sub 46}Mn{sub 41}In{sub 13} Heusler alloy was investigated. Pressure (P)-magnetic field (H)-temperature (T) phase diagram has been constructed from experimental results. In the P–T contour of the phase diagram, the slope of the austenite-martensite phase boundary line appears positive (dT/dP > 0), while it appears negative (dT/dH < 0) in the H–T contour. The results revealed that pressure and magnetic field have opposite effect on phase stabilization. The combined effect of pressure and magnetic field on martensitic transition has led to two important findings: (i) pressure dependent shiftmore » of austenite start temperature (A{sub s}) is higher when larger field is applied, and (ii) field dependent shift of A{sub s} is lowered when a higher pressure is applied. The pressure and magnetic field dependent shift observed in the martensitic transformation has been explained on the basis of thermodynamic calculations. Curie temperature of the phases was found to increase with pressure at a rate of 0.6 K/kbar.« less

Large-moment antiferromagnetic order in overdoped high-Tc superconductor 154SmFeAsO1-x D x .

PubMed

Iimura, Soshi; Okanishi, Hiroshi; Matsuishi, Satoru; Hiraka, Haruhiro; Honda, Takashi; Ikeda, Kazutaka; Hansen, Thomas C; Otomo, Toshiya; Hosono, Hideo

2017-05-30

In iron-based superconductors, high critical temperature ( T c ) superconductivity over 50 K has only been accomplished in electron-doped hRE FeAsO ( hRE is heavy rare earth ( RE ) element). Although hRE FeAsO has the highest bulk T c (58 K), progress in understanding its physical properties has been relatively slow due to difficulties in achieving high-concentration electron doping and carrying out neutron experiments. Here, we present a systematic neutron powder diffraction study of 154 SmFeAsO 1- x D x , and the discovery of a long-range antiferromagnetic ordering with x ≥ 0.56 (AFM2) accompanying a structural transition from tetragonal to orthorhombic. Surprisingly, the Fe magnetic moment in AFM2 reaches a magnitude of 2.73 μ B /Fe, which is the largest in all nondoped iron pnictides and chalcogenides. Theoretical calculations suggest that the AFM2 phase originates in kinetic frustration of the Fe-3 d xy orbital, in which the nearest-neighbor hopping parameter becomes zero. The unique phase diagram, i.e., highest- T c superconducting phase adjacent to the strongly correlated phase in electron-overdoped regime, yields important clues to the unconventional origins of superconductivity.

Phase diagram and electronic indication of high-temperature superconductivity at 65 K in single-layer FeSe films.

PubMed

He, Shaolong; He, Junfeng; Zhang, Wenhao; Zhao, Lin; Liu, Defa; Liu, Xu; Mou, Daixiang; Ou, Yun-Bo; Wang, Qing-Yan; Li, Zhi; Wang, Lili; Peng, Yingying; Liu, Yan; Chen, Chaoyu; Yu, Li; Liu, Guodong; Dong, Xiaoli; Zhang, Jun; Chen, Chuangtian; Xu, Zuyan; Chen, Xi; Ma, Xucun; Xue, Qikun; Zhou, X J

2013-07-01

The recent discovery of possible high-temperature superconductivity in single-layer FeSe films has generated significant experimental and theoretical interest. In both the cuprate and the iron-based high-temperature superconductors, superconductivity is induced by doping charge carriers into the parent compound to suppress the antiferromagnetic state. It is therefore important to establish whether the superconductivity observed in the single-layer sheets of FeSe--the essential building blocks of the Fe-based superconductors--is realized by undergoing a similar transition. Here we report the phase diagram for an FeSe monolayer grown on a SrTiO3 substrate, by tuning the charge carrier concentration over a wide range through an extensive annealing procedure. We identify two distinct phases that compete during the annealing process: the electronic structure of the phase at low doping (N phase) bears a clear resemblance to the antiferromagnetic parent compound of the Fe-based superconductors, whereas the superconducting phase (S phase) emerges with the increase in doping and the suppression of the N phase. By optimizing the carrier concentration, we observe strong indications of superconductivity with a transition temperature of 65±5 K. The wide tunability of the system across different phases makes the FeSe monolayer ideal for investigating not only the physics of superconductivity, but also for studying novel quantum phenomena more generally.

Dielectric, magnetic, and lattice dynamics properties of Y-type hexaferrite Ba{sub 0.5}Sr{sub 1.5}Zn{sub 2}Fe{sub 12}O{sub 22}: Comparison of ceramics and single crystals

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

Kamba, S.; Goian, V.; Savinov, M.

2010-05-15

We prepared multiferroic Y-type hexaferrite Ba{sub 0.5}Sr{sub 1.5}Zn{sub 2}Fe{sub 12}O{sub 22} ceramics and compared their magnetic and dielectric properties with single crystal. Magnetic susceptibility and microwave resonance measurement revealed magnetic phase transition at T{sub C}=312 K, similar as in single crystal. Ferroelectric (FE) phase can be induced by external magnetic field in all investigated samples and the phase diagram in ceramics qualitatively resembles that of the single crystal. The range of magnetic fields, where the FE phase is induced, broadens after annealing of single crystal. Ceramics quenched after sintering exhibit several orders of magnitude lower conductivity than the single crystal.more » Heavily damped magnetic resonance was discovered in terahertz spectra at 10 K and its frequency softens below 5 GHz near T{sub C}. Number and symmetry of observed infrared (IR) and Raman active phonons correspond to paraelectric phase with D{sub 3d}{sup 5} hexagonal structure. No evidence for a structural phase transition was found in the IR and Raman spectra on cooling (in zero magnetic field) or in the room-temperature IR spectra with external static magnetic field up to 0.3 T.« less

Bilayer Ising system designed with half-integer spins: Magnetic hysteresis, compensation behaviors and phase diagrams

NASA Astrophysics Data System (ADS)

Kantar, Ersin

2016-08-01

In this paper, within the framework of the effective-field theory with correlation, mixed spin-1/2 and spin-3/2 bilayer system on a square lattice is studied. The characteristic behaviors for the magnetic hysteresis, compensation types and phase diagrams depending on effect of the surface and interface exchange parameters as well as crystal field are investigated. From the behavior of total magnetization as a function of the magnetic field and temperature, we obtain the single, double and triple hysteresis loops and the L-, Q-, P-, S-, and N-type compensation behaviors in the system. Moreover, we detect the more effective the J1 and crystal field parameters on the bilayer Ising model according to the behaviors of the phase diagrams.

Formation of gamma'-Ni3Al via the Peritectoid Reaction: gamma plus beta (+Al2O3) equals gamma'(+Al2O3)

NASA Technical Reports Server (NTRS)

Copland, Evan

2008-01-01

The activities of Al and Ni were measured using multi-cell Knudsen effusion-cell mass spectrometry (multi-cell KEMS), over the composition range 8 - 32 at.%Al and temperature range T = 1400 - 1750 K in the Ni-Al-O system. These measurements establish that equilibrium solidification of gamma'-Ni3Al-containing alloys occurs by the eutectic reaction, L (+ Al2O3) = gamma + beta (+ Al2O3), at 1640 plus or minus 1 K and a liquid composition of 24.8 plus or minus 0.2 at.%Al (at an unknown oxygen content). The {gamma + beta + Al2O3} phase field is stable over the temperature range 1633 - 1640 K, and gamma'-Ni3Al forms via the peritectiod, gamma + beta (+ Al2O3) = gamma'(+ Al2O3), at 1633 plus or minus 1 K. This behavior is inconsistent with the current Ni-Al phase diagram and a new diagram is proposed. This new Ni-Al phase diagram explains a number of unusual steady state solidification structures reported previously and provides a much simpler reaction scheme in the vicinity of the gamma'-Ni3Al phase field.

Liquid gallium-lead mixture phase diagram, surface tension near the critical mixing point, and prewetting transition.

PubMed

Osman, S M; Grosdidier, B; Ali, I; Abdellah, A Ben

2013-06-01

Quite recently, we reported a semianalytical equation of state (EOS) for the Ga-Pb alloy [Phys. Rev. B 78, 024205 (2008)], which was based on the first-order perturbation theory of fluid mixtures, within the simplified random phase approximation, in conjunction with the Grosdidier et al. model pair potentials for Ga-Ga and Pb-Pb with a suitable nonadditive pair potential between Ga-Pb unlike pairs. In the present work, we employ the present EOS to calculate the Ga-Pb phase diagram along the immiscibility gap region. The accuracy of the EOS is tested by consulting the empirical binodal curve. A statistical-mechanical-based theory for the surface tension is employed to obtain an analytical expression for the alloy surface tension. We calculated the surface tension along the bimodal curve and at extreme conditions of temperatures and pressures. The surface tension exhibits reasonably well the prewetting transition of Pb atoms at the surface of the Ga-rich liquid alloy and could qualitatively explain the prewetting phenomena occurring in the Ga-rich side of the phase diagram. The predicted prewetting line and wetting temperature qualitatively agree with the empirical measurements.

Phase diagram of pressure-induced superconductor β-(BDA-TTP)2MX4 (M=Fe, Ga and X=Cl, Br) with localized magnetic moments

NASA Astrophysics Data System (ADS)

Choi, E. S.; Graf, D.; Tokumoto, T.; Brooks, J. S.; Yamada, Jun-Ichi

2007-03-01

We have investigated transport and magnetization properties of β-(BDA-TTP)2MX4 (M=Fe, Ga and X=Cl, Br) as a function of pressure, temperature and magnetic field. The title material undergoes metal-insulator transitions above 100 K at ambient pressure. The insulating phase is suppressed with pressure and superconductivity eventually appears above Pc= 4.5 kbar (X=Cl) and 13 kbar (X=Br). The general temperature-pressure (TP) phase diagram is similar each other, while higher pressure is required for X=Br compounds to suppress the insulating state and induce the superconductivity. Pressure dependent DC magnetization studies on β-(BDA-TTP)2FeCl4 compound revealed that the AFM ordering persist well above Pc. In spite of similarity of phase diagram between M=Fe and M=Ga compounds, magnetoresistance results show distinct behaviors, which indicates the magnetic interaction with the conduction electrons are still effective. The comparison between X=Cl and X=Br compounds suggests the anion-size effect rather than the existence of localized magnetic moments plays more important role in determining the ground state.

Clusters and holes: Exchange networks in hematite-ilmenite solid solutions

NASA Astrophysics Data System (ADS)

Fabian, K.; McEnroe, S. A.; Robinson, P.

2009-04-01

Holes and clusters of exchange networks dominate the low-temperature, metastable phase diagram of the system (1 - x)Fe2O3 xF eTiO3 (Ilmx ). By our measurements we have probed and extended the phase diagram of Ishikawa et al. (1985) in the light of magnetic influences of the random exchange links, which originate either by replacing random pairs of Fe2+ and Ti4+ ions in the ordered ilmenite lattice by two Fe3+ions (ordered Ilmx phase), or by randomly replacing two Fe3+ ions in the hematite lattice by a pair of Fe2+ and Ti4+ ions (disordered Ilmx phase). Now a large dataset is available from these measurements, and we propose several new ideas to interpret the sometimes unexpected results. By refining a method of Ishikawa (1967), we analyze the PM' region of the phase diagram in terms of a mean field theory of interacting clusters. This allows to determine cluster sizes and interaction field distribution by inverting hysteresis measurements of Ilm92 and Ilm97. To understand the relation between ordered and disordered phases we design a mean field theory to determine Neel and Curie temperatures of both. An especially interesting finding is that the experimentally observed intersection of PM-PM' crossover with the AF phase boundary close to Ilm97 can be explained by analyzing average exchange interaction strengths.

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

Kaluarachchi, Udhara S.; Taufour, Valentin; Bud'ko, Sergey L.

We report the temperature-pressure-magnetic eld phase diagram of the ferromagnetic Kondolattice CeTiGe 3 determined by means of electrical resistivity measurements. Measurements up to ~5.8GPa reveal a rich phase diagram with multiple phase transitions. At ambient pressure, CeTiGe 3 orders ferromagnetically at T C =14 K. Application of pressure suppresses T C, but a pressure induced ferromagnetic quantum criticality is avoided by the appearance of two new successive transitions for p>4.1GPa that are probably antiferromagnetic in nature. These two transitions are suppressed under pressure, with the lower temperature phase being fully suppressed above 5.3GPa. The critical pressures for the presumed quantummore » phase transitions are p1≅4.1GPa and p2≅5.3GPa. Above 4.1GPa, application of magnetic eld shows a tricritical point evolving into a wing structure phase with a quantum tricritical point at 2.8T at 5.4GPa, where the rst order antiferromagneticferromagnetic transition changes into the second order antiferromagnetic-ferromagnetic transition.« less

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

Kaluarachchi, Udhara S.; Bud’ko, Sergey L.; Canfield, Paul C.

Experimental and theoretical investigations on itinerant ferromagnetic systems under pressure have shown that ferromagnetic quantum criticality is avoided either by a change of the transition order, becoming of the first order at a tricritical point, or by the appearance of modulated magnetic phases. In the first case, the application of a magnetic field reveals a wing-structure phase diagram as seen in itinerant ferromagnets such as ZrZn 2 and UGe 2. Secondly, no tricritical wings have been observed so far. Here, we report on the discovery of wing-structure as well as the appearance of modulated magnetic phases in the temperature-pressure-magnetic fieldmore » phase diagram of LaCrGe 3. Our investigation of LaCrGe 3 reveals a double-wing structure indicating strong similarities with ZrZn 2 and UGe 2. Unlike these simpler systems, LaCrGe 3 also shows modulated magnetic phases similar to CeRuPO. Our finding provides an example of an additional possibility for the phase diagram of metallic quantum ferromagnets.« less

Neutron and hard X-ray diffraction studies of the isothermal transformation kinetics in the research reactor fuel candidate U–8 wt%Mo

PubMed Central

Säubert, Steffen; Jungwirth, Rainer; Zweifel, Tobias; Hofmann, Michael; Hoelzel, Markus; Petry, Winfried

2016-01-01

Exposing uranium–molybdenum alloys (UMo) retained in the γ phase to elevated temperatures leads to transformation reactions during which the γ-UMo phase decomposes into the thermal equilibrium phases, i.e. U2Mo and α-U. Since α-U is not suitable for a nuclear fuel exposed to high burn-up, it is necessary to retain the γ-UMo phase during the production process of the fuel elements for modern high-performance research reactors. The present work deals with the isothermal transformation kinetics in U–8 wt%Mo alloys for temperatures between 673 and 798 K and annealing durations of up to 48 h. Annealed samples were examined at room temperature using either X-ray or neutron diffraction to determine the phase composition after thermal treatment, and in situ annealing studies disclosed the onset of phase decomposition. While for temperatures of 698 and 673 K the start of decomposition is delayed, for higher temperatures the first signs of transformation are already observable within 3 h of annealing. The typical C-shaped curves in a time–temperature–transformation (TTT) diagram for both the start and the end of phase decomposition could be determined in the observed temperature regime. Therefore, a revised TTT diagram for U–8 wt%Mo between 673 and 798 K and annealing durations of up to 48 h is proposed. PMID:27275139

Pourbaix Diagrams at Elevated Temperatures A Study of Zinc and Tin

NASA Astrophysics Data System (ADS)

Palazhchenko, Olga

Metals in industrial settings such as power plants are often subjected to high temperature and pressure aqueous environments, where failure to control corrosion compromises worker and environment safety. For instance, zircaloy (1.2-1.7 wt.% Sn) fuel rods are exposed to aqueous 250-310 °C coolant in CANDU reactors. The Pourbaix (EH-pH) diagram is a plot of electrochemical potential versus pH, which shows the domains of various metal species and by inference, corrosion susceptibility. Elevated temperature data for tin +II and tin +IV species were obtained using solid-aqueous phase equilibria with the respective oxides, in a batch vessel with in-situ pH measurement. Solubilities, determined via spectroscopic techniques, were used to calculate equilibrium constants and the Gibbs energies of Sn complexes for E-pH diagram construction. The SnOH3+ and Sn(OH )-5 species were incorporated, for the first time, into the 298.15 K and 358.15 K diagrams, with novel Go values determined at 358.15 K. Key words: Pourbaix diagrams, EH-pH, elevated temperatures, solubility, equilibrium, metal oxides, hydrolysis, redox potential, pH, thermochemical data, tin, zinc, zircaloy, corrosion, passivity.

Exploring the Clapeyron Equation and the Phase Rule Using a Mechanical Drawing Toy

ERIC Educational Resources Information Center

Darvesh, Katherine V.

2013-01-01

The equilibrium between phases is a key concept from the introductory physical chemistry curriculum. Phase diagrams display which phase is the most stable at a given temperature and pressure. If more than one phase has the lowest Gibbs energy, then those phases are in equilibrium under those conditions. An activity designed to demonstrate the…

First-principles interatomic potentials for transition-metal aluminides. III. Extension to ternary phase diagrams

NASA Astrophysics Data System (ADS)

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.

The Influence of Calcium Chloride Deicing Salt on Phase Changes and Damage Development in Cementitious Materials.

PubMed

Farnam, Yaghoob; Dick, Sarah; Wiese, Andrew; Davis, Jeffrey; Bentz, Dale; Weiss, Jason

2015-11-01

The conventional CaCl 2 -H 2 O phase diagram is often used to describe how calcium chloride behaves when it is used on a concrete pavement undergoing freeze-thaw damage. However, the chemistry of the concrete can alter the appropriateness of using the CaCl 2 -H 2 O phase diagram. This study shows that the Ca(OH) 2 present in a hydrated portland cement can interact with CaCl 2 solution creating a behavior that is similar to that observed in isoplethal sections of a ternary phase diagram for a Ca(OH) 2 -CaCl 2 -H 2 O system. As such, it is suggested that such isoplethal sections provide a reasonable model that can be used to describe the behavior of concrete exposed to CaCl 2 solution as the temperature changes. Specifically, the Ca(OH) 2 can react with CaCl 2 and H 2 O resulting in the formation of calcium oxychloride. The formation of the calcium oxychloride is expansive and can produce damage in concrete at temperatures above freezing. Its formation can also cause a significant decrease in fluid ingress into concrete. For solutions with CaCl 2 concentrations greater than about 11.3 % (by mass), it is found that calcium oxychloride forms rapidly and is stable at room temperature (23 °C).

The Influence of Calcium Chloride Deicing Salt on Phase Changes and Damage Development in Cementitious Materials

PubMed Central

Farnam, Yaghoob; Dick, Sarah; Wiese, Andrew; Davis, Jeffrey; Bentz, Dale; Weiss, Jason

2015-01-01

The conventional CaCl2-H2O phase diagram is often used to describe how calcium chloride behaves when it is used on a concrete pavement undergoing freeze-thaw damage. However, the chemistry of the concrete can alter the appropriateness of using the CaCl2-H2O phase diagram. This study shows that the Ca(OH)2 present in a hydrated portland cement can interact with CaCl2 solution creating a behavior that is similar to that observed in isoplethal sections of a ternary phase diagram for a Ca(OH)2-CaCl2-H2O system. As such, it is suggested that such isoplethal sections provide a reasonable model that can be used to describe the behavior of concrete exposed to CaCl2 solution as the temperature changes. Specifically, the Ca(OH)2 can react with CaCl2 and H2O resulting in the formation of calcium oxychloride. The formation of the calcium oxychloride is expansive and can produce damage in concrete at temperatures above freezing. Its formation can also cause a significant decrease in fluid ingress into concrete. For solutions with CaCl2 concentrations greater than about 11.3 % (by mass), it is found that calcium oxychloride forms rapidly and is stable at room temperature (23 °C). PMID:26692655

QCD phase diagram using PNJL model with eight-quark interactions

NASA Astrophysics Data System (ADS)

Deb, Paramita; Bhattacharyya, Abhijit; Ghosh, Sanjay K.; Ray, Rajarshi; Lahiri, Anirban

2011-07-01

We present the phase diagram and the fluctuations of different conserved charges like quark number, charge and strangeness at vanishing chemical potential for the 2+1 flavor Polyakov Loop extended Nambu-Jona-Lasinio model with eight-quark interaction terms using three-momentum cutoff regularisation. The main effect of the higher order interaction term is to shift the critical end point to the lower value of the chemical potential and higher value of the temperature. The fluctuations show good qualitative agreement with the lattice data.

Phase diagram of ammonium nitrate

NASA Astrophysics Data System (ADS)

Dunuwille, Mihindra; Yoo, Choong-Shik

2013-12-01

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 N2, N2O, and H2O 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.

Disordered Supersolids in the Extended Bose-Hubbard Model

DOE PAGES

Lin, Fei; Maier, T. A.; Scarola, V. W.

2017-10-06

The extended Bose-Hubbard model captures the essential properties of a wide variety of physical systems including ultracold atoms and molecules in optical lattices, Josephson junction arrays, and certain narrow band superconductors. It exhibits a rich phase diagram including a supersolid phase where a lattice solid coexists with a superfluid. We use quantum Monte Carlo to study the supersolid part of the phase diagram of the extended Bose-Hubbard model on the simple cubic lattice. We add disorder to the extended Bose-Hubbard model and find that the maximum critical temperature for the supersolid phase tends to be suppressed by disorder. But wemore » also find a narrow parameter window in which the supersolid critical temperature is enhanced by disorder. Our results show that supersolids survive a moderate amount of spatial disorder and thermal fluctuations in the simple cubic lattice.« less

Synthesis, structure and electrical properties of Cu 3.21Ti 1.16Nb 2.63O 12 and the CuO x-TiO 2-Nb 2O 5 pseudoternary phase diagram

NASA Astrophysics Data System (ADS)

Reeves-McLaren, Nik; Ferrarelli, Matthew C.; Tung, Yuan-Wei; Sinclair, Derek C.; West, Anthony R.

2011-07-01

Subsolidus phase relations in the CuO x-TiO 2-Nb 2O 5 system were determined at 935 °C. The phase diagram contains one new phase, Cu 3.21Ti 1.16Nb 2.63O 12 (CTNO) and one rutile-structured solid solution series, Ti 1-3 xCu xNb 2 xO 2: 0< x<0.2335 (35). The crystal structure of CTNO is similar to that of CaCu 3Ti 4O 12 (CCTO) with square planar Cu 2+ but with A site vacancies and a disordered mixture of Cu +, Ti 4+ and Nb 5+ on the octahedral sites. It is a modest semiconductor with relative permittivity ˜63 and displays non-Arrhenius conductivity behavior that is essentially temperature-independent at the lowest temperatures.

Ordering-separation phase transitions in a Co3V alloy

NASA Astrophysics Data System (ADS)

Ustinovshchikov, Yu. I.

2017-01-01

The microstructure of the Co3V alloy formed by heat treatment at various temperatures is studied by transmission electron microscopy. Two ordering-separation phase transitions are revealed at temperatures of 400-450 and 800°C. At the high-temperature phase separation, the microstructure consists of bcc vanadium particles and an fcc solid solution; at the low-temperature phase separation, the microstructure is cellular. In the ordering range, the microstructure consists of chemical compound Co3V particles chaotically arranged in the solid solution. The structure of the Co3V alloy is shown not to correspond to the structures indicated in the Co-V phase diagram at any temperatures.

Phase diagrams of ferroelectric nanocrystals strained by an elastic matrix

NASA Astrophysics Data System (ADS)

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 in PbTiO3 nanocrystals and suppressing in BaTiO3 inclusions some transformations occurring in their bulk counterpart. The constructed phase maps open the possibility to calculate dielectric properties of strained PbTiO3 and BaTiO3 nanocrystals and ferroelectric nanocomposites comprising such crystallites.

Phase diagram and magnetic relaxation phenomena in Cu2OSeO3

NASA Astrophysics Data System (ADS)

Qian, F.; Wilhelm, H.; Aqeel, A.; Palstra, T. T. M.; Lefering, A. J. E.; Brück, E. H.; Pappas, C.

2016-08-01

We present an investigation of the magnetic-field-temperature phase diagram of Cu2OSeO3 based on dc magnetization and ac susceptibility measurements covering a broad frequency range of four orders of magnitude, from very low frequencies reaching 0.1 Hz up to 1 kHz. The experiments were performed in the vicinity of Tc=58.2 K and around the skyrmion lattice A phase. At the borders between the different phases the characteristic relaxation times reach several milliseconds and the relaxation is nonexponential. Consequently the borders between the different phases depend on the specific criteria and frequency used and an unambiguous determination is not possible.

Phase diagram of carbon and the factors limiting the quantity and size of natural diamonds

NASA Astrophysics Data System (ADS)

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.

The happy marriage between electron-phonon superconductivity and Mott physics in Cs3C60: A first-principle phase diagram

NASA Astrophysics Data System (ADS)

Capone, Massimo; Nomura, Yusuke; Sakai, Shiro; Giovannetti, Gianluca; Arita, Ryotaro

The phase diagram of doped fullerides like Cs3C60 as a function of the spacing between fullerene molecules is characterized by a first-order transition between a Mott insulator and an s-wave superconductor with a dome-shaped behavior of the critical temperature. By means of an ab-initio modeling of the bandstructure, the electron-phonon interaction and the interaction parameter and a Dynamical Mean-Field Theory solution, we reproduce the phase diagram and demonstrate that phonon superconductivity benefits from strong correlations confirming earlier model predictions. The role of correlations is manifest also in infrared measurements carried out by L. Baldassarre. The superconducting phase shares many similarities with ''exotic'' superconductors with electronic pairing, suggesting that the anomalies in the ''normal'' state, rather than the pairing glue, can be the real common element unifying a wide family of strongly correlated superconductors including cuprates and iron superconductors

Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo

DOE PAGES

Luo, Ye; Benali, Anouar; Shulenburger, Luke; ...

2016-11-24

Titanium dioxide, TiO 2, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of applications utilize the naturally existing phases: rutile, anatase and brookite. In spite of the simple form of TiO 2 and its wide uses, there is long- standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We include temperature effects by calculating the Helmholtz free energy includingmore » both internal energy corrected by QMC and vibrational contributions from phonon calculations within the quasi harmonic approximation via density functional perturbation theory. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean- field calculations. Furthermore, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase.« less

Macroscopic domain formation during cooling in the platelet plasma membrane: an issue of low cholesterol content

PubMed Central

Bali, Rachna; Savino, Laura; Ramirez, Diego A.; Tsvetkova, Nelly M.; Bagatolli, Luis; Tablin, Fern; Crowe, John H.; Leidy, Chad

2009-01-01

There has been ample debate on whether cell membranes can present macroscopic lipid domains as predicted by three-component phase diagrams obtained by fluorescence microscopy. Several groups have argued that membrane proteins and interactions with the cytoskeleton inhibit the formation of large domains. In contrast, some polarizable cells do show large regions with qualitative differences in lipid fluidity. It is important to ask more precisely, based on the current phase diagrams, under what conditions would large domains be expected to form in cells. In this work we study the thermotropic phase behavior of the platelet plasma membrane by FTIR, and compare it to a POPC/Sphingomyelin/Cholesterol model representing the outer leaflet composition. We find that this model closely reflects the platelet phase behavior. Previous work has shown that the platelet plasma membrane presents inhomogeneous distribution of DiI18:0 at 24°C, but not at 37°C, which suggests the formation of macroscopic lipid domains at low temperatures. We show by fluorescence microscopy, and by comparison with published phase diagrams, that the outer leaflet model system enters the macroscopic domain region only at the lower temperature. In addition, the low cholesterol content in platelets (~15 mol %), appears to be crucial for the formation of large domains during cooling. PMID:19341703

Magnetisation studies of phase co-existence in Gd{sub 1-x}Ca{sub x}BaCo{sub 2}O{sub 5.5}

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

Thirumurugan, N.; Bharathi, A., E-mail: bharathi@igcar.gov.in; Arulraj, A.

2012-04-15

Highlights: Black-Right-Pointing-Pointer The series Gd{sub 1-x}Ca{sub x}BaCo{sub 2}O{sub 5.5} was synthesised by solid state reaction. Black-Right-Pointing-Pointer Magnetisation studies were carried out in the 4-300 K temperature range in magnetic fields upto 16 Tesla. Black-Right-Pointing-Pointer Results were used to formulate the T versus Ca fraction, phase diagram. Black-Right-Pointing-Pointer Evidence for Magnet-electronic phase separation is shown for the first time in the compound. -- Abstract: Magnetic properties of hole doped, oxygen deficient double perovskite compounds, Gd{sub 1-x}Ca{sub x}BaCo{sub 2}O{sub 5.5}, have been investigated. Ferromagnetic transition temperatures increase and the anti-ferromagnetic transition temperatures decrease with Ca substitution leading to stabilisation of ferromagnetisim formore » x {>=} 0.05. A detailed study of the ferromagnetic phase indicates the presence of double hysterisis loops for Ca fractions, 0.05 {<=} x {<=} 0.2 in the 50-200 K temperature range, suggestive of the co-existence of two ferromagnetic phases with different co-ercivities. Based on the magnetisation and transport measurements a phase diagram is proposed for Ca doped GdBaCo{sub 2}O{sub 5.5}.« less

[Thermodynamics of drug polymorphism: domains and stability hierarchy by pressure temperature diagram. Application to the tetramorphism of fananserine].

PubMed

Toscani, S

2002-05-01

In this communication, an application of classical thermodynamics to crystalline solid state polymorphism is shown to allow stability p, T domains and stability hierarchy among crystalline phases of a polymorph to be defined by constructing the unary p, T phase diagram. The three topological rules upon which this construction is founded are presented; the first one is a straight consequence of the least vapour pressure criterion by Ostwald. Calculation of triple point co-ordinates and of two-phase equilibrium curves is based upon using both thermodynamic and crystallographic data obtained at ordinary pressure. Clapeyron equation allows the slopes of the straight lines representing equilibria between condensed phases to be calculated and, hence, triple points situated at high or negative pressure to be determined. On the other hand, the hierarchy among the thermodynamic stability degrees of the crystalline varieties may be inferred from the location of the sublimation curves, by merely acknowledging inequalities among vapour pressures at each temperature on the whole T-range. These building-up processes are pointed out by outlining the achievement of a phase diagram related to the tetramorphism of fananserine, an anxiolytic drug. Three out four crystalline forms, namely phases II, III and IV, possess their own stability domain, although those belonging to phases II and III are limited at high pressure by that of phase IV. Conversely, phase I is overall metastable and exhibits a whole monotropic behaviour.

Extended phase diagram of R NiC2 family: Linear scaling of the Peierls temperature

NASA Astrophysics Data System (ADS)

Roman, Marta; Strychalska-Nowak, Judyta; Klimczuk, Tomasz; Kolincio, Kamil K.

2018-01-01

Physical properties for the late-lanthanide-based R NiC2 (R =Dy , Ho, Er, and Tm) ternary compounds are reported. All the compounds show antiferromagnetic ground state with the Néel temperature ranging from 3.4 K for HoNiC2 to 8.5 K for ErNiC2. The results of the transport and galvanomagnetic properties confirm a charge density wave state at and above room temperature with transition temperatures TCDW=284 , 335, 366, and 394 K for DyNiC2, HoNiC2, ErNiC2, and TmNiC2, respectively. The Peierls temperature TCDW scales linearly with the unit cell volume. A similar linear dependence has been observed for the temperature of the lock-in transition T1 as well. Beyond the intersection point of the trend lines, the lock-in transition is no longer observed. In this Rapid Communication we demonstrate an extended phase diagram for the R NiC2 family.

Food grade microemulsion systems: canola oil/lecithin:n-propanol/water.

PubMed

Abbasi, Soleiman; Radi, Mohsen

2016-03-01

In this study, the capability of a natural surfactant, lecithin, and the influence of ionic strength, pH, and temperature on some properties of a food grade microemulsion system were evaluated. For this purpose, the pseudoternary phase diagrams of canola oil/lecithin:n-propanol/water microemulsions in the presence of different salts (NaCl and CaCl2), ionic strengths, pHs, and temperatures were constructed. Our findings showed that the presence of salts slightly increased the W/O areas on the phase diagrams, whereas pH variation was not effective on the microemulsion formation. The expansion of microemulsion areas with temperature indicated the greater triglycerides solubilization capacity of lecithin based microemulsions at higher temperatures. These findings revealed the efficiency of lecithin-based microemulsion system for solubilization of triglycerides which can potentially be used for extraction of edible vegetable oils particularly canola oil. Copyright © 2015 Elsevier Ltd. All rights reserved.

Magnetic Phase Diagram of Heusler Alloy System Ni2Mn1-xCrxGa

NASA Astrophysics Data System (ADS)

Adachi, Yoshiya; Kouta, Ryuji; Fujio, Mitsuhiro; Kanomata, Takeshi; Umetsu, Rie Y.; Xu, Xiao; Kainuma, Ryosuke

The temperature dependence of the electrical resistivity ρ of Ni2Mn1-xCrxGa (x=0.05∼0.25) was measured. Two anomalies corresponding to the magnetic and structural phase transitions at TC and TM were observed on the ρ-T curves for each sample, respectively. The kinks corresponding to the premartensitic transition at Tp were observed for all samples except x=0.25. On the basis of the experimental results, the T vs. x phase diagram of Ni2Mn1-xCrxGa was determined.

Critical scaling of the mutual information in two-dimensional disordered Ising models

NASA Astrophysics Data System (ADS)

Sriluckshmy, P. V.; Mandal, Ipsita

2018-04-01

Rényi mutual information, computed from second Rényi entropies, can identify classical phase transitions from their finite-size scaling at critical points. We apply this technique to examine the presence or absence of finite temperature phase transitions in various two-dimensional models on a square lattice, which are extensions of the conventional Ising model by adding a quenched disorder. When the quenched disorder causes the nearest neighbor bonds to be both ferromagnetic and antiferromagnetic, (a) a spin glass phase exists only at zero temperature, and (b) a ferromagnetic phase exists at a finite temperature when the antiferromagnetic bond distributions are sufficiently dilute. Furthermore, finite temperature paramagnetic-ferromagnetic transitions can also occur when the disordered bonds involve only ferromagnetic couplings of random strengths. In our numerical simulations, the ‘zero temperature only’ phase transitions are identified when there is no consistent finite-size scaling of the Rényi mutual information curves, while for finite temperature critical points, the curves can identify the critical temperature T c by their crossings at T c and 2 Tc .

Quantum size effects in the size-temperature phase diagram of gallium: structural characterization of shape-shifting clusters.

PubMed

Steenbergen, Krista G; Gaston, Nicola

2015-02-09

Finite temperature analysis of cluster structures is used to identify signatures of the low-temperature polymorphs of gallium, based on the results of first-principle Born-Oppenheimer molecular dynamics simulations. Pre-melting structural transitions proceed from either the β- and/or the δ-phase to the γ- or δ-phase, with a size- dependent phase progression. We relate the stability of each isomer to the electronic structures of the different phases, giving new insight into the origin of polymorphism in this complicated element. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Borate mineral assemblages in the system Na2OCaOMgOB2O3H2O

USGS Publications Warehouse

Christ, C.L.; Truesdell, A.H.; Erd, Richard C.

1967-01-01

he significant known hydrated borate mineral assemblages (principally of the western United States) in the system Na2OCaOz.sbnd;MgOB2O3H2O are expressible in three ternary composition diagrams. Phase rule interpretation of the diagrams is consistent with observation, if the activity of H2O is generally considered to be determined by the geologic environment. The absence of conflicting tie-lines on a diagram indicates that the several mineral assemblages of the diagram were formed under relatively narrow ranges of temperature and pressure. The known structural as well as empirical formulas for the minerals are listed, and the more recent (since 1960) crystal structure findings are discussed briefly. Schematic Gibbs free energy-composition diagrams based on known solubility-temperature relations in the systems Na2B4O7-H2O and Na2B4O7-NaCl-H2O, are highly useful in the interpretation and prediction of the stability relations in these systems; in particular these diagrams indicate clearly that tincalconite, although geologically important, is everywhere a metastable phase. Crystal-chemical considerations indicate that the same thermodynamic and kinetic behavior observed in the Na2B4O7-H2O system will hold in the Ca2B6O11-H2O system. This conclusion is confirmed by the petrologic evidence. The chemical relations among the mineral assemblages of a ternary diagram are expressed by a schematic "activity-activity" diagram. These activity-activity diagrams permit the tracing-out of the paragenetic sequences as a function of changing cation and H2O activities. ?? 1967.

Thermodynamics of a pure substance at the triple point

NASA Astrophysics Data System (ADS)

Velasco, S.; Fernández-Pineda, C.

2007-12-01

A thermodynamic study of a pure substance at the triple point is presented. In particular, we show that the mass fractions of the phases coexisting at the triple point obey lever rules in the specific entropy-specific volume diagram, and the relative changes in the mass fractions present in each phase along reversible isochoric and adiabatic processes of a pure substance at the triple point are governed by the relative sizes of the segments of the triple-point line in the pressure-specific volume diagram and in the temperature-specific entropy diagram. Applications to the ordinary triple point of water and to the triple point of Al2SiO5 polymorphs are presented.

High-Pressure High-Temperature Phase Diagram of the Organic Crystal Paracetamol

NASA Astrophysics Data System (ADS)

Smith, Spencer; Montgomery, Jeffrey; Vohra, Yogesh

High-pressure high-temperature (HPHT) Raman spectroscopy studies have been performed on the organic crystal paracetamol in a diamond anvil cell utilizing boron-doped diamond as heating anvil. The HPHT data obtained from boron-doped diamond heater is cross-checked with data obtained using a standard block heater diamond anvil cell. Isobaric measurements were conducted at pressures up to 8.5 GPa and temperature up to 520 K in a number of different experiments. Solid state phase transitions from monoclinic Form I --> orthorhombic Form II were observed at various pressures and temperatures as well as transitions from Form II --> unknown Form IV. The melting temperature for paracetamol was observed to increase with increasing pressures to 8.5 GPa. Our previous angle dispersive x-ray diffraction studies at the Advanced Photon Source has confirmed the existence of two unknown crystal structures Form IV and Form V of paracetamol at high pressure and ambient temperature. The phase transformation from Form II to Form IV occurs at ~8.5 GPa and from Form IV to Form V occurs at ~11 GPa at ambient temperature. Our new data is combined with the previous ambient temperature high-pressure Raman and X- ray diffraction data to create the first HPHT phase diagram of paracetamol. Doe-NNSA Carnegie DOE Alliance Center (CDAC) under Grant Number DE-NA0002006.

Electrostatic stability of electron-positron plasmas in dipole geometry

NASA Astrophysics Data System (ADS)

Mishchenko, Alexey; Plunk, Gabriel G.; Helander, Per

2018-04-01

The electrostatic stability of electron-positron plasmas is investigated in the point-dipole and Z-pinch limits of dipole geometry. The kinetic dispersion relation for sub-bounce-frequency instabilities is derived and solved. For the zero-Debye-length case, the stability diagram is found to exhibit singular behaviour. However, when the Debye length is non-zero, a fluid mode appears, which resolves the observed singularity, and also demonstrates that both the temperature and density gradients can drive instability. It is concluded that a finite Debye length is necessary to determine the stability boundaries in parameter space. Landau damping is investigated at scales sufficiently smaller than the Debye length, where instability is absent.

The solubility of hen egg-white lysozyme

NASA Technical Reports Server (NTRS)

Howard, Sandra B.; Twigg, Pamela J.; Baird, James K.; Meehan, Edward J.

1988-01-01

The equilibrium solubility of chicken egg-white lysozyme in the presence of crystalline solid state was determined as a function of NaCl concentration, pH, and temperature. The solubility curves obtained represent a region of the lysozyme phase diagram. This diagram makes it possible to determine the supersaturation of a given set of conditions or to achieve identical supersaturations by different combinations of parameters. The temperature dependence of the solubility permits the evaluation of Delta-H of crystallization. The data indicate a negative heat of crystallization for the tetragonal crystal form but a positive heat of crystallization for the high-temperature orthorhombic form.

Hidden magnetism and quantum criticality in the heavy fermion superconductor CeRhIn5.

PubMed

Park, Tuson; Ronning, F; Yuan, H Q; Salamon, M B; Movshovich, R; Sarrao, J L; Thompson, J D

2006-03-02

With only a few exceptions that are well understood, conventional superconductivity does not coexist with long-range magnetic order (for example, ref. 1). Unconventional superconductivity, on the other hand, develops near a phase boundary separating magnetically ordered and magnetically disordered phases. A maximum in the superconducting transition temperature T(c) develops where this boundary extrapolates to zero Kelvin, suggesting that fluctuations associated with this magnetic quantum-critical point are essential for unconventional superconductivity. Invariably, though, unconventional superconductivity masks the magnetic phase boundary when T < T(c), preventing proof of a magnetic quantum-critical point. Here we report specific-heat measurements of the pressure-tuned unconventional superconductor CeRhIn5 in which we find a line of quantum-phase transitions induced inside the superconducting state by an applied magnetic field. This quantum-critical line separates a phase of coexisting antiferromagnetism and superconductivity from a purely unconventional superconducting phase, and terminates at a quantum tetracritical point where the magnetic field completely suppresses superconductivity. The T --> 0 K magnetic field-pressure phase diagram of CeRhIn5 is well described with a theoretical model developed to explain field-induced magnetism in the high-T(c) copper oxides, but in which a clear delineation of quantum-phase boundaries has not been possible. These experiments establish a common relationship among hidden magnetism, quantum criticality and unconventional superconductivity in copper oxides and heavy-electron systems such as CeRhIn5.

Analysis of the heat capacity for pure CH4 and CH4/CCl4 on graphite near the melting point and calculation of the T-X phase diagram for (CH3)CCl3 + CCl4

NASA Astrophysics Data System (ADS)

Yurtseven, Hamit; Yılmaz, Aygül

2016-06-01

We study the temperature dependence of the heat capacity Cp for the pure CH4 and the coadsorbed CH4/CCl4 on graphite near the melting point. The heat capacity peaks are analyzed using the experimental data from the literature by means of the power-law formula. The critical exponents for the heat capacity are deduced below and above the melting point for CH4 (Tm = 104.8 K) and CH4/CCl4 (Tm = 99.2 K). Our exponent values are larger as compared with the predicted values of some theoretical models exhibiting second order transition. Our analyses indicate that the pure methane shows a nearly second order (weak discontinuity in the heat capacity peak), whereas the transition in coadsorbed CH4/CCl4 is of first order (apparent discontinuity in Cp). We also study the T - X phase diagram of a two-component system of CH3CCl3+CCl4 using the Landau phenomenological model. Phase lines of the R+L (rhombohedral+liquid) and FCC+L (face-centred cubic + liquid) are calculated using the observed T - X phase diagram of this binary mixture. Our results show that the Landau mean field theory describes the observed behavior of CH3CCl3+CCl4 adequately. From the calculated T - X phase diagram, critical behavior of some thermodynamic quantities can be predicted at various temperatures and concentrations (CCl4) for a binary mixture of CH3CCl3+CCl4.

Soft x-ray resonant diffraction study of magnetic structure in magnetoelectric Y-type hexaferrite

NASA Astrophysics Data System (ADS)

Ueda, H.; Tanaka, Y.; Wakabayashi, Y.; Kimura, T.

2018-05-01

The effect of magnetic field on the magnetic structure associated with magnetoelectric properties in a Y-type hexaferrite, Ba1.3Sr0.7CoZnFe11AlO22, was investigated by utilizing the soft x-ray resonant diffraction technique. In this hexaferrite, the so-called alternating longitudinal conical phase is stabilized at room temperature and zero magnetic field. Below room temperature, however, this phase is transformed into the so-called transverse conical phase by applying an in-plane magnetic field (≈ 0.3 T). The transverse conical phase persists even after removing the magnetic field. The magnetoelectricity, which is magnetically-induced electric polarization, observed in the hexaferrite is discussed in terms of the temperature-dependent magnetic structure at zero field.

Hyper- and hypobaric processing of Tl-Ba-Ca-Cu-O superconductors

NASA Astrophysics Data System (ADS)

Goretta, K. C.; Routbort, J. L.; Shi, Donglu; Chen, J. G.; Hash, M. C.

1989-11-01

Tl-based superconductors of initial composition Tl:Ca:Ba:Cu equal to 2:2:2:3 and 1:3:1:3 were heated in oxygen at pressures of 10(sup 4) to 6 (times) 10(sup 5) Pa. The 2:2:2:3 composition formed primarily the 2-layer superconductor with zero resistance from 77 to 104 K. The 1:3:1:3 composition formed nearly phase pure 3-layer superconductor with a maximum zero resistance temperature of 120 K. Application of hyperbaric pressure influenced phase purities and transition temperatures slightly; phase purities decreased significantly with application of hypobaric pressures.

On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

PubMed

Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

2014-07-14

The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results.

Monte Carlo modeling the phase diagram of magnets with the Dzyaloshinskii - Moriya interaction

NASA Astrophysics Data System (ADS)

Belemuk, A. M.; Stishov, S. M.

2017-11-01

We use classical Monte Carlo calculations to model the high-pressure behavior of the phase transition in the helical magnets. We vary values of the exchange interaction constant J and the Dzyaloshinskii-Moriya interaction constant D, which is equivalent to changing spin-spin distances, as occurs in real systems under pressure. The system under study is self-similar at D / J = constant , and its properties are defined by the single variable J / T , where T is temperature. The existence of the first order phase transition critically depends on the ratio D / J . A variation of J strongly affects the phase transition temperature and width of the fluctuation region (the ;hump;) as follows from the system self-similarity. The high-pressure behavior of the spin system depends on the evolution of the interaction constants J and D on compression. Our calculations are relevant to the high pressure phase diagrams of helical magnets MnSi and Cu2OSeO3.

Moving heavy quarkonium entropy, effective string tension, and the QCD phase diagram

NASA Astrophysics Data System (ADS)

Chen, Xun; Feng, Sheng-Qin; Shi, Ya-Fei; Zhong, Yang

2018-03-01

The entropy and effective string tension of the moving heavy quark-antiquark pair in the strongly coupled plasmas are calculated by using a deformed an anti-de Sitter/Reissner-Nordström black hole metric. A sharp peak of the heavy-quarkonium entropy around the deconfinement transition can be realized in our model, which is consistent with the lattice QCD result. The effective string tension of the heavy quark-antiquark pair is related to the deconfinement phase transition. Thus, we investigate the deconfinement phase transition by analyzing the characteristics of the effective string tension with different temperatures, chemical potentials, and rapidities. It is found that the results of phase diagram calculated through effective string tension are in agreement with results calculated through a Polyakov loop. We argue that a moving system will reach the phase transition point at a lower temperature and chemical potential than a stationary system. It means that the lifetime of the moving quark-gluon plasma become longer than the static one.

Kosterlitz-Thouless transitions and phase diagrams of the interacting monomer-dimer model on a checkerboard lattice

NASA Astrophysics Data System (ADS)

Li, Sazi; Li, Wei; Chen, Ziyu

2014-11-01

Using the tensor network approach, we investigate the monomer-dimer models on a checkerboard lattice, in which there are interactions (with strength v ) between the parallel dimers on half of the plaquettes. For the fully packed interacting dimer model, we observe a Kosterlitz-Thouless (KT) transition between the low-temperature symmetry breaking and the high-temperature critical phases; for the doped monomer-dimer case with finite chemical potential μ , we also find an order-disorder phase transition which is of second order instead. We use the boundary matrix product state approach to detect the KT and second-order phase transitions and obtain the phase diagrams v -T and μ -T . Moreover, for the noninteracting monomer-dimer model (setting μ =ν =0 ), we get an extraordinarily accurate determination of the free energy per site (negative of the monomer-dimer constant h2) as f =-0.662 798 972 833 746 with the dimer density n =0.638 123 109 228 547 , both of 15 correct digits.

Vertical temperature boundary of the pseudogap under the superconducting dome in the phase diagram of Bi 2 Sr 2 CaCu 2 O 8 + δ

DOE PAGES

Loret, B.; Sakai, S.; Benhabib, S.; ...

2017-09-25

We combine electronic Raman scattering experiments with cellular dynamical mean field theory and present evidence of the pseudogap in the superconducting state of various hole-doped cuprates. In Bi 2 Sr 2 CaCu 2 O 8 + δ we also track the superconducting pseudogap hallmark, a peak-dip feature, as a function of temperature T and doping p , well beyond the optimal one. We show that, at all temperatures under the superconducting dome, the pseudogap disappears at the doping p c , between 0.222 and 0.226, where also the normal-state pseudogap collapses at a Lifshitz transition. This demonstrates that the superconductingmore » pseudogap boundary forms a vertical line in the T - p phase diagram.« less

Effect of lattice-mismatch-induced strains on coupled diffusive and displacive phase transformations

NASA Astrophysics Data System (ADS)

Bouville, Mathieu; Ahluwalia, Rajeev

2007-02-01

Materials which can undergo slow diffusive transformations as well as fast displacive transformations are studied using the phase-field method. The model captures the essential features of the time-temperature-transformation (TTT) diagrams, continuous cooling transformation (CCT) diagrams, and microstructure formation of these alloys. In some material systems there can exist an intrinsic volume change associated with these transformations. We show that these coherency strains can stabilize mixed microstructures (such as retained austenite-martensite and pearlite-martensite mixtures) by an interplay between diffusive and displacive mechanisms, which can alter TTT and CCT diagrams. Depending on the conditions there can be competitive or cooperative nucleation of the two kinds of phases. The model also shows that small differences in volume changes can have noticeable effects on the early stages of martensite formation and on the resulting microstructures.

Nonlocal equation for the superconducting gap parameter

NASA Astrophysics Data System (ADS)

Simonucci, S.; Strinati, G. Calvanese

2017-08-01

The properties are considered in detail of a nonlocal (integral) equation for the superconducting gap parameter, which is obtained by a coarse-graining procedure applied to the Bogoliubov-de Gennes (BdG) equations over the whole coupling-versus-temperature phase diagram associated with the superfluid phase. It is found that the limiting size of the coarse-graining procedure, which is dictated by the range of the kernel of this integral equation, corresponds to the size of the Cooper pairs over the whole coupling-versus-temperature phase diagram up to the critical temperature, even when Cooper pairs turn into composite bosons on the BEC side of the BCS-BEC crossover. A practical method is further implemented to solve numerically this integral equation in an efficient way, which is based on a novel algorithm for calculating the Fourier transforms. Application of this method to the case of an isolated vortex, throughout the BCS-BEC crossover and for all temperatures in the superfluid phase, helps clarifying the nature of the length scales associated with a single vortex and the kinds of details that are in practice disposed off by the coarse-graining procedure on the BdG equations.

Computer program for preliminary design analysis of axial-flow turbines

NASA Technical Reports Server (NTRS)

Glassman, A. J.

1972-01-01

The program method is based on a mean-diameter flow analysis. Input design requirements include power or pressure ratio, flow, temperature, pressure, and speed. Turbine designs are generated for any specified number of stages and for any of three types of velocity diagrams (symmetrical, zero exit swirl, or impulse). Exit turning vanes can be included in the design. Program output includes inlet and exit annulus dimensions, exit temperature and pressure, total and static efficiencies, blading angles, and last-stage critical velocity ratios. The report presents the analysis method, a description of input and output with sample cases, and the program listing.

Enhancement of superconductivity under pressure and the magnetic phase diagram of tantalum disulfide single crystals

PubMed Central

Abdel-Hafiez, M.; Zhao, X.-M.; Kordyuk, A. A.; Fang, Y.-W.; Pan, B.; He, Z.; Duan, C.-G.; Zhao, J.; Chen, X.-J.

2016-01-01

In low-dimensional electron systems, charge density waves (CDW) and superconductivity are two of the most fundamental collective quantum phenomena. For all known quasi-two-dimensional superconductors, the origin and exact boundary of the electronic orderings and superconductivity are still attractive problems. Through transport and thermodynamic measurements, we report on the field-temperature phase diagram in 2H-TaS2 single crystals. We show that the superconducting transition temperature (Tc) increases by one order of magnitude from temperatures at 0.98 K up to 9.15 K at 8.7 GPa when the Tc becomes very sharp. Additionally, the effects of 8.7 GPa illustrate a suppression of the CDW ground state, with critically small Fermi surfaces. Below the Tc the lattice of magnetic flux lines melts from a solid-like state to a broad vortex liquid phase region. Our measurements indicate an unconventional s-wave-like picture with two energy gaps evidencing its multi-band nature. PMID:27534898

Tricritical wings and modulated magnetic phases in LaCrGe 3 under pressure

DOE PAGES

Kaluarachchi, Udhara S.; Bud’ko, Sergey L.; Canfield, Paul C.; ...

2017-09-15

Experimental and theoretical investigations on itinerant ferromagnetic systems under pressure have shown that ferromagnetic quantum criticality is avoided either by a change of the transition order, becoming of the first order at a tricritical point, or by the appearance of modulated magnetic phases. In the first case, the application of a magnetic field reveals a wing-structure phase diagram as seen in itinerant ferromagnets such as ZrZn 2 and UGe 2. Secondly, no tricritical wings have been observed so far. Here, we report on the discovery of wing-structure as well as the appearance of modulated magnetic phases in the temperature-pressure-magnetic fieldmore » phase diagram of LaCrGe 3. Our investigation of LaCrGe 3 reveals a double-wing structure indicating strong similarities with ZrZn 2 and UGe 2. Unlike these simpler systems, LaCrGe 3 also shows modulated magnetic phases similar to CeRuPO. Our finding provides an example of an additional possibility for the phase diagram of metallic quantum ferromagnets.« less

Highly Accurate Calculations of the Phase Diagram of Cold Lithium

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Baczewski, Andrew

The phase diagram of lithium is particularly complicated, exhibiting many different solid phases under the modest application of pressure. Experimental efforts to identify these phases using diamond anvil cells have been complemented by ab initio theory, primarily using density functional theory (DFT). Due to the multiplicity of crystal structures whose enthalpy is nearly degenerate and the uncertainty introduced by density functional approximations, we apply the highly accurate many-body diffusion Monte Carlo (DMC) method to the study of the solid phases at low temperature. These calculations span many different phases, including several with low symmetry, demonstrating the viability of DMC as a method for calculating phase diagrams for complex solids. Our results can be used as a benchmark to test the accuracy of various density functionals. This can strengthen confidence in DFT based predictions of more complex phenomena such as the anomalous melting behavior predicted for lithium at high pressures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Phase diagram of the ultrafast photoinduced insulator-metal transition in vanadium dioxide

NASA Astrophysics Data System (ADS)

Cocker, T. L.; Titova, L. V.; Fourmaux, S.; Holloway, G.; Bandulet, H.-C.; Brassard, D.; Kieffer, J.-C.; El Khakani, M. A.; Hegmann, F. A.

2012-04-01

We use time-resolved terahertz spectroscopy to probe the ultrafast dynamics of the insulator-metal phase transition induced by femtosecond laser pulses in a nanogranular vanadium dioxide (VO2) film. Based on the observed thresholds for characteristic transient terahertz dynamics, a phase diagram of critical pump fluence versus temperature for the insulator-metal phase transition in VO2 is established for the first time over a broad range of temperatures down to 17 K. We find that both Mott and Peierls mechanisms are present in the insulating state and that the photoinduced transition is nonthermal. We propose a critical-threshold model for the ultrafast photoinduced transition based on a critical density of electrons and a critical density of coherently excited phonons necessary for the structural transition to the metallic state. As a result, evidence is found at low temperatures for an intermediate metallic state wherein the Mott state is melted but the Peierls distortion remains intact, consistent with recent theoretical predictions. Finally, the observed terahertz conductivity dynamics above the photoinduced transition threshold reveal nucleation and growth of metallic nanodomains over picosecond time scales.

Phase transformation and long-term service of high-temperature martensitic chromium steels

NASA Astrophysics Data System (ADS)

Kalashnikov, I. S.; Tarasenko, L.; Acselrad, O.; Pereira, L. C.; Shalkevich, A.; Soboleva, G.

2000-02-01

Martensitic high Cr (10 - 16%) steels alloyed with Ni (Co), Mo, W, V, and N are widely used in constructions subjected to cyclic loads at temperatures up to 600 degrees Celsius, in general after quenching from 1100 - 1150 degrees Celsius followed by tempering at 650 - 690 degrees Celsius. Due to long term service exposure at high temperatures, different microstructural changes take place, such as second-phases precipitation, formation of low-angle grain boundaries, as well as internal damage caused by cyclic loads and creep. Specific phase diagrams are presented that can be used to define time periods for reliable operation of parts with given composition, based on the time required for the appearance of second phase particles known to be detrimental to mechanical strength and performance. Restoring thermal treatments to be applied after long time exposure at service conditions, aiming at increasing service life, are also presented and discussed. The combined use of the diagrams and the restoring treatment ensures prediction of a reliable service-life period for components made of these steels.

Phase transformation and long-term service of high-temperature martensitic chromium steels

NASA Astrophysics Data System (ADS)

Kalashnikov, I. S.; Tarasenko, L.; Acselrad, O.; Pereira, L. C.; Shalkevich, A.; Soboleva, G.

2001-02-01

Martensitic high Cr (10 - 16%) steels alloyed with Ni (Co), Mo, W, V, and N are widely used in constructions subjected to cyclic loads at temperatures up to 600 degrees Celsius, in general after quenching from 1100 - 1150 degrees Celsius followed by tempering at 650 - 690 degrees Celsius. Due to long term service exposure at high temperatures, different microstructural changes take place, such as second-phases precipitation, formation of low-angle grain boundaries, as well as internal damage caused by cyclic loads and creep. Specific phase diagrams are presented that can be used to define time periods for reliable operation of parts with given composition, based on the time required for the appearance of second phase particles known to be detrimental to mechanical strength and performance. Restoring thermal treatments to be applied after long time exposure at service conditions, aiming at increasing service life, are also presented and discussed. The combined use of the diagrams and the restoring treatment ensures prediction of a reliable service-life period for components made of these steels.

Structural phase transitions in the Ag{sub 2}Nb{sub 4}O{sub 11}-Na{sub 2}Nb{sub 4}O{sub 11} solid solution

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

Woodward, David I., E-mail: d.i.woodward@warwick.ac.uk; Lees, Martin R.; Thomas, Pam A.

2012-08-15

The phase transitions between various structural modifications of the natrotantite-structured system xAg{sub 2}Nb{sub 4}O{sub 11}-(1-x)Na{sub 2}Nb{sub 4}O{sub 11} have been investigated and a phase diagram constructed as a function of temperature and composition. This shows three separate phase transition types: (1) paraelectric-ferroelectric, (2) rhombohedral-monoclinic and (3) a phase transition within the ferroelectric rhombohedral zone between space groups R3c and R3. The parent structure for the entire series has space group R3{sup Macron }c. Compositions with x>0.75 are rhombohedral at all temperatures whereas compositions with x<0.75 are all monoclinic at room temperature and below. At x=0.75, rhombohedral and monoclinic phases coexistmore » with the phase boundary below room temperature being virtually temperature-independent. The ferroelectric phase boundary extends into the monoclinic phase field. No evidence was found for the R3-R3c phase boundary extending into the monoclinic phase field and it is concluded that a triple point is formed. - Graphical abstract: Phase diagram for xAg{sub 2}Nb{sub 4}O{sub 11}-(1-x)Na{sub 2}Nb{sub 4}O{sub 11} solid solution showing changes in crystal symmetry as a function of temperature and composition. The crystal structure is depicted. Highlights: Black-Right-Pointing-Triangle Ferroelectric, rhombohedral Ag{sub 2}Nb{sub 4}O{sub 11} in solid solution with monoclinic Na{sub 2}Nb{sub 4}O{sub 11}. Black-Right-Pointing-Triangle Three phase boundaries were studied as a function of composition and temperature. Black-Right-Pointing-Triangle Both rhombohedral and monoclinic variants exhibit ferroelectricity. The parent phase of the series has space group R3{sup Macron }c.« less

Pseudogap temperature T* of cuprate superconductors from the Nernst effect

NASA Astrophysics Data System (ADS)

Cyr-Choinière, O.; Daou, R.; Laliberté, F.; Collignon, C.; Badoux, S.; LeBoeuf, D.; Chang, J.; Ramshaw, B. J.; Bonn, D. A.; Hardy, W. N.; Liang, R.; Yan, J.-Q.; Cheng, J.-G.; Zhou, J.-S.; Goodenough, J. B.; Pyon, S.; Takayama, T.; Takagi, H.; Doiron-Leyraud, N.; Taillefer, Louis

2018-02-01

We use the Nernst effect to delineate the boundary of the pseudogap phase in the temperature-doping phase diagram of hole-doped cuprate superconductors. New data for the Nernst coefficient ν (T ) of YBa2Cu3Oy (YBCO), La1.8 -xEu0.2SrxCuO4 (Eu-LSCO), and La1.6 -xNd0.4SrxCuO4 (Nd-LSCO) are presented and compared with previously published data on YBCO, Eu-LSCO, Nd-LSCO, and La2 -xSrxCuO4 (LSCO). The temperature Tν at which ν /T deviates from its high-temperature linear behavior is found to coincide with the temperature at which the resistivity ρ (T ) deviates from its linear-T dependence, which we take as the definition of the pseudogap temperature T★—in agreement with the temperature at which the antinodal spectral gap detected in angle-resolved photoemission spectroscopy (ARPES) opens. We track T★ as a function of doping and find that it decreases linearly vs p in all four materials, having the same value in the three LSCO-based cuprates, irrespective of their different crystal structures. At low p ,T★ is higher than the onset temperature of the various orders observed in underdoped cuprates, suggesting that these orders are secondary instabilities of the pseudogap phase. A linear extrapolation of T★(p ) to p =0 yields T★(p →0 ) ≃TN (0), the Néel temperature for the onset of antiferromagnetic order at p =0 , suggesting that there is a link between pseudogap and antiferromagnetism. With increasing p ,T★(p ) extrapolates linearly to zero at p ≃pc 2 , the critical doping below which superconductivity emerges at high doping, suggesting that the conditions which favor pseudogap formation also favor pairing. We also use the Nernst effect to investigate how far superconducting fluctuations extend above the critical temperature Tc, as a function of doping, and find that a narrow fluctuation regime tracks Tc, and not T★. This confirms that the pseudogap phase is not a form of precursor superconductivity, and fluctuations in the phase of the superconducting order parameter are not what causes Tc to fall on the underdoped side of the Tc dome.

Advanced methods for preparation and characterization of infrared detector materials

NASA Technical Reports Server (NTRS)

Broerman, J. G.; Morris, B. J.; Meschter, P. J.

1983-01-01

Crystals were prepared by the Bridgman-Stockbarger method with a wide range of crystal growth rates and temperature gradients adequate to prevent constitutional supercooling under diffusion-limited, steady-state, growth conditions. The longitudinal compositional gradients for different growth conditions and alloy compositions were calculated and compared with experimental data to develop a quantitative model of solute redistribution during the crystal growth of the alloys. Measurements were performed to ascertain the effect of growth conditions on radial compositional gradients. The pseudobinary HgTe-CdTe constitutional phase diagram was determined by precision differential-thermal-analysis measurements and used to calculate the segregation coefficient of Cd as a function of x and interface temperature. Experiments were conducted to determine the ternary phase equilibria in selected regions of the Hg-Cd-Te constitutional phase diagram. Electron and hole mobilities as functions of temperature were analyzed to establish charge-carrier scattering probabilities. Computer algorithms specific to Hg(1-x)CdxTe were developed for calculations of the charge-carrier concentration, charge-carrier mobilities, Hall coefficient, and Dermi Fermi energy as functions of x, temperature, ionized donor and acceptor concentrations, and neutral defect concentrations.

The global phase diagram of the Gay-Berne model

NASA Astrophysics Data System (ADS)

de Miguel, Enrique; Vega, Carlos

2002-10-01

The phase diagram of the Gay-Berne model with anisotropy parameters κ=3, κ'=5 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading to the determination of the free energy of the solid at a reference density. Using the equation of state and free energies of the isotropic and nematic phases available in the existing literature the fluid-solid equilibrium was calculated for the temperatures selected. Taking these fluid-solid equilibrium results as the starting points, the fluid-solid equilibrium curve was determined for a wide range of temperatures using Gibbs-Duhem integration. At high temperatures the sequence of phases encountered on compression is isotropic to nematic, and then nematic to solid. For reduced temperatures below T=0.85 the sequence is from the isotropic phase directly to the solid state. In view of this we locate the isotropic-nematic-solid triple point at TINS=0.85. The present results suggest that the high-density phase designated smectic B in previous simulations of the model is in fact a molecular solid and not a smectic liquid crystal. It seems that no thermodynamically stable smectic phase appears for the Gay-Berne model with the choice of parameters used in this work. We locate the vapor-isotropic liquid-solid triple point at a temperature TVIS=0.445. Considering that the critical temperatures is Tc=0.473, the Gay-Berne model used in this work presents vapor-liquid separation over a rather narrow range of temperatures. It is suggested that the strong lateral attractive interactions present in the Gay-Berne model stabilizes the layers found in the solid phase. The large stability of the solid phase, particularly at low temperatures, would explain the unexpectedly small liquid range observed in the vapor-liquid region.

Yang-Mills correlators across the deconfinement phase transition

NASA Astrophysics Data System (ADS)

Reinosa, U.; Serreau, J.; Tissier, M.; Tresmontant, A.

2017-02-01

We compute the finite temperature ghost and gluon propagators of Yang-Mills theory in the Landau-DeWitt gauge. The background field that enters the definition of the latter is intimately related with the (gauge-invariant) Polyakov loop and serves as an equivalent order parameter for the deconfinement transition. We use an effective gauge-fixed description where the nonperturbative infrared dynamics of the theory is parametrized by a gluon mass which, as argued elsewhere, may originate from the Gribov ambiguity. In this scheme, one can perform consistent perturbative calculations down to infrared momenta, which have been shown to correctly describe the phase diagram of Yang-Mills theories in four dimensions as well as the zero-temperature correlators computed in lattice simulations. In this article, we provide the one-loop expressions of the finite temperature Landau-DeWitt ghost and gluon propagators for a large class of gauge groups and present explicit results for the SU(2) case. These are substantially different from those previously obtained in the Landau gauge, which corresponds to a vanishing background field. The nonanalyticity of the order parameter across the transition is directly imprinted onto the propagators in the various color modes. In the SU(2) case, this leads, for instance, to a cusp in the electric and magnetic gluon susceptibilities as well as similar signatures in the ghost sector. We mention the possibility that such distinctive features of the transition could be measured in lattice simulations in the background field gauge studied here.

Phase separations in mixtures of a liquid crystal and a nanocolloidal particle.

PubMed

Matsuyama, Akihiko

2009-11-28

We present a mean field theory to describe phase separations in mixtures of a liquid crystal and a nanocolloidal particle. By taking into account a nematic, a smectic A ordering of the liquid crystal, and a crystalline ordering of the nanoparticle, we calculate the phase diagrams on the temperature-concentration plane. We predict various phase separations, such as a smectic A-crystal phase separation and a smectic A-isotropic-crystal triple point, etc., depending on the interactions between the liquid crystal and the colloidal surface. Inside binodal curves, we find new unstable and metastable regions, which are important in the phase ordering dynamics. We also find a crystalline ordering of the nanoparticles dispersed in a smectic A phase and a nematic phase. The cooperative phenomena between liquid-crystalline ordering and crystalline ordering induce a variety of phase diagrams.

The upper critical field of filamentary Nb3Sn conductors

NASA Astrophysics Data System (ADS)

Godeke, A.; Jewell, M. C.; Fischer, C. M.; Squitieri, A. A.; Lee, P. J.; Larbalestier, D. C.

2005-05-01

We have examined the upper critical field of a large and representative set of present multifilamentary Nb3Sn wires and one bulk sample over a temperature range from 1.4 K up to the zero-field critical temperature. Since all present wires use a solid-state diffusion reaction to form the A15 layers, inhomogeneities with respect to Sn content are inevitable, in contrast to some previously studied homogeneous samples. Our study emphasizes the effects that these inevitable inhomogeneities have on the field-temperature phase boundary. The property inhomogeneities are extracted from field-dependent resistive transitions which we find broaden with increasing inhomogeneity. The upper 90%-99% of the transitions clearly separates alloyed and binary wires but a pure, Cu-free binary bulk sample also exhibits a zero-temperature critical field that is comparable to the ternary wires. The highest μ0Hc2 detected in the ternary wires are remarkably constant: The highest zero-temperature upper critical fields and zero-field critical temperatures fall within 29.5±0.3 and 17.8±0.3K, respectively, independent of the wire layout. The complete field-temperature phase boundary can be described very well with the relatively simple Maki-DeGennes model using a two-parameter fit, independent of composition, strain state, sample layout, or applied critical state criterion.

Induced smectic phase in binary mixtures of twist-bend nematogens.

PubMed

Knežević, Anamarija; Dokli, Irena; Sapunar, Marin; Šegota, Suzana; Baumeister, Ute; Lesac, Andreja

2018-01-01

The investigation of liquid crystal (LC) mixtures is of great interest in tailoring material properties for specific applications. The recent discovery of the twist-bend nematic phase (N TB ) has sparked great interest in the scientific community, not only from a fundamental viewpoint, but also due to its potential for innovative applications. Here we report on the unexpected phase behaviour of a binary mixture of twist-bend nematogens. A binary phase diagram for mixtures of imino-linked cyanobiphenyl (CBI) dimer and imino-linked benzoyloxy-benzylidene (BB) dimer shows two distinct domains. While mixtures containing less than 35 mol % of BB possess a wide temperature range twist-bend nematic phase, the mixtures containing 55-80 mol % of BB exhibit a smectic phase despite that both pure compounds display a Iso-N-N TB -Cr phase sequence. The phase diagram shows that the addition of BB of up to 30 mol % significantly extends the temperature range of the N TB phase, maintaining the temperature range of the nematic phase. The periodicity, obtained by atomic force microscopy (AFM) imaging, is in the range of 6-7 nm. The induction of the smectic phase in the mixtures containing 55-80 mol % of BB was confirmed using polarising optical microscopy (POM), differential scanning calorimetry (DSC) and X-ray diffraction. The origin of the intercalated smectic phase was unravelled by combined spectroscopic and computational methods and can be traced to conformational disorder of the terminal chains. These results show the importance of understanding the phase behaviour of binary mixtures, not only in targeting a wide temperature range but also in controlling the self-organizing processes.

Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions

NASA Astrophysics Data System (ADS)

Engelmann, Yannick; Bogaerts, Annemie; Neyts, Erik C.

2014-09-01

Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.

Competing magnetostructural phases in a semiclassical system

NASA Astrophysics Data System (ADS)

O'Neal, Kenneth R.; Lee, Jun Hee; Kim, Maeng-Suk; Manson, Jamie L.; Liu, Zhenxian; Fishman, Randy S.; Musfeldt, Janice L.

2017-11-01

The interplay between charge, structure, and magnetism gives rise to rich phase diagrams in complex materials with exotic properties emerging when phases compete. Molecule-based materials are particularly advantageous in this regard due to their low energy scales, flexible lattices, and chemical tunability. Here, we bring together high pressure Raman scattering, modeling, and first principles calculations to reveal the pressure-temperature-magnetic field phase diagram of Mn[N(CN)2]2. We uncover how hidden soft modes involving octahedral rotations drive two pressure-induced transitions triggering the low → high magnetic anisotropy crossover and a unique reorientation of exchange planes. These magnetostructural transitions and their mechanisms highlight the importance of spin-lattice interactions in establishing phases with novel magnetic properties in Mn(II)-containing systems.

Waterlike anomalies in a two-dimensional core-softened potential

NASA Astrophysics Data System (ADS)

Bordin, José Rafael; Barbosa, Marcia C.

2018-02-01

We investigate the structural, thermodynamic, and dynamic behavior of a two-dimensional (2D) core-corona system using Langevin dynamics simulations. The particles are modeled by employing a core-softened potential which exhibits waterlike anomalies in three dimensions. In previous studies in a quasi-2D system a new region in the pressure versus temperature phase diagram of structural anomalies was observed. Here we show that for the two-dimensional case two regions in the pressure versus temperature phase diagram with structural, density, and diffusion anomalies are observed. Our findings indicate that, while the anomalous region at lower densities is due the competition between the two length scales in the potential at higher densities, the anomalous region is related to the reentrance of the melting line.

Field-temperature phase diagram and entropy landscape of CeAuSb 2

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

Zhao, Lishan; Yelland, Edward A.; Bruin, Jan A. N.

2016-05-12

Here, we report a field-temperature phase diagram and an entropy map for the heavy-fermion compound CeAuSb 2. CeAuSb 2 orders antiferromagnetically below T N = 6.6 K and has two metamagnetic transitions, at 2.8 and 5.6 T. The locations of the critical end points of the metamagnetic transitions, which may play a strong role in the putative quantum criticality of CeAuSb 2 and related compounds, are identified. The entropy map reveals an apparent entropy balance with Fermi-liquid behavior, implying that above the Neel transition the Ce moments are incorporated into the Fermi liquid. High-field data showing that the magnetic behaviormore » is remarkably anisotropic are also reported.« less

Insight into the Am-O Phase Equilibria: A Thermodynamic Study Coupling High-Temperature XRD and CALPHAD Modeling.

PubMed

Epifano, Enrica; Guéneau, Christine; Belin, Renaud C; Vauchy, Romain; Lebreton, Florent; Richaud, Jean-Christophe; Joly, Alexis; Valot, Christophe; Martin, Philippe M

2017-07-03

In the frame of minor actinide transmutation, americium can be diluted in UO 2 and (U, Pu)O 2 fuels burned in fast neutron reactors. The first mandatory step to foresee the influence of Am on the in-reactor behavior of transmutation targets or fuel is to have fundamental knowledge of the Am-O binary system and, in particular, of the AmO 2-x phase. In this study, we coupled HT-XRD (high-temperature X-ray diffraction) experiments with CALPHAD thermodynamic modeling to provide new insights into the structural properties and phase equilibria in the AmO 2-x -AmO 1.61+x -Am 2 O 3 domain. Because of this approach, we were able for the first time to assess the relationships between temperature, lattice parameter, and hypostoichiometry for fcc AmO 2-x . We showed the presence of a hyperstoichiometric existence domain for the bcc AmO 1.61+x phase and the absence of a miscibility gap in the fcc AmO 2-x phase, contrary to previous representations of the phase diagram. Finally, with the new experimental data, a new CALPHAD thermodynamic model of the Am-O system was developed, and an improved version of the phase diagram is presented.

Sealed-tube synthesis and phase diagram of Li{sub x}TiS{sub 2} (0 ≤ x ≤1)

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

Zhang, Ziping; National Laboratory for Superconductivity, Institute of Physics, Chinese Academy of Science, Beijing 100190; Dong, Cheng, E-mail: chengdon@aphy.iphy.ac.cn

2015-01-15

Graphical abstract: We reported a new method to prepare Li{sub x}TiS{sub 2} (0 ≤ x ≤ 1) at 600 °C in sealed tube using Li{sub 2}S aslithium source. A schematic phase diagram of the Li{sub x}TiS{sub 2} system has been constructed based on the DTA and XRD data. - Abstract: We reported a new method to prepare Li{sub x}TiS{sub 2} (0 ≤ x ≤ 1) at 600 °C in sealed tube using Li{sub 2}S as lithium source. The Li{sub x}TiS{sub 2} samples were characterized by powder X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy, and differential thermal analysis. Themore » variations of the lattice parameters with lithium content x in Li{sub x}TiS{sub 2} were determined by X-ray powder diffraction analysis for both 1T and 3R phases. The phase transition between low-temperature 1T phase and high-temperature 3R phase was confirmed by the powder X-ray diffraction analysis. Based on the differential thermal analysis and X-ray diffraction results, a schematic phase diagram of the Li{sub x}TiS{sub 2} system has been constructed, providing a guideline to synthesize Li{sub x}TiS{sub 2} in 1T structure or 3R structure.« less

Near-zero thermal expansion in magnetically ordered state in dysprosium at high pressures and low temperatures

NASA Astrophysics Data System (ADS)

Hope, Kevin M.; Samudrala, Gopi K.; Vohra, Yogesh K.

2017-01-01

The atomic volume of rare earth metal dysprosium (Dy) has been measured up to high pressures of 35 GPa and low temperatures between 200 and 7 K in a diamond anvil cell using angle dispersive X-ray diffraction at a synchrotron source. The hexagonal close-packed (hcp), alpha-Samarium (α-Sm), and double hexagonal close-packed (dhcp) phases are observed to be stable in Dy under high-pressure and low-temperature conditions achieved in our experiments. Dy is known to undergo magnetic ordering below 176 K at ambient pressure with magnetic ordering Néel temperature (TN) that changes rapidly with increasing pressure. Our experimental measurement shows that Dy has near-zero thermal expansion in the magnetically ordered state and normal thermal expansion in the paramagnetic state for all the three known high pressure phases (hcp, α-Sm, and dhcp) to 35 GPa. This near-zero thermal expansion behavior in Dy is observed below the magnetic ordering temperature TN at all pressures up to 35 GPa.

Magnetic and magnetocaloric properties of the exactly solvable mixed-spin Ising model on a decorated triangular lattice in a magnetic field

NASA Astrophysics Data System (ADS)

Gálisová, Lucia; Strečka, Jozef

2018-05-01

The ground state, zero-temperature magnetization process, critical behaviour and isothermal entropy change of the mixed-spin Ising model on a decorated triangular lattice in a magnetic field are exactly studied after performing the generalized decoration-iteration mapping transformation. It is shown that both the inverse and conventional magnetocaloric effect can be found near the absolute zero temperature. The former phenomenon can be found in a vicinity of the discontinuous phase transitions and their crossing points, while the latter one occurs in some paramagnetic phases due to a spin frustration to be present at zero magnetic field. The inverse magnetocaloric effect can also be detected slightly above continuous phase transitions following the power-law dependence | - ΔSisomin | ∝hn, where n depends basically on the ground-state spin ordering.

Electronic phase diagram of disordered Co doped BaFe2As2-δ

NASA Astrophysics Data System (ADS)

Kurth, F.; Iida, K.; Trommler, S.; Hänisch, J.; Nenkov, K.; Engelmann, J.; Oswald, S.; Werner, J.; Schultz, L.; Holzapfel, B.; Haindl, S.

2013-02-01

Superconducting and normal state transport properties in iron pnictides are sensitive to disorder and impurity scattering. By investigation of Ba(Fe1-xCox)2As2-δ thin films with varying Co concentrations we demonstrate that in the dirty limit the superconducting dome in the electronic phase diagram of Ba(Fe1-xCox)2As2-δ shifts towards lower doping concentrations, which differs significantly from observations in single crystals. We show that especially in the underdoped regime superconducting transition temperatures higher than 27 K are possible.

Antiferromagnetism and phase diagram in ammoniated alkali fulleride salts

PubMed

Takenobu; Muro; Iwasa; Mitani

2000-07-10

Intercalation of neutral ammonia molecules into trivalent face-centered-cubic (fcc) fulleride superconductors induces a dramatic change in electronic states. Monoammoniated alkali fulleride salts (NH3)K3-xRbxC60, forming an isostructural orthorhombic series, undergo an antiferromagnetic transition, which was found by the electron spin resonance experiment. The Neel temperature first increases with the interfullerene spacing and then decreases for (NH3)Rb3C60, forming a maximum at 76 K. This feature is explained by the generalized phase diagram of Mott-Hubbard transition with an antiferromagnetic ground state.

Formation of gamma(sup prime)-Ni3Al via the Peritectoid Reaction: gamma + beta (+ Al2O3)=gamma(sup prime)(+ Al2O3)

NASA Technical Reports Server (NTRS)

Copeland, Evan

2008-01-01

The activities of Al and Ni were measured using multi-cell Knudsen effusion-cell mass spectrometry (multi-cell KEMS), over the composition range 8-32 at.%Al and temperature range T=1400-1750 K in the Ni-Al-O system. These measurements establish that equilibrium solidification of gamma(sup prime)-Ni3Al-containing alloys occurs by the eutectic reaction, L (+ Al2O3)=gamma + Beta(+ Al2O3), at 1640 +/- 1 K and a liquid composition of 24.8 +/- 0.2 at.%al (at an unknown oxygen content). The {gamma + Beta (+Al2O3} phase field is stable over the temperature range 1633-1640 K, and gamma(sup prime)-Ni3Al forms via the peritectoid, gamma + Beta (+ Al2O3)=gamma(sup prime) (+ Al2O3), at 1633 +/- 1 K. This behavior is consistent with the current Ni-Al phase diagram and a new diagram is proposed. This new Ni-Al phase diagram explains a number of unusual steady-state solidification structures reported previously and provides a much simpler reaction scheme in the vicinity of the gamma(sup prime)-Ni2Al phase field.

Chiral symmetry restoration at finite temperature and chemical potential in the improved ladder approximation

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

Taniguchi, Y.; Yoshida, Y.

1997-02-01

The chiral symmetry of QCD is studied at finite temperature and chemical potential using the Schwinger-Dyson equation in the improved ladder approximation. We calculate three order parameters: the vacuum expectation value of the quark bilinear operator, the pion decay constant, and the quark mass gap. We have a second order phase transition at the temperature T{sub c}=169 MeV along the zero chemical potential line, and a first order phase transition at the chemical potential {mu}{sub c}=598 MeV along the zero temperature line. We also calculate the critical exponents of the three order parameters. {copyright} {ital 1997} {ital The American Physicalmore » Society}« less

Anomalous glassy dynamics in simple models of dense biological tissue

NASA Astrophysics Data System (ADS)

Sussman, Daniel M.; Paoluzzi, M.; Marchetti, M. Cristina; Manning, M. Lisa

2018-02-01

In order to understand the mechanisms for glassy dynamics in biological tissues and shed light on those in non-biological materials, we study the low-temperature disordered phase of 2D vertex-like models. Recently it has been noted that vertex models have quite unusual behavior in the zero-temperature limit, with rigidity transitions that are controlled by residual stresses and therefore exhibit very different scaling and phenomenology compared to particulate systems. Here we investigate the finite-temperature phase of two-dimensional Voronoi and Vertex models, and show that they have highly unusual, sub-Arrhenius scaling of dynamics with temperature. We connect the anomalous glassy dynamics to features of the potential energy landscape associated with zero-temperature inherent states.

Asymmetric Quintuplet Condensation in the Frustrated S=1 Spin Dimer Compound Ba3Mn2O8

NASA Astrophysics Data System (ADS)

Samulon, E. C.; Kohama, Y.; McDonald, R. D.; Shapiro, M. C.; Al-Hassanieh, K. A.; Batista, C. D.; Jaime, M.; Fisher, I. R.

2009-07-01

Ba3Mn2O8 is a spin-dimer compound based on pairs of S=1, 3d2, Mn5+ ions arranged on a triangular lattice. Antiferromagnetic intradimer exchange leads to a singlet ground state in zero field, with excited triplet and quintuplet states at higher energy. High field thermodynamic measurements are used to establish the phase diagram, revealing a substantial asymmetry of the quintuplet condensate. This striking effect, all but absent for the triplet condensate, is due to a fundamental asymmetry in quantum fluctuations of the paramagnetic phases near the various critical fields.

Magnetic phase diagram of Ba3CoSb2O9 as determined by ultrasound velocity measurements

NASA Astrophysics Data System (ADS)

Quirion, G.; Lapointe-Major, M.; Poirier, M.; Quilliam, J. A.; Dun, Z. L.; Zhou, H. D.

2015-07-01

Using high-resolution sound velocity measurements we have obtained a very precise magnetic phase diagram of Ba3CoSb2O9 , a material that is considered to be an archetype of the spin-1/2 triangular-lattice antiferromagnet. Results obtained for the field parallel to the basal plane (up to 18 T) show three phase transitions, consistent with predictions based on simple two-dimensional isotropic Heisenberg models and previous experimental investigations. The phase diagram obtained for the field perpendicular to the basal plane clearly reveals an easy-plane character of this compound and, in particular, our measurements show a single first-order phase transition at Hc 1=12.0 T which can be attributed to a spin flop between an umbrella-type configuration and a coplanar V -type order where spins lie in a plane perpendicular to the a b plane. At low temperatures, softening of the lattice within some of the ordered phases is also observed and may be a result of residual spin fluctuations.

Cloud Point and Liquid-Liquid Equilibrium Behavior of Thermosensitive Polymer L61 and Salt Aqueous Two-Phase System.

PubMed

Rao, Wenwei; Wang, Yun; Han, Juan; Wang, Lei; Chen, Tong; Liu, Yan; Ni, Liang

2015-06-25

The cloud point of thermosensitive triblock polymer L61, poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO), was determined in the presence of various electrolytes (K2HPO4, (NH4)3C6H5O7, and K3C6H5O7). The cloud point of L61 was lowered by the addition of electrolytes, and the cloud point of L61 decreased linearly with increasing electrolyte concentration. The efficacy of electrolytes on reducing cloud point followed the order: K3C6H5O7 > (NH4)3C6H5O7 > K2HPO4. With the increase in salt concentration, aqueous two-phase systems exhibited a phase inversion. In addition, increasing the temperature reduced the concentration of salt needed that could promote phase inversion. The phase diagrams and liquid-liquid equilibrium data of the L61-K2HPO4/(NH4)3C6H5O7/K3C6H5O7 aqueous two-phase systems (before the phase inversion but also after phase inversion) were determined at T = (25, 30, and 35) °C. Phase diagrams of aqueous two-phase systems were fitted to a four-parameter empirical nonlinear expression. Moreover, the slopes of the tie-lines and the area of two-phase region in the diagram have a tendency to rise with increasing temperature. The capacity of different salts to induce aqueous two-phase system formation was the same order as the ability of salts to reduce the cloud point.

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

Sun, Pei; Fang, Z. Zak; Koopman, Mark

Hydrogen has been investigated for decades as a temporary alloying element to refine the microstructure of Ti-6Al-4V, and is now being used in a novel powder metallurgy method known as "hydrogen sintering and phase transformation". Pseudo-binary phase diagrams of (Ti-6Al-4V)-xH have been studied and developed, but are not well established due to methodological limitations. In this paper, in situ studies of phase transformations during hydrogenation and dehydrogenation of (Ti-6Al-4V)-xH alloys were conducted using high-energy synchrotron X-ray diffraction (XRD), thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The eutectoid phase transformation of β ↔ α + δ was observed in themore » (Ti-6Al-4V)-xH alloy via in situ synchrotron XRD at 211 °C with a hydrogen concentration of 37.5 at.% (measured using TGA-DSC). The relationships of hydrogen composition to partial pressure and temperature were investigated in the temperature range 450-900°C. Based on these results, a partial pseudo-binary phase diagram of (Ti-6Al-4V)-xH is proposed for hydrogen compositions up to 60 at.% in the temperature range 100-900°C. Using the data collected in real time under controlled parameters of temperature, composition and hydrogen partial pressure, this work characterizes relevant phase transformations and microstructural evolution for practical titanium-hydrogen technologies of Ti-6Al-4V.« less

Strain Phase Diagram of SrTiO3 Thin Films

NASA Astrophysics Data System (ADS)

He, Feizhou; Shapiro, S. M.

2005-03-01

SrTiO3 thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of oxide films. The basic phenomena revealed will apply to a variety of important structural transitions including the ferroelectric transition. Highly strained, epitaxial films of SrTiO3 were grown on different substrates. The structural phase transition temperature Tc increases from 105 K in bulk STO to 167 K for films under tensile strain and 330 K for films with compressive strain. The measured temperature-strain phase diagram is qualitatively consistent with theory [1], however the increase in Tc is much larger than predicted in all cases. The symmetry of the phases involved in the transition is different from the corresponding bulk structures largely because of epitaxial constraint, the clamping effect. Thus the shape of the STO unit cell is tetragonal at all temperatures. The possibility exists of a very unique low temperature phase with orthorhombic symmetry (Cmcm) but tetragonal unit cell shape. More generally, we have characterized at least three different manifestations of the clamping effect, showing it is much more subtle than usually recognized. This work is supported through NSF DMR-0239667, DMR-0132918, by the Research Corp, and at BNL by the US DOE DE-AC02-98CH10886. [1] N. A. Pertsev, A. K. Tagantsev and N. Setter, Phys. Rev. B61, R825 (2000).

Unconventional superconductivity in magic-angle graphene superlattices

NASA Astrophysics Data System (ADS)

Cao, Yuan; Fatemi, Valla; Fang, Shiang; Watanabe, Kenji; Taniguchi, Takashi; Kaxiras, Efthimios; Jarillo-Herrero, Pablo

2018-04-01

The behaviour of strongly correlated materials, and in particular unconventional superconductors, has been studied extensively for decades, but is still not well understood. This lack of theoretical understanding has motivated the development of experimental techniques for studying such behaviour, such as using ultracold atom lattices to simulate quantum materials. Here we report the realization of intrinsic unconventional superconductivity—which cannot be explained by weak electron–phonon interactions—in a two-dimensional superlattice created by stacking two sheets of graphene that are twisted relative to each other by a small angle. For twist angles of about 1.1°—the first ‘magic’ angle—the electronic band structure of this ‘twisted bilayer graphene’ exhibits flat bands near zero Fermi energy, resulting in correlated insulating states at half-filling. Upon electrostatic doping of the material away from these correlated insulating states, we observe tunable zero-resistance states with a critical temperature of up to 1.7 kelvin. The temperature–carrier-density phase diagram of twisted bilayer graphene is similar to that of copper oxides (or cuprates), and includes dome-shaped regions that correspond to superconductivity. Moreover, quantum oscillations in the longitudinal resistance of the material indicate the presence of small Fermi surfaces near the correlated insulating states, in analogy with underdoped cuprates. The relatively high superconducting critical temperature of twisted bilayer graphene, given such a small Fermi surface (which corresponds to a carrier density of about 1011 per square centimetre), puts it among the superconductors with the strongest pairing strength between electrons. Twisted bilayer graphene is a precisely tunable, purely carbon-based, two-dimensional superconductor. It is therefore an ideal material for investigations of strongly correlated phenomena, which could lead to insights into the physics of high-critical-temperature superconductors and quantum spin liquids.

A Demonstration of the Continuous Phase (Second-Order) Transition of a Binary Liquid System in the Region around Its Critical Point

ERIC Educational Resources Information Center

Johnson, Michael R.

2006-01-01

In most general chemistry and introductory physical chemistry classes, critical point is defined as that temperature-pressure point on a phase diagram where the liquid-gas interface disappears, a phenomenon that generally occurs at relatively high temperatures or high pressures. Two examples are: water, with a critical point at 647 K (critical…

Phase diagrams and physicochemical properties of Li+,K+(Rb+)//borate-H2O systems at 323 K

NASA Astrophysics Data System (ADS)

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.

A Binary Solid-Liquid Phase Diagram Experiment Including Determination of Purity, Enthalpy of Fusion and True Melting Point.

ERIC Educational Resources Information Center

Meyer, Edwin F.; Meyer, Joseph A.

1980-01-01

Describes an experiment as an alternative to undergraduate experiments limited to high temperature metal systems or lower temperature systems involving objectionable or unstable materials. Lists six advantages of the experiment. (Author/JN)

Formulation and In-vitro Evaluation of Tretinoin Microemulsion as a Potential Carrier for Dermal Drug Delivery

PubMed Central

Mortazavi, Seyed Alireza; Pishrochi, Sanaz; Jafari azar, Zahra

2013-01-01

In this study, tretinoin microemulsion has been formulated based on phase diagram studies by changing the amounts and proportions of inactive ingredients, such as surfactants, co-surfactants and oils. The effects of these variables have been determined on microemulsion formation, particle size of the dispersed phase and release profile of tretinoin from microemulsion through dialysis membrane. In released studies, static Franz diffusion cells mounted with dialysis membrane were used. Sampling was conducted every 3 h at room temperature over a period of 24 h. The amount of released drug was measured with UV-spectrophotometer and the percentage of drug released was calculated. Based on the results obtained, the oil phase concentration had a proportional effect on particle size which can consequently influence on drug release. The particle size and the amount of released drug were affected by the applied surfactants. The components of the optimized microemulsion formulation were 15% olive oil, 12% propylene glycol (as co-surfactant), 33% Tween®80 (as surfactant) and 40% distilled water, which was tested for viscosity and rheological behavior. The prepared tretinoin microemulsion showed pseudoplastic-thixotropic behavior. The profile of drug release follows zero order kinetics. The optimized tretinoin microemulsion showed enhanced in-vitro release profile compared to the commercial gels and creams. PMID:24523740

Formulation and In-vitro Evaluation of Tretinoin Microemulsion as a Potential Carrier for Dermal Drug Delivery.

PubMed

Mortazavi, Seyed Alireza; Pishrochi, Sanaz; Jafari Azar, Zahra

2013-01-01

In this study, tretinoin microemulsion has been formulated based on phase diagram studies by changing the amounts and proportions of inactive ingredients, such as surfactants, co-surfactants and oils. The effects of these variables have been determined on microemulsion formation, particle size of the dispersed phase and release profile of tretinoin from microemulsion through dialysis membrane. In released studies, static Franz diffusion cells mounted with dialysis membrane were used. Sampling was conducted every 3 h at room temperature over a period of 24 h. The amount of released drug was measured with UV-spectrophotometer and the percentage of drug released was calculated. Based on the results obtained, the oil phase concentration had a proportional effect on particle size which can consequently influence on drug release. The particle size and the amount of released drug were affected by the applied surfactants. The components of the optimized microemulsion formulation were 15% olive oil, 12% propylene glycol (as co-surfactant), 33% Tween(®)80 (as surfactant) and 40% distilled water, which was tested for viscosity and rheological behavior. The prepared tretinoin microemulsion showed pseudoplastic-thixotropic behavior. The profile of drug release follows zero order kinetics. The optimized tretinoin microemulsion showed enhanced in-vitro release profile compared to the commercial gels and creams.

Re-entrant phase behavior for systems with competition between phase separation and self-assembly

NASA Astrophysics Data System (ADS)

Reinhardt, Aleks; Williamson, Alexander J.; Doye, Jonathan P. K.; Carrete, Jesús; Varela, Luis M.; Louis, Ard A.

2011-03-01

In patchy particle systems where there is a competition between the self-assembly of finite clusters and liquid-vapor phase separation, re-entrant phase behavior can be observed, with the system passing from a monomeric vapor phase to a region of liquid-vapor phase coexistence and then to a vapor phase of clusters as the temperature is decreased at constant density. Here, we present a classical statistical mechanical approach to the determination of the complete phase diagram of such a system. We model the system as a van der Waals fluid, but one where the monomers can assemble into monodisperse clusters that have no attractive interactions with any of the other species. The resulting phase diagrams show a clear region of re-entrance. However, for the most physically reasonable parameter values of the model, this behavior is restricted to a certain range of density, with phase separation still persisting at high densities.

Pion properties at finite isospin chemical potential with isospin symmetry breaking

NASA Astrophysics Data System (ADS)

Wu, Zuqing; Ping, Jialun; Zong, Hongshi

2017-12-01

Pion properties at finite temperature, finite isospin and baryon chemical potentials are investigated within the SU(2) NJL model. In the mean field approximation for quarks and random phase approximation fpr mesons, we calculate the pion mass, the decay constant and the phase diagram with different quark masses for the u quark and d quark, related to QCD corrections, for the first time. Our results show an asymmetry between μI <0 and μI >0 in the phase diagram, and different values for the charged pion mass (or decay constant) and neutral pion mass (or decay constant) at finite temperature and finite isospin chemical potential. This is caused by the effect of isospin symmetry breaking, which is from different quark masses. Supported by National Natural Science Foundation of China (11175088, 11475085, 11535005, 11690030) and the Fundamental Research Funds for the Central Universities (020414380074)

Phase diagram and re-entrant fermionic entanglement in a hybrid Ising-Hubbard ladder

NASA Astrophysics Data System (ADS)

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.

Calorimetric determination of the magnetic phase diagram of underdoped ortho II YBa2Cu3O6.54 single crystals

PubMed Central

Marcenat, C.; Demuer, A.; Beauvois, K.; Michon, B.; Grockowiak, A.; Liang, R.; Hardy, W.; Bonn, D. A.; Klein, T.

2015-01-01

The recent discovery of a charge order in underdoped YBa2Cu3Oy raised the question of the interplay between superconductivity and this competing phase. Understanding the normal state of high-temperature superconductors is now an essential step towards the description of the pairing mechanism in those materials and determining the upper critical field is therefore of fundamental importance. We present here a calorimetric determination of the field–temperature phase diagram in underdoped YBa2Cu3Oy single crystals. We show that the specific heat saturates in high magnetic fields. This saturation is consistent with a normal state without any significant superconducting contribution and a total Sommerfeld coefficient γN∼6.5±1.5 mJ mol−1 K−2 putting strong constraints on the theoretical models for the Fermi surface reconstruction. PMID:26294047

Principles of Metamorphic Petrology

NASA Astrophysics Data System (ADS)

Williams, Michael L.

2009-05-01

The field of metamorphic petrology has seen spectacular advances in the past decade, including new X-ray mapping techniques for characterizing metamorphic rocks and minerals, new internally consistent thermobarometers, new software for constructing and viewing phase diagrams, new methods to date metamorphic processes, and perhaps most significant, revised petrologic databases and the ability to calculate accurate phase diagrams and pseudosections. These tools and techniques provide new power and resolution for constraining pressure-temperature (P-T) histories and tectonic events. Two books have been fundamental for empowering petrologists and structural geologists during the past decade. Frank Spear's Metamorphic Phase Equilibria and Pressure-Temperature-Time Paths, published in 1993, builds on his seminal papers to provide a quantitative framework for P-T path analysis. Spear's book lays the foundation for modern quantitative metamorphic analysis. Cees Passchier and Rudolph Trouw's Microtectonics, published in 2005, with its superb photos and figures, provides the tools and the theory for interpreting deformation textures and inferring deformation processes.

Bose–Einstein condensation versus Dicke–Hepp–Lieb transition in an optical cavity

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

Piazza, Francesco, E-mail: francesco.piazza@ph.tum.de; Strack, Philipp; Zwerger, Wilhelm

We provide an exact solution for the interplay between Bose–Einstein condensation and the Dicke–Hepp–Lieb self-organization transition of an ideal Bose gas trapped inside a single-mode optical cavity and subject to a transverse laser drive. Based on an effective action approach, we determine the full phase diagram at arbitrary temperature, which features a bi-critical point where the transitions cross. We calculate the dynamically generated band structure of the atoms and the associated suppression of the critical temperature for Bose–Einstein condensation in the phase with a spontaneous periodic density modulation. Moreover, we determine the evolution of the polariton spectrum due to themore » coupling of the cavity photons and the atomic field near the self-organization transition, which is quite different above or below the Bose–Einstein condensation temperature. At low temperatures, the critical value of the Dicke–Hepp–Lieb transition decreases with temperature and thus thermal fluctuations can enhance the tendency to a periodic arrangement of the atoms. -- Highlights: •Atoms inside a driven cavity can undergo two transitions: self-organization and BEC. •The phase diagram has four phases which coexist at a bi-critical point. •Atom–cavity coupling creates a dynamical lattice for the atoms. •Finite temperature can enhance the tendency towards self-organization. •We calculate the detailed spectrum of the polaritonic excitations.« less

Anisotropic physical properties of single-crystal U2Rh2Sn in high magnetic fields

NASA Astrophysics Data System (ADS)

Prokeš, K.; Gorbunov, D. I.; Reehuis, M.; Klemke, B.; Gukasov, A.; Uhlířová, K.; Fabrèges, X.; Skourski, Y.; Yokaichiya, F.; Hartwig, S.; Andreev, A. V.

2017-05-01

We report on the crystal and magnetic structures, magnetic, transport, and thermal properties of U2Rh2Sn single crystals studied in part in high magnetic fields up to 58 T. The material adopts a U3Si2 -related tetragonal crystal structure and orders antiferromagnetically below TN=25 K. The antiferromagnetic structure is characterized by a propagation vector k =(00 1/2 ) . The magnetism in U2Rh2Sn is found to be associated mainly with 5 f states. However, both unpolarized and polarized neutron experiments reveal at low temperatures in zero field non-negligible magnetic moments also on Rh sites. U moments of 0.50(2) μB are directed along the tetragonal axis while Rh moments of 0.06(4) μB form a noncollinear arrangement confined to the basal plane. The response to applied magnetic field is highly anisotropic. Above ˜15 K the easy magnetization direction is along the tetragonal axis. At lower temperatures, however, a stronger response is found perpendicular to the c axis. While for the a axis no magnetic phase transition is observed up to 58 T, for the field applied at 1.8 K along the tetragonal axis we observe above 22.5 T a field-polarized state. A magnetic phase diagram for the field applied along the c axis is presented.

Nucleation and Growth of Tetrataenite (FeNi) in Meteorites

NASA Astrophysics Data System (ADS)

Goldstein, J. I.; Williams, D. B.; Zhang, J.

1992-07-01

The mineral tetrataenite (ordered FeNi) has been observed in chondrites, stony irons, and iron meteorites (1). FeNi is an equilibrium phase in the Fe-Ni phase diagram (Figure 1) and orders to tetrataenite at ~320 degrees C (2). The phase forms at temperatures at or below the eutectoid temperature (~400 degrees C) where taenite (gamma) transforms to kamacite (alpha) plus FeNi (gamma"). An understanding of the formation of tetrataenite can lead to a new method for determining cooling rates at low temperatures (<400 degrees C) for all types of meteorites. In a recent study of plessite in iron meteorites (3), two transformation sequences for the formation of tetrataenite were observed. In either sequence, during the cooling process, the taenite (gamma) phase initially undergoes a diffusionless transformation to a martensite (alpha, bcc) phase without a composition change. The martensite then decomposes either above or below the eutectoid temperature (~400 degrees C) during cooling or upon subsequent reheating. During martensite decomposition above the eutectoid, the taenite (gamma) phase nucleates by the reaction alpha(sub)2 ---> alpha + gamma and grows under volume diffusion control. The Ni composition of the taenite increases continuously following the equilibrium gamma/alpha + gamma boundary while the Ni composition of the kamacite matrix decreases following the alpha/alpha + gamma phase boundary (2), see Figure 1. Below the eutectoid temperature, the precipitate composition follows the equilibrium gamma"/alpha + gamma" boundary and reaches ~52 wt% Ni, the composition of FeNi, gamma". The kamacite (alpha) matrix composition approaches ~4 to 5 wt% Ni. The ordering transformation starts at ~320 degrees C forming the tetrataenite phase. During martensite decomposition below the eutectoid temperature, FeNi should form directly by the reaction alpha2 --> alpha + gamma" (FeNi). If this transformation sequence occurs, then the composition of kamacite and tetrataenite should also be given by the alpha/alpha + gamma" and gamma"/alpha + gamma" boundaries of the Fe-Ni phase diagram (Figure 1). However, the Ni content of kamacite and tetrataenite in black plessite, which forms below 400 degrees C, is ~10 wt% in kamacite and ~57 to 60 wt% in tetrataenite, much higher than the values given by the equilibrium phase diagram (3). It has been observed experimentally (4) that the Ni composition of the gamma phase formed by martensite decomposition below 400 degrees C lies along a metastable extension of the high temperature gamma/alpha + gamma phase boundary, Figure 2. Therefore, the FeNi phase formed by alpha(sub)2 decomposition below 400 degrees C has a non-equilibrium Ni content, >50 to 56 wt%. The growth or thickening of the FeNi phase occurs by some combination of interface and diffusion control (3). References: (1) Clarke R. S. and Scott E. R. D. (1980) Amer. Mineral. 65, 624-630. (2) Reuter K. B., Williams D. B., and Goldstein J. I. (1989) Met. Trans. 20A, 719-725. (3) Zhang J., Williams D. B. and Goldstein J. I. (1992) Submitted to Geochim. Cosmochim. Acta. (4) Zhang J., Williams L). B. and Goldstein J. I. (1992) Submitted to Met. Trans. Figure 1, which in the hard copy appears here, is an Fe-Ni phase diagram (2). Figure 2, which in the hard copy appears here, shows measured FeNi composition from heat-treated alloys (4).

Phase Transformation Study in Nb-Mo Microalloyed Steels Using Dilatometry and EBSD Quantification

NASA Astrophysics Data System (ADS)

Isasti, Nerea; Jorge-Badiola, Denis; Taheri, Mitra L.; Uranga, Pello

2013-08-01

A complete microstructural characterization and phase transformation analysis has been performed for several Nb and Nb-Mo microalloyed low-carbon steels using electron backscattered diffraction (EBSD) and dilatometry tests. Compression thermomechanical schedules were designed resulting in the undeformed and deformed austenite structures before final transformation. The effects of microalloying additions and accumulated deformation were analyzed after CCT diagram development and microstructural quantification. The resulting microstructures ranged from polygonal ferrite and pearlite at slow cooling ranges, to a combination of quasipolygonal ferrite and granular ferrite for intermediate cooling rates, and finally, to bainitic ferrite with martensite for fast cooling rates. The addition of Mo promotes a shift in the CCT diagrams to lower transformation start temperatures. When the amount of Nb is increased, CCT diagrams show little variations for transformations from the undeformed austenite and higher initial transformation temperatures in the transformations from the deformed austenite. This different behavior is due to the effect of niobium on strain accumulation in austenite and its subsequent acceleration of transformation kinetics. This article shows the complex interactions between chemical composition, deformation, and the phases formed, as well as their effect on microstructural unit sizes and homogeneity.

Phase separation and second-order phase transition in the phenomenological model for a Coulomb-frustrated two-dimensional system

NASA Astrophysics Data System (ADS)

Mamin, R. F.; Shaposhnikova, T. S.; Kabanov, V. V.

2018-03-01

We have considered the model of the phase transition of the second order for the Coulomb frustrated 2D charged system. The coupling of the order parameter with the charge was considered as the local temperature. We have found that in such a system, an appearance of the phase-separated state is possible. By numerical simulation, we have obtained different types ("stripes," "rings," "snakes") of phase-separated states and determined the parameter ranges for these states. Thus the system undergoes a series of phase transitions when the temperature decreases. First, the system moves from the homogeneous state with a zero order parameter to the phase-separated state with two phases in one of which the order parameter is zero and, in the other, it is nonzero (τ >0 ). Then a first-order transition occurs to another phase-separated state, in which both phases have different and nonzero values of the order parameter (for τ <0 ). Only a further decrease of temperature leads to a transition to a homogeneous ordered state.

Magnetoelectric Effect in a Spin-State Transition System

NASA Astrophysics Data System (ADS)

Naka, Makoto; Mizoguchi, Eriko; Nasu, Joji; Ishihara, Sumio

2018-06-01

Magnetic, dielectric, and magnetoelectric properties in a spin-state transition system are examined, motivated by the recent discovery of multiferroic behavior in a cobalt oxide. We construct an effective model Hamiltonian on the basis of the two-orbital Hubbard model, in which the spin-state degrees of freedom in magnetic ions couple with ferroelectric-type lattice distortions. A phase transition occurs from the high-temperature low-spin phase to the low-temperature high-spin ferroelectric phase with an accompanying increase in spin entropy. The calculated results are consistent with the experimental pressure-temperature phase diagram. We predict the magnetic-field induced electric polarization in the low-spin paraelectric phase near the ferroelectric phase boundary.

Fluctuations and instabilities of a holographic metal

NASA Astrophysics Data System (ADS)

Jokela, Niko; Järvinen, Matti; Lippert, Matthew

2013-02-01

We analyze the quasinormal modes of the D2-D8' model of 2+1-dimensional, strongly-coupled, charged fermions in a background magnetic field and at non-zero density. The model is known to include a quantum Hall phase with integer filling fraction. As expected, we find a hydrodynamical diffusion mode at small momentum and the nonzero-temperature holographic zero sound, which becomes massive above a critical magnetic field. We confirm the previously-known thermodynamic instability. In addition, we discover an instability at low temperature, large mass, and in a charge density and magnetic field range near the quantum Hall phase to an inhomogeneous striped phase.

Temperature and composition phase diagram in the iron-based ladder compounds Ba 1 - x Cs x Fe 2 Se 3

DOE PAGES

Hawai, Takafumi; Nambu, Yusuke; Ohgushi, Kenya; ...

2015-05-28

We investigated the iron-based ladder compounds (Ba,Cs)Fe₂Se₃. Their parent compounds BaFe₂Se₃ and CsFe₂Se₃ have different space groups, formal valences of Fe, and magnetic structures. Electrical resistivity, specific heat, magnetic susceptibility, x-ray diffraction, and powder neutron diffraction measurements were conducted to obtain a temperature and composition phase diagram of this system. Block magnetism observed in BaFe₂Se₃ is drastically suppressed with Cs doping. In contrast, stripe magnetism observed in CsFe₂Se₃ is not so fragile against Ba doping. A new type of magnetic structure appears in intermediate compositions, which is similar to stripe magnetism of CsFe₂Se₃, but interladder spin configuration is different. Intermediatemore » compounds show insulating behavior, nevertheless a finite T-linear contribution in specific heat was obtained at low temperatures.« less

Field-temperature phase diagrams of freestanding and substrate-constrained epitaxial Ni-Mn-Ga-Co films for magnetocaloric applications

NASA Astrophysics Data System (ADS)

Diestel, A.; Niemann, R.; Schleicher, B.; Schwabe, S.; Schultz, L.; Fähler, S.

2015-07-01

Ferroic cooling processes that rely on field-induced first-order transformations of solid materials are a promising step towards a more energy-efficient refrigeration technology. In particular, thin films are discussed for their fast heat transfer and possible applications in microsystems. Substrate-constrained films are not useful since their substrates act as a heat sink. In this article, we examine a substrate-constrained and a freestanding epitaxial film of magnetocaloric Ni-Mn-Ga-Co. We compare phase diagrams and entropy changes obtained by magnetic field and temperature scans, which differ. We observe an asymmetry of the hysteresis between heating and cooling branch, which vanishes at high magnetic fields. These effects are discussed with respect to the vector character of a magnetic field, which acts differently on the nucleation and growth processes compared to the scalar character of the temperature.

Temperature and composition phase diagram in the iron-based ladder compounds Ba1-xCsxFe2Se3

NASA Astrophysics Data System (ADS)

Hawai, Takafumi; Nambu, Yusuke; Ohgushi, Kenya; Du, Fei; Hirata, Yasuyuki; Avdeev, Maxim; Uwatoko, Yoshiya; Sekine, Yurina; Fukazawa, Hiroshi; Ma, Jie; Chi, Songxue; Ueda, Yutaka; Yoshizawa, Hideki; Sato, Taku J.

2015-05-01

We investigated the iron-based ladder compounds (Ba,Cs ) Fe2Se3 . Their parent compounds BaFe2Se3 and CsFe2Se3 have different space groups, formal valences of Fe, and magnetic structures. Electrical resistivity, specific heat, magnetic susceptibility, x-ray diffraction, and powder neutron diffraction measurements were conducted to obtain a temperature and composition phase diagram of this system. Block magnetism observed in BaFe2Se3 is drastically suppressed with Cs doping. In contrast, stripe magnetism observed in CsFe2Se3 is not so fragile against Ba doping. A new type of magnetic structure appears in intermediate compositions, which is similar to stripe magnetism of CsFe2Se3 , but interladder spin configuration is different. Intermediate compounds show insulating behavior, nevertheless a finite T -linear contribution in specific heat was obtained at low temperatures.

Fluctuoscopy of Superconductors

NASA Astrophysics Data System (ADS)

Varlamov, Andrey

2012-02-01

The study of superconducting fluctuations (SF) is a subject of fundamental and practical importance. Since the moment of discovery SF became a noticeable part of research in the field of superconductivity (SC) and a variety of fluctuation effects have been detected. The interest to SF in SC was regenerated by the discovery of HTS, where, due to extremely short coherence length and low effective dimensionality of the electron system, SF manifest themselves in a wide range of temperatures. The characteristic feature of SF is their strong dependence on temperature and magnetic field. This allows to separate SFs from other contributions and to use them as a tool for characterization of SC systems (``fluctuoscopy'') for example to extract the values of Tc, Hc2(T) and phase-breaking time from experimental data. We present the complete results for fluctuation magneto-conductivity (FMC) and Nernst signal (FNS) of impure 2D superconductor in the whole phase diagram above the transition line Hc2(T), including the domain of quantum fluctuations. Along some line H0(T), in agreement with experimental findings, FMC becomes zero and beyond it remains small and negative. The corresponding surface in coordinates (T,H) becomes in particular non-trivial at low temperatures and close to Hc2(0), where it is trough-shaped. The observation of large FNS in HTS and conventional SC above Tc(H), has attracted much attention recently. The idea to attribute it to the entropy transport by analogy to vortices was proposed. On the other hand this giant effect, close to Tc(0), was explained in terms of SF. Our general results allow to successfully fit the available experimental data in a wide range of magnetic fields and temperatures, to extract the value of the ``ghost'' field and other parameters of SC. We offer also a qualitative consideration, which gives a natural explanation for the giant value of FNS attributing it to a strong dependence of the fluctuation Cooper pair (FCP) chemical potential on temperature. Close to zero temperature, when the magnetic field approaches Hc2(0), a peculiar dynamic state consisting of clusters of coherently rotating FCP forms. We estimate the characteristic size and lifetime of such clusters and present the scenario of fluctuation nucleation of Abrikosov's lattice.

Exploration of metastability and hidden phases in correlated electron crystals visualized by femtosecond optical doping and electron crystallography

PubMed Central

Han, Tzong-Ru T.; Zhou, Faran; Malliakas, Christos D.; Duxbury, Phillip M.; Mahanti, Subhendra D.; Kanatzidis, Mercouri G.; Ruan, Chong-Yu

2015-01-01

Characterizing and understanding the emergence of multiple macroscopically ordered electronic phases through subtle tuning of temperature, pressure, and chemical doping has been a long-standing central issue for complex materials research. We report the first comprehensive studies of optical doping–induced emergence of stable phases and metastable hidden phases visualized in situ by femtosecond electron crystallography. The electronic phase transitions are triggered by femtosecond infrared pulses, and a temperature–optical density phase diagram is constructed and substantiated with the dynamics of metastable states, highlighting the cooperation and competition through which the macroscopic quantum orders emerge. These results elucidate key pathways of femtosecond electronic switching phenomena and provide an important new avenue to comprehensively investigate optical doping–induced transition states and phase diagrams of complex materials with wide-ranging applications. PMID:26601190

Cuprate phase diagram and the influence of nanoscale inhomogeneities

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

Zaki, N.; Yang, H. -B.; Rameau, J. D.

2017-11-01

The phase diagram associated with high-Tc superconductors is complicated by an array of different ground states. The parent material represents an antiferromagnetic insulator but with doping superconductivity becomes possible with transition temperatures previously thought unattainable. The underdoped region of the phase diagram is dominated by the so-called pseudogap phenomena, whereby in the normal state the system mimics superconductivity in its spectral response but does not show the complete loss of resistivity associated with the superconducting state. An understanding of this regime presents one of the great challenges for the field. In the present study we revisit the structure of themore » phase diagram as determined in photoemission studies. By careful analysis of the role of nanoscale inhomogeneities in the overdoped region, we are able to more carefully separate out the gaps due to the pseudogap phenomena from the gaps due to the superconducting transition. Within a mean-field description, we are thus able to link the magnitude of the doping-dependent pseudogap directly to the Heisenberg exchange interaction term, J Sigma s(i)s(j), contained in the t - J model. This approach provides a clear indication that the pseudogap is associated with spin singlet formation.« less

Cuprate phase diagram and the influence of nanoscale inhomogeneities

DOE PAGES

Zaki, Nader; Yang, Hongbo -B.; Rameau, Jon D.; ...

2017-11-28

The phase diagram associated with high-T c superconductors is complicated by an array of different ground states. The parent material represents an antiferromagnetic insulator but with doping superconductivity becomes possible with transition temperatures previously thought unattainable. The underdoped region of the phase diagram is dominated by the so-called pseudogap phenomena, whereby in the normal state the system mimics superconductivity in its spectral response but does not show the complete loss of resistivity associated with the superconducting state. An understanding of this regime presents one of the great challenges for the field. In the present study we revisit the structure ofmore » the phase diagram as determined in photoemission studies. By careful analysis of the role of nanoscale inhomogeneities in the overdoped region, we are able to more carefully separate out the gaps due to the pseudogap phenomena from the gaps due to the superconducting transition. Within a mean-field description, we are thus able to link the magnitude of the doping-dependent pseudogap directly to the Heisenberg exchange interaction term, JΣs is j, contained in the t-J model. This approach provides a clear indication that the pseudogap is associated with spin singlet formation.« less

Cuprate phase diagram and the influence of nanoscale inhomogeneities

NASA Astrophysics Data System (ADS)

Zaki, N.; Yang, H.-B.; Rameau, J. D.; Johnson, P. D.; Claus, H.; Hinks, D. G.

2017-11-01

The phase diagram associated with high-Tc superconductors is complicated by an array of different ground states. The parent material represents an antiferromagnetic insulator but with doping superconductivity becomes possible with transition temperatures previously thought unattainable. The underdoped region of the phase diagram is dominated by the so-called pseudogap phenomena, whereby in the normal state the system mimics superconductivity in its spectral response but does not show the complete loss of resistivity associated with the superconducting state. An understanding of this regime presents one of the great challenges for the field. In the present study we revisit the structure of the phase diagram as determined in photoemission studies. By careful analysis of the role of nanoscale inhomogeneities in the overdoped region, we are able to more carefully separate out the gaps due to the pseudogap phenomena from the gaps due to the superconducting transition. Within a mean-field description, we are thus able to link the magnitude of the doping-dependent pseudogap directly to the Heisenberg exchange interaction term, J ∑sisj , contained in the t -J model. This approach provides a clear indication that the pseudogap is associated with spin singlet formation.

Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation

NASA Astrophysics Data System (ADS)

Rajkumar, V. B.; Chen, Sinn-wen

2017-04-01

Ag-Ni is a simple and important system with immiscible liquids and (Ag,Ni) phases. Previously, this system has been thermodynamically modeled utilizing certain thermochemical and phase equilibria information based on conjecture. An attempt is made in this study to determine the missing information which are difficult to measure experimentally. The boundaries of the liquid miscibility gap at high temperatures are determined using a pyrometer. The temperature of the liquid ⇌ (Ag) + (Ni) eutectic reaction is measured using differential thermal analysis. Tie-lines of the Ag-Ni system at 1023 K and 1473 K are measured using a conventional metallurgical method. The enthalpy of mixing of the liquid at 1773 K and the (Ag,Ni) at 973 K is calculated by molecular dynamics simulation using a large-scale atomic/molecular massively parallel simulator. These results along with literature information are used to model the Gibbs energy of the liquid and (Ag,Ni) by a calculation of phase diagrams approach, and the Ag-Ni phase diagram is then calculated.