Features Of Phase Diagram Research Articles

Phase diagram and specific band gap features of novel TlGaSe2: Zn+2(Cd+2, Hg+2) crystals

In the present work, we investigate, in detail, the phase diagrams of the TlGaSe2–Zn(Cd,Hg)Se systems, which are quasi-binary and eutectic type. The solid phase solubility on the basis of components did not exceed 5 mol% at 670 K. The crystals of TlGaSe2: Zn+2(Cd+2, Hg+2)) solid solutions were prepared by Bridgman-Stokbarger method. It was established that the doping of Zn+2, Cd+2, Hg+2 leads to a slight decrease in the values of both the direct and indirect band gap energies with respect to the that in undoped TlGaSe2 crystal. The temperature dependence of the band gap values for all the synthesized compounds is crucial for semiconductor applications. Also, the dominant mechanisms are proposed that contribute to the fundamental absorption edge tailing.

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

The phase transition from hadronic matter to chirally-symmetric quark-gluon plasma is expected to be a rapid crossover at zero quark chemical potential ($\mu$), becoming first order at some finite value of $\mu$, indicating the presence of a critical point. Using a three-flavor soft-wall model of AdS/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.

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

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.

Anisotropy crossover in the frustrated Hubbard model on four-chain cylinders

Motivated by dimensional crossover in layered organic ${\kappa}$ salts, we determine the phase diagram of a system of four periodically coupled Hubbard chains with frustration at half filling as a function of the interchain hopping ${t_{\perp}/t}$ and interaction strength ${U/t}$ at a fixed ratio of frustration and interchain hopping ${t'/t_{\perp}=-0.5}$. We cover the range from the one-dimensional limit of uncoupled chains (${t_{\perp}/t=0.0}$) to the isotropic model (${t_{\perp}/t=1.0}$). For strong ${U/t}$, we find an antiferromagnetic insulator; in the weak-to-moderate-interaction regime, the phase diagram features quasi-one-dimensional antiferromagnetic behavior, an incommensurate spin-density wave, and a metallic phase as ${t_{\perp}/t}$ is increased. We characterize the phases through their magnetic ordering, dielectric response, and dominant static correlations. Our analysis is based primarily on a variant of the density-matrix renormalization-group algorithm based on an efficient hybrid-real-momentum-space formulation, in which we can treat relatively large lattices albeit of a limited width. This is complemented by a variational cluster approximation study with a cluster geometry corresponding to the cylindrical lattice allowing us to directly compare the two methods for this geometry. As an outlook, we make contact with work studying dimensional crossover in the full two-dimensional system.

Multiferroic Phases and Transitions in Ferroelectric Lead Titanate Nanodots

Discovery of novel phases and their associated transitions in low-dimensional nanoscale systems is of central interest as the origin of emergent phenomena and new device paradigms. Although typical ferroelectrics such as PbTiO3 exhibit diverse phase transition sequences, the conventional incompatible mechanisms of ferroelectricity and magnetism keep them as simply nonmagnetic phases, despite the immense practical prospective of multiferroics in novel functional devices. Here, we demonstrate using density function theory that PbTiO3 nanodots exhibit unconventional multiferroic phase transitions. The nanosize and nonstoichiometric effects intrinsic to nanodots bring about the coexistence of ferromagnetism with the host electric polarization, mediated by the termination and surface morphology. We also predict the key features of the size-dependent phase diagram of nanodots that involve a rich sequence of ferroelectric-multiferroic-ferromagnetic/nonmagnetic (FE-MF-FM/NM) multiferroic phase transitions. The present work thus provides an avenue to realizing multiferroics and multifunctional oxides in low-dimensional systems.

Simple thermodynamic model for the hydrogen phase diagram

We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types that are found by electronic structure calculations and the quantum nature of the protons can also be understood from a classical viewpoint. The model provides a picture not only of crystal structure, but also for the anomalous melting curve and insights into isotope effects, liquid metallisation and InfraRed activity. The existence of a classical picture for this most quantum of condensed matter systems provides a surprising extension of the correspondence principle of quantum mechanics, in particular the equivalent effects of classical and quantum uncertainty.

Predicting solubilisation features of ternary phase diagrams of fully dilutable lecithin linker microemulsions

Fully dilutable microemulsions (μEs), used to design self-microemulsifying delivery system (SMEDS), are formulated as concentrate solutions containing oil and surfactants, without water. As water is added to dilute these systems, various μEs are produced (water-swollen reverse micelles, bicontinuous systems, and oil-swollen micelles), without the onset of phase separation. Currently, the formulation dilutable μEs follows a trial and error approach that has had a limited success. The objective of this work is to introduce the use of the hydrophilic-lipophilic-difference (HLD) and net-average-curvature (NAC) frameworks to predict the solubilisation features of ternary phase diagrams of lecithin-linker μEs and the use of these predictions to guide the formulation of dilutable μEs. To this end, the characteristic curvatures (Cc) of soybean lecithin (surfactant), glycerol monooleate (lipophilic linker) and polyglycerol caprylate (hydrophilic linker) and the equivalent alkane carbon number (EACN) of ethyl caprate (oil) were obtained via phase scans with reference surfactant-oil systems. These parameters were then used to calculate the HLD of lecithin-linkers-ethyl caprate microemulsions. The calculated HLDs were able to predict the phase transitions observed in the phase scans. The NAC was then used to fit and predict phase volumes obtained from salinity phase scans, and to predict the solubilisation features of ternary phase diagrams of the lecithin-linker formulations. The HLD-NAC predictions were reasonably accurate, and indicated that the largest region for dilutable μEs was obtained with slightly negative HLD values. The NAC framework also predicted, and explained, the changes in microemulsion properties along dilution lines.

Effects of Nb and Zr on structural stabilities of Ti-Mo-Sn-based alloys with low modulus

Multi-element alloying is of great importance to the structural stability of metastable β-Ti alloys with low Young's modulus. The present work investigates the effects of Nb and Zr alloying on the β stability of the [(Mo0.5Sn0.5)-(Ti,Zr)14](Nb,Zr)1,2 alloy series, according to the cluster formula approach for designing solid solution alloys. Alloy rods with a diameter of 6 mm were prepared by copper-mold suction-casting method. The contributions of Nb and Zr to the β stability, characterized with the equivalent coefficients in a Mo equivalent (Moeq) formula, are modified from the viewpoint of phase diagram features. Thus, the β stabilities of Ti alloys with the updated Moeq are consistent with the experimental results. The Young's moduli of the metastable β-Ti alloys decrease first to a low value with increasing Moeq, and then increase up to a constant level. It is reconfirmed that the lowest Young's modulus (48GPa) of the β-[(Mo0.5Sn0.5)-(Ti13Zr1)]Nb1 alloy benefits from its lower Moeq (13.6wt% Mo), which is slightly higher than the critical limit for β stabilization to inhibit α″ martensite. Multi-component alloys with Moeq below this value will show a double yielding phenomenon due to the stress-induced α″ martensite and/or β twins during the tension process.

Electrostatic Interactions Govern "Odd/Even" Effects in Water-Induced Gemini Surfactant Self-Assembly.

Gemini surfactants comprise two single-tailed surfactants connected by a linker at or near the hydrophilic headgroup. They display a variety of water-concentration-dependent lyotropic liquid crystal morphologies that are sensitive to surfactant molecular structure and the nature of the headgroups and counterions. Recently, an interesting dependence of the aqueous-phase behavior on the length of the linker has been discovered; odd-numbered linker length surfactants exhibit characteristically different phase diagrams than even-numbered linker surfactants. In this work, we investigate this "odd/even effect" using computer simulations, focusing on experimentally studied gemini dicarboxylates with Na+ counterions, seven nonterminal carbon atoms in the tails, and either three, four, five, or six carbon atoms in the linker (denoted Na-73, Na-74, Na-75, and Na-76, respectively). We find that the relative electrostatic repulsion between headgroups in the different morphologies is correlated with the qualitative features of the experimental phase diagrams, predicting destabilization of hexagonal phases as the cylinders pack close together at low water content. Significant differences in the relative headgroup orientations of Na-74 and Na-76 compared to those of Na-73 and Na-75 surfactants lead to differences in linker-linker packing and long-range headgroup-headgroup electrostatic repulsion, which affects the delicate electrostatic balance between the hexagonal and gyroid phases. Much of the fundamental insight presented in this work is enabled by the ability to computationally construct and analyze metastable phases that are not observable in experiments.

Highlights from STAR heavy ion program

Recent experimental results obtained in STAR experiment at the Relativistic heavy-ion collider (RHIC) with ion beams will be discussed. Investigations of different nuclear collisions in some recent years focus on two main tasks, namely, detail study of quark-gluon matter properties and exploration of the quantum chromodynamics (QCD) phase diagram. Results at top RHIC energy show clearly the collective behavior of heavy quarks in nucleus-nucleus interactions. Jet and heavy hadron measurements lead to new constraints for energy loss models for various flavors. Heavy-ion collisions are unique tool for the study of topological properties of theory as well as the magneto-hydrodynamics of strongly interacting matter. Experimental results obtained for discrete QCD symmetries at finite temperatures confirm indirectly the topologically non-trivial structure of QCD vacuum. Finite global vorticity observed in non-central Au+Au collisions can be considered as important signature for presence of various chiral effects in sQGP. Most results obtained during stage I of the RHIC beam energy scan (BES) program show smooth behavior vs initial energy. However certain results suggest the transition in the domain of dominance of hadronic degrees of freedom at center-of-mass energies between 10--20 GeV. The stage II of the BES at RHIC will occur in 2019--2020 and will explore with precision measurements in the domain of the QCD phase diagram with high baryon densities. Future developments and more precise studies of features of QCD phase diagram in the framework of stage II of RHIC BES will be briefly discussed.

A cluster-formula composition design approach based on the local short-range order in solid solution structure

The composition design is of importance for developing high-performance complex alloys and is also the primary step to realize a new mode for material development via theoretical prediction and experimental verification, in comparison with the traditional experience-oriented experiments. Traditional alloy design approaches, including Hume-Rothery rule, electron theories, equivalent method, computer simulation, etc., are first reviewed from the viewpoints of their theoretical basis and applicability to limitations. Almost all the traditional alloys are based on solid solution structures, in which the typical characteristic is the chemical short-range order (CSRO) of the solute distribution. We propose a cluster-plus-glue-atom model for stable solid solutions in light of CSRO. A cluster-formula composition design approach is presented for developing the multi-component high-performance alloys. The cluster-plus-glue-atom model classifies the solid solution structure into two parts, i.e., the cluster part and the glue atom part, where the clusters are centered by solute atoms, showing the strong interactions of clusters with the solvent base and the weak interactions of clusters with solute atoms. The clusters are the nearest-neighbor polyhedrons, being cuboctahedron with a coordination number of 12 (CN12) in FCC structure and rhombic dodecahedron with a CN14 in BCC structure, respectively. Then a uniform cluster-formula of[CN12/14 cluster](glue atom)x is achieved from the cluster model. Its wide applications in different multi-component alloy systems confirm its universality as a simple and accurate tool for multiple-component complex alloy composition design. Such alloy systems include corrosion-resistant Cu alloys, high-performance Ni-base superalloys, high-strength maraging stainless steels, Ti/Zr alloys with low Young's modulus, high-entropy alloys, amorphous metallic glasses, quasicrystals, etc.. The specific alloy design steps are incarnated in the up-Ti alloys with low Young's modulus. Firstly, the necessary alloying elements are chosen according to the service requirements (BCC stability and low Young's modulus). Secondly, the local cluster unit to present CSRO and the corresponding cluster formula of[(Mo, Sn)-(Ti, Zr)14](Nb, Ta)x are built, in which the occupations of the alloying elements in the cluster formula are determined by the enthalpy of mixing H between them with the base Ti. Thirdly, these designed alloys are verified experimentally, and the lowest Young's modulus appears at the up-[(Mo0.5Sn0.5)-(Ti13Zr1)]Nb1. Finally, a new Mo equivalent formula under the guidance of phase diagram features is proposed to characterize the structural stability of Ti alloy. Thus all the Ti alloy compositions with different structural types can be expressed with a uniform cluster formula, in which the structural types of alloys are determined by the Mo equivalent.

A thermodynamic basis for the electronic properties of molten semiconductors: the role of electronic entropy

The thermodynamic origin of a relation between features of the phase diagrams and the electronic properties of molten semiconductors is provided. Leveraging a quantitative connection between electronic properties and entropy, a criterion is derived to establish whether a system will retain its semiconducting properties in the molten phase. It is shown that electronic entropy is critical to the thermodynamics of molten semiconductor systems, driving key features of phase diagrams including, for example, miscibility gaps.

Engineering holographic phase diagrams

We study how to engineer holographic models with features of a high temperature superconductor phase diagram. We introduce a field in the bulk which provides a tunable "doping" parameter in the boundary theory. By designing how this field changes the effective masses of other order parameter fields, desired phase diagrams can be engineered. We give examples of generating phase diagrams with phase boundaries similar to a superconducting dome and an anti-ferromagnetic phase by including two order parameter fields. We also explore whether the pseudo gap phase can be described without adding another order parameter field and discuss the potential scaling symmetry associated with a quantum critical point hidden under the superconducting dome in this phase diagram.

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

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.

Electrolyte-gated charge transport in molecularly linked gold nanoparticle films: The transition from a Mott insulator to an exotic metal with strong electron-electron interactions.

Strong electron-electron interactions experienced by electrons as they delocalize are widely believed to play a key role in a range of remarkable phenomena such as high Tc superconductivity, colossal magnetoresistance, and others. Strongly correlated electrons are often described by the Hubbard model, which is the simplest description of a correlated system and captures important gross features of phase diagrams of strongly correlated materials. However, open challenges in this field include experimentally mapping correlated electron phenomena beyond those captured by the Hubbard model, and extending the model accordingly. Here we use electrolyte gating to study a metal-insulator transition (MIT) in a new class of strongly correlated material, namely, nanostructured materials, using 1,4-butanedithiol-linked Au nanoparticle films (NPFs) as an example. Electrolyte gating provides a means for tuning the chemical potential of the materials over a wide range, without significantly modifying film morphology. On the insulating side of the transition, we observe Efros-Shklovskii variable range hopping and a soft Coulomb gap, evidencing the importance of Coulomb barriers. On the metallic side of the transition, we observe signatures of strong disorder mediated electron-electron correlations. Gating films near MIT also reveal a zero-bias conductance peak, which we attribute to a resonance at the Fermi level predicted by the Hubbard and Anderson impurity models when electrons delocalize and experience strong Coulomb electron-electron interactions. This study shows that by enabling large changes in carrier density, electrolyte gating of Au NPFs is a powerful means for tuning through the Hubbard MIT in NPFs. By revealing the range of behaviours that strongly correlated electrons can exhibit, this platform can guide the development of an improved understanding of correlated materials.

Mapping phase diagrams of supported lipid bilayers by atomic force microscopy.

In this work, we present the method followed to construct a pseudophase diagram of two phospholipids: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine and 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol). Two different techniques, DSC and AFM, have been used based in the determination of the onset (Tonset ) and completion (Toffset ) temperatures of the gel-to-liquid crystalline phases (Lβ →Lα ), the first from the endotherms from liposomes and the second from the topographic images of supported lipid bilayers. The features of both phase diagrams are discussed emphasizing the influence of Ca2+ presence and the substrate (mica) on the transition undergone by the phospholipid mixture. Microsc. Res. Tech. 80:4-10, 2017. © 2016 Wiley Periodicals, Inc.

Superconductivity from Emerging Magnetic Moments.

Multiorbital Hubbard models are shown to exhibit a spatially isotropic spin-triplet superconducting phase, where equal-spin electrons in different local orbitals are paired. This superconducting state is stabilized in the spin-freezing crossover regime, where local moments emerge in the metal phase, and the pairing is substantially assisted by spin anisotropy. The phase diagram features a superconducting dome below a non-Fermi-liquid metallic region and next to a magnetically ordered phase. We suggest that this type of fluctuating-moment-induced superconductivity, which is not originating from fluctuations near a quantum critical point, may be realized in spin-triplet superconductors such as strontium ruthenates and uranium compounds.

Demixing effects in mixtures of two bosonic species

Motivated by recent experiments on two-component systems, we investigate the ground-state phase diagram of a mixture of two bosonic species by means of path-integral quantum Monte Carlo by the two-worm algorithm. The mixture is trapped in a square lattice at half-filling conditions. Various quantum phases are stabilized depending on the interplay between intra- and inter-species interactions. We show that the phase diagram features a demixed superfluid phase and demixed Mott-Insulator phase when the inter-species interaction becomes greater than the intra-species repulsion, and a double-superfluid phase or a supercounterflow otherwise. We also show that demixing, characterized by spatial separation of the two species, can be detected experimentally through the effects of anisotropy revealed by time-of-flight images.

Novel AgGa0.95In0.05Ge3Se8 crystalline alloys for light-operated piezoelectricity

Novel AgGa0.95In0.05Ge3Se8 single crystalline alloys were grown via Bridgman–Stockbarger route and characterized by XRD analysis. The titled compounds were used for laser stimulated piezoelectricity studies. Following the results of differential thermal method as well as XRD phase analysis the phase equilibrium diagrams of AgGaGe3Se8–AgInGeSe4 and AgGaGe3Se8–‘AgInGe3Se8’ sequences were built. The specific features of phase diagrams demonstrate the possible high sensitivity of the such kind of crystal to external light and mechanical fields. Piezoelectric coefficient of the crystal was found to be strongly sensitive to illumination with 532 nm cw laser light which led to up to 90% decrease of the piezoelectricity. Photo-thermal contribution to the observed drop in piezoelectric voltage was excluded.

Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach.

The high-pressure phase diagrams of the tetrahydrofuran(1) + carbon dioxide(2), + methane(2), and + water(2) mixtures are examined using the SAFT-VR approach. Carbon dioxide molecule is modeled as two spherical segments tangentially bonded, water is modeled as a spherical segment with four associating sites to represent the hydrogen bonding, methane is represented as an isolated sphere, and tetrahydrofuran is represented as a chain of m tangentially bonded spherical segments. Dispersive interactions are modeled using the square-well intermolecular potential. In addition, two different molecular model mixtures are developed to take into account the subtle balance between water-tetrahydrofuran hydrogen-bonding interactions. The polar and quadrupolar interactions present in water, tetrahydrofuran, and carbon dioxide are treated in an effective way via square-well potentials of variable range. The optimized intermolecular parameters are taken from the works of Giner et al. (Fluid Phase Equil. 2007, 255, 200), Galindo and Blas (J. Phys. Chem. B 2002, 106, 4503), Patel et al. (Ind. Eng. Chem. Res. 2003, 42, 3809), and Clark et al. (Mol. Phys. 2006, 104, 3561) for tetrahydrofuran, carbon dioxide, methane, and water, respectively. The phase diagrams of the binary mixtures exhibit different types of phase behavior according to the classification of van Konynenburg and Scott, ranging from types I, III, and VI phase behavior for the tetrahydrofuran(1) + carbon dioxide(2), + methane(2), and + water(2) binary mixtures, respectively. This last type is characterized by the presence of a Bancroft point, positive azeotropy, and the so-called closed-loop curves that represent regions of liquid-liquid immiscibility in the phase diagram. The system exhibits lower critical solution temperatures (LCSTs), which denote the lower limit of immiscibility together with upper critical solution temperatures (UCSTs). This behavior is explained in terms of competition between the incompatibility with the alkyl parts of the tetrahydrofuran ring chain and the hydrogen bonding between water and the ether group. A minimum number of unlike interaction parameters are fitted to give the optimal representation of the most representative features of the binary phase diagrams. In the particular case of tetrahydrofuran(1) + water(2), two sets of intermolecular potential model parameters are proposed to describe accurately either the hypercritical point associated with the closed-loop liquid-liquid immiscibility region or the location of the mixture lower- and upper-critical end-points. The theory is not only able to predict the type of phase behavior of each mixture, but also provides a reasonably good description of the global phase behavior whenever experimental data are available.