Icosahedral phase stabilities in Al-Cu-Ru alloys
Shield, J.E.; Hoppe, C.; McCallum, R.W.; Goldman, A.I. ); Kelton, K.F.; Gibbons, P.C. )
1992-02-01
By examining a wide region of the Al-Cu-Ru phase diagram, a thorough analysis of the compositional and thermal stability of the icosahedral phase has been completed. The primary solidification product of rapid solidification was a topologically and chemically disordered icosahedral phase with an extensive compositional region. Crystallization through exothermic events of the as-solidified materials produced crystalline phases, without the formation of the face-centered-icosahedral (FCI) phase. However, the FCI phase does form at higher temperatures through an endothermic reaction, indicating that it is a stable phase of the system, but only at elevated temperatures. Of the alloys studied, the FCI phase field was found to encompass Al{sub 65}Cu{sub 23}Ru{sub 12}, Al{sub 65}Cu{sub 20}Ru{sub 15}, Al{sub 70}Cu{sub 20}Ru{sub 10}, and Al{sub 70}Cu{sub 15}Ru{sub 15}. The transformation to the FCI phase involves an intermediate approximant phase that is very similar to the FCI structure. Also, a cubic approximant containing atomic arrangements with local icosahedral symmetry similar to {alpha}-Al Mn Si was determined to exist near the FCI phase field.
Intermetallic Phase Formation in Explosively Welded Al/Cu Bimetals
NASA Astrophysics Data System (ADS)
Amani, H.; Soltanieh, M.
2016-08-01
Diffusion couples of aluminum and copper were fabricated by explosive welding process. The interface evolution caused by annealing at different temperatures and time durations was investigated by means of optical microscopy, scanning electron microscopy equipped with energy dispersive spectroscopy, and x-ray diffraction. Annealing in the temperature range of 573 K to 773 K (300 °C to 500 °C) up to 408 hours showed that four types of intermetallic layers have been formed at the interface, namely Al2Cu, AlCu, Al3Cu4, and Al4Cu9. Moreover, it was observed that iron trace in aluminum caused the formation of Fe-bearing intermetallics in Al, which is near the interface of the Al-Cu intermetallic layers. Finally, the activation energies for the growth of Al2Cu, AlCu + Al3Cu4, Al4Cu9, and the total intermetallic layer were calculated to be about 83.3, 112.8, 121.6, and 109.4 kJ/mol, respectively. Considering common welding methods ( i.e., explosive welding, cold rolling, and friction welding), although there is a great difference in welding mechanism, it is found that the total activation energy is approximately the same.
Phase composition and structure of aluminum Al-Cu-Si-Sn-Pb alloys
NASA Astrophysics Data System (ADS)
Belov, N. A.; Stolyarova, O. O.; Murav'eva, T. I.; Zagorskii, D. L.
2016-06-01
The structure and phase composition of cast and heat treated Al-Cu-Si-Sn-Pb alloys containing 6 wt % Sn, 2 wt % Pb, 0-4 wt % Cu, 0-10 wt % Si have been studied using calculations and experimental methods. Polythermal and isothermal sections are reported, which indicate the existence of two liquid phases. It was found that the low-melting phase is inhomogeneous and consists of individual leadand tin-based particles.
Phase Equilibria Diagrams Database
National Institute of Standards and Technology Data Gateway
SRD 31 NIST/ACerS Phase Equilibria Diagrams Database (PC database for purchase) The Phase Equilibria Diagrams Database contains commentaries and more than 21,000 diagrams for non-organic systems, including those published in all 21 hard-copy volumes produced as part of the ACerS-NIST Phase Equilibria Diagrams Program (formerly titled Phase Diagrams for Ceramists): Volumes I through XIV (blue books); Annuals 91, 92, 93; High Tc Superconductors I & II; Zirconium & Zirconia Systems; and Electronic Ceramics I. Materials covered include oxides as well as non-oxide systems such as chalcogenides and pnictides, phosphates, salt systems, and mixed systems of these classes.
Engineering holographic phase diagrams
NASA Astrophysics Data System (ADS)
Chen, Jiunn-Wei; Dai, Shou-Huang; Maity, Debaprasad; Zhang, Yun-Long
2016-10-01
By introducing interacting scalar fields, we tried to engineer physically motivated holographic phase diagrams which may be interesting in the context of various known condensed matter systems. We introduce an additional scalar field in the bulk which provides a tunable parameter in the boundary theory. By exploiting the way the tuning parameter changes the effective masses of the bulk interacting scalar fields, desired phase diagrams can be engineered for the boundary order parameters dual to those scalar fields. We give a few examples of generating phase diagrams with phase boundaries which are strikingly similar to the known quantum phases at low temperature such as the superconducting phases. However, the important difference is that all the phases we have discussed are characterized by neutral order parameters. At the end, we discuss if there exists any emerging scaling symmetry associated with a quantum critical point hidden under the dome in this phase diagram.
NASA Astrophysics Data System (ADS)
Betsofen, S. Ya.; Antipov, V. V.; Knyazev, M. I.
2016-04-01
The results of studying the phase transformations, the texture formation, and the anisotropy of the mechanical properties in Al-Cu-Li and Al-Mg-Li alloys are generalized. A technique and equations are developed to calculate the amounts of the S1 (Al2MgLi), T1 (Al2CuLi), and δ' (Al3Li) phases. The fraction of the δ' phase in Al-Cu-Li alloys is shown to be significantly higher than in Al-Mg-Li alloys. Therefore, the role of the T1 phase in the hardening of Al-Cu-Li alloys is thought to be overestimated, especially in alloys with more than 1.5% Li. A new model is proposed to describe the hardening of Al-Cu-Li alloys upon aging, and the results obtained with this model agree well with the experimental data. A texture, which is analogous to that in aluminum alloys, is shown to form in sheets semiproducts made of Al-Cu-Li and Al-Mg-Li alloys. The more pronounced anisotropy of the properties of lithium-containing aluminum alloys is caused by a significant fraction of the ordered coherent δ' phase, the deformation mechanism in which differs radically from that in the solid solution.
Halasz, M.A.; Verbaarschot, J.J.; Jackson, A.D.; Shrock, R.E.; Stephanov, M.A.
1998-11-01
We analyze the phase diagram of QCD with two massless quark flavors in the space of temperature T and chemical potential of the baryon charge {mu} using available experimental knowledge of QCD, insights gained from various models, as well as general and model independent arguments including continuity, universality, and thermodynamic relations. A random matrix model is used to describe the chiral symmetry restoration phase transition at finite T and {mu}. In agreement with general arguments, this model predicts a tricritical point in the T{mu} plane. Certain critical properties at such a point are universal and can be relevant to heavy ion collision experiments. {copyright} {ital 1998} {ital The American Physical Society}
NASA Astrophysics Data System (ADS)
Liu, Peng; Shi, Qing-yu
2015-06-01
Homogeneous amorphous and nanocrystalline phases formed in the nugget zone of a friction stir-processed Al-Cu-Mg alloy have been studied. X-ray diffraction analysis indicated a diffuse scattering peak with characteristics of an amorphous phase existed in the range 15°-29°. Further, TEM analysis proved the existence of an amorphous structure. Friction stir processing provides special physical conditions, such as high temperature, high hydrostatic pressure and large shear stress, which could induce the amorphization of the alloy.
NASA Astrophysics Data System (ADS)
Lau, S. S.; Liu, B. X.; Nicolet, M.-A.
1983-05-01
Interactions induced by ion irradiation are generally considered to be non-equilibrium processes, whereas phase diagrams are determined by phase equilibria. These two entities are seemingly unrelated. However, if one assumes that quasi-equilibrium conditions prevail after the prompt events, subsequent reactions are driven toward equilibrium by thermodynamical forces. Under this assumption, ion-induced reactions are related to equilibrium and therefore to phase diagrams. This relationship can be seen in the similarity that exists in thin films between reactions induced by ion irradiation and reactions induced by thermal annealing. In the latter case, phase diagrams have been used to predict the phase sequence of stable compound formation, notably so in cases of silicide formation. Ion-induced mixing not only can lead to stable compound formation, but also to metastable alloy formation. In some metal-metal systems, terminal solubilities can be greatly extended by ion mixing. In other cases, where the two constituents of the system have different crystal structures, extension of terminal solubility from both sides of the phase diagram eventually becomes structurally incompatible and a glassy (amorphous) mixture can form. The composition range where this bifurcation is likely to occur is in the two-phase regions of the phase diagram. These concepts are potentially useful guides in selecting metal pairs that from metallic glasses by ion mixing. In this report, phenomenological correlation between stable (and metastable) phase formation and phase diagram is discussed in terms of recent experimental data.
Identification of strengthening phases in Al-Cu-Li alloy Weldalite 049
NASA Technical Reports Server (NTRS)
Langan, T. J.; Pickens, J. R.
1989-01-01
The tensile properties in the peak-strength T8 temper for Weldalite 049, a family of ultrahigh-strength weldable Al-Cu-Li-based alloys with a Li content ranging from 0 to 1.9 wt percent, are investigated, and strengthening precipitates at selected Li levels are identified. Relatively small amounts of Ag and Mg were found to be extremely effective in stimulating precipitation in Weldalite 049, resulting in a homogeneous distribution of fine, platelike precipitates with a 111-type habit plane in the peak-aged, T8 temper. The yield and tensile strengths are strongly dependent on Li content, with a peak in the range of 1.1 to 1.4 wt percent Li. At above 1.4 wt percent Li, strength decreases rapidly, which is associated with delta-prime precipitation. For high-resolution TEM, the structure of T(1)-type precipitates in Weldalite 049 is similar to that of T(1) platelets in 2090.
NASA Astrophysics Data System (ADS)
Khodir, S. A.; Ahmed, M. M. Z.; Ahmed, Essam; Mohamed, Shaymaa M. R.; Abdel-Aleem, H.
2016-09-01
Types and distribution of intermetallic compound phases and their effects on the mechanical properties of dissimilar Al/Cu friction stir welded joints were investigated. Three different rotation speeds of 1000, 1200 and 1400 rpm were used with two welding speeds of 20 and 50 mm/min. The results show that the microstructures inside the stir zone were greatly affected by the rotation speed. Complex layered structures that containing intermetallic compound phases such as CuAl2, Al4Cu9 were formed in the stir zone. Their amount found to be increased with increasing rotation speed. However, the increasing of the rotation speed slightly lowered the hardness of the stir zone. Many sharp hardness peaks in the stir zones were found as a result of the intermetallic compounds formed, and the highest peaks of 420 Hv were observed at a rotation speed of 1400 rpm. The joints ultimate tensile strength reached a maximum value of 105 MPa at the rotation speed of 1200 rpm and travel speed of 20 mm/min with the joint efficiency ranged between 88 and 96% of the aluminum base metal. At the travel speed of 50 mm/min, the maximum value of the ultimate tensile strength was 96 MPa at rotation speed of 1400 rpm with the joint efficiency ranged between 79 and 90%. The fracture surfaces of tensile test specimens showed no evidence for the effect of the brittle intermetallic compounds in the stir zones on the tensile strength of the joints.
Quantum Dimer Model: Phase Diagrams
NASA Astrophysics Data System (ADS)
Goldstein, Garry; Chamon, Claudio; Castelnovo, Claudio
We present new theoretical analysis of the Quantum Dimer Model. We study dimer models on square, cubic and triangular lattices and we reproduce their phase diagrams (which were previously known only numerically). We show that there are several types of dimer liquids and solids. We present preliminary analysis of several other models including doped dimers and planar spin ice, and some results on the Kagome and hexagonal lattices.
Phase Coexistence in a Dynamic Phase Diagram.
Gentile, Luigi; Coppola, Luigi; Balog, Sandor; Mortensen, Kell; Ranieri, Giuseppe A; Olsson, Ulf
2015-08-01
Metastability and phase coexistence are important concepts in colloidal science. Typically, the phase diagram of colloidal systems is considered at the equilibrium without the presence of an external field. However, several studies have reported phase transition under mechanical deformation. The reason behind phase coexistence under shear flow is not fully understood. Here, multilamellar vesicle (MLV)-to-sponge (L3 ) and MLV-to-Lα transitions upon increasing temperature are detected using flow small-angle neutron scattering techniques. Coexistence of Lα and MLV phases at 40 °C under shear flow is detected by using flow NMR spectroscopy. The unusual rheological behavior observed by studying the lamellar phase of a non-ionic surfactant is explained using (2) H NMR and diffusion flow NMR spectroscopy with the coexistence of planar lamellar-multilamellar vesicles. Moreover, a dynamic phase diagram over a wide range of temperatures is proposed.
Origin and use of crystallization phase diagrams.
Rupp, Bernhard
2015-03-01
Crystallization phase diagrams are frequently used to conceptualize the phase relations and also the processes taking place during the crystallization of macromolecules. While a great deal of freedom is given in crystallization phase diagrams owing to a lack of specific knowledge about the actual phase boundaries and phase equilibria, crucial fundamental features of phase diagrams can be derived from thermodynamic first principles. Consequently, there are limits to what can be reasonably displayed in a phase diagram, and imagination may start to conflict with thermodynamic realities. Here, the commonly used `crystallization phase diagrams' are derived from thermodynamic excess properties and their limitations and appropriate use is discussed.
Phase Diagrams of Nuclear Pasta
NASA Astrophysics Data System (ADS)
Caplan, Matthew; Horowitz, Chuck; Berry, Don; da Silva Schneider, Andre
2016-03-01
In the inner crust of neutrons stars, where matter is near the saturation density, protons and neutrons arrange themselves into complex structures called nuclear pasta. Early theoretical work predicted a simple graduated hierarchy of pasta phases, consisting of spheres, cylinders, slabs, and uniform matter with voids. Previous work has simulated these phases with a simple classical model and has shown that the formation of these structures is dependent on the temperature, density, and proton fraction. However, previous work only studied a limited range of these parameters due to computational limitations. Thanks to recent advances in computing it is now possible to survey the structure of nuclear pasta for a larger range of parameters. By simulating nuclear pasta with constant temperature and proton fraction in an expanding simulation volume we are able to study the phase transitions in nuclear pasta, and thus produce a set of phase diagrams. We report on these phase diagrams as well as newly identified phases of nuclear pasta and discuss their implications for neutron star observables.
Phase diagram of ammonium nitrate.
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.
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.
Phase diagram of ammonium nitrate
NASA Astrophysics Data System (ADS)
Dunuwille, M.; Yoo, C. S.
2014-05-01
Ammonium Nitrate (AN) has often subjected to uses in improvised explosive devices, due to its wide availability as a fertilizer and its capability of becoming explosive with slight additions of organic and inorganic compounds. Yet, the origin of enhanced energetic properties of impure AN (or AN mixtures) is neither chemically unique nor well understood -resulting in rather catastrophic disasters in the past1 and thereby a significant burden on safety in using ammonium nitrates even today. To remedy this situation, we have carried out an extensive study to investigate the phase stability of AN at high pressure and temperature, using diamond anvil cells and micro-Raman spectroscopy. The present results confirm the recently proposed phase IV-to-IV' transition above 17 GPa2 and provide new constraints for the melting and phase diagram of AN to 40 GPa and 400 °C.
Phase Diagram of Ammonium Nitrate
NASA Astrophysics Data System (ADS)
Dunuwille, Mihindra; Yoo, Choong-Shik
2013-06-01
Ammonium Nitrate (AN) has often been subjected to uses in improvised explosive devices, due to its wide availability as a fertilizer and its capability of becoming explosive with slight additions of organic and inorganic compounds. Yet, the origin of enhanced energetic properties of impure AN (or AN mixtures) is neither chemically unique nor well understood - resulting in rather catastrophic disasters in the past1 and thereby a significant burden on safety, in using ammonium nitrates even today. To remedy this situation, we have carried out an extensive study to investigate the phase stability of AN, in different chemical environments, at high pressure and temperature, using diamond anvil cells and micro-Raman spectroscopy. The present results confirm the recently proposed phase IV-to-IV' transition above 15 GPa2 and provide new constraints for the melting and phase diagram of AN to 40 GPa and 673 K. The present study has been supported by the U.S. DHS under Award Number 2008-ST-061-ED0001.
Phase diagram of ammonium nitrate
Dunuwille, Mihindra; Yoo, Choong-Shik
2013-12-07
Ammonium Nitrate (AN) is a fertilizer, yet becomes an explosive upon a small addition of chemical impurities. The origin of enhanced chemical sensitivity in impure AN (or AN mixtures) is not well understood, posing significant safety issues in using AN even today. To remedy the situation, we have carried out an extensive study to investigate the phase stability of AN and its mixtures with hexane (ANFO–AN mixed with fuel oil) and Aluminum (Ammonal) at high pressures and temperatures, using diamond anvil cells (DAC) and micro-Raman spectroscopy. The results indicate that pure AN decomposes to N{sub 2}, N{sub 2}O, and H{sub 2}O at the onset of the melt, whereas the mixtures, ANFO and Ammonal, decompose at substantially lower temperatures. The present results also confirm the recently proposed phase IV-IV{sup ′} transition above 17 GPa and provide new constraints for the melting and phase diagram of AN to 40 GPa and 400°C.
The neptunium-iron phase diagram
NASA Astrophysics Data System (ADS)
Gibson, J. K.; Haire, R. G.; Beahm, E. C.; Gensini, M. M.; Maeda, A.; Ogawa, T.
1994-08-01
The phase relations in the Np-Fe alloy system have been elucidated using differential thermal analysis. A phase diagram for this system is postulated based upon the experimental results, regular-solution model calculations, and an expected correspondence to the U-Fe and Pu-Fe diagrams. The postulated Np-Fe diagram is characterized by limited terminal solid solubilities, two intermetallic solid phases, NpFe 2 and Np 6Fe, and two eutectics.
NASA Astrophysics Data System (ADS)
Wang, Bo; Jiang, Shaosong; Zhang, Kaifeng
2012-09-01
The effects of pulse current on transient liquid phase (TLP) diffusion bonding of SiCp/2024Al composites sheet were investigated at 853 K (580 °C) using a mixed slurry of Al, Cu, and Ti powder interlayer. The process parameters were as follows: the pulse current density of 1.15 × 102 A/mm2, the original pressure of 0.5 MPa, the vacuum of 1.3 × 10-3 Pa, and the bonding time from 15 to 60 minutes. Moreover, the bonding mechanism in correlation with the microstructural and mechanical properties variation was analyzed.
Barrera, E.V. . Dept. of Mechanical Engineering and Materials Science); Heald, S.M. )
1991-01-01
Surface extended x-ray absorption fine structure (SEXAFS) was used to investigate the interfacial conditions of Al/Cu and Al/Ni shallow buried interfaces. Previous studies using glancing angle extended x-ray absorption fine structure, x-ray reflectivity, photoemission, and SEXAFS produced conflicting results as to whether or not the interfaces between Al and Cu and Al and Ni were reacted upon room temperature deposition. In this study polycrystalline bilayers of Al/Cu and Al/Ni and trilayers of Al/Cu/Al and Al/Ni/Al were deposited on tantalum foil at room temperature in ultra high vacuum and analyzed to evaluate the reactivity of these systems on a nanometer scale. It become overwhelming apparent that the interfacial phase reactions were a function of the vacuum conditions. Samples deposited with the optimum vacuum conditions showed reaction products upon deposition at room temperature which were characterized by comparisons to standards and by least squares fitting the be CuAl{sub 2} and NiAl{sub 3} respectively. The results of this study that the reacted zone thicknesses were readily dependent on the deposition parameters. For both Al on Cu and Al on Ni as well as the metal on Al conditions 10{Angstrom} reaction zones were observed. These reaction zones were smaller than that observed for bilayers of Al on Cu (30{Angstrom}) and Al on Ni (60{Angstrom}) where deposition rates were much higher and samples were much thicker. The reaction species are evident by SEXAFS, where the previous photoemission studies only indicated that changes had occurred. Improved vacuum conditions as compared to the earlier experiments is primarily the reason reactions on deposition were seen in this study as compared to the earlier SEXAFS studies.
Barrera, E.V.; Heald, S.M.
1991-12-31
Surface extended x-ray absorption fine structure (SEXAFS) was used to investigate the interfacial conditions of Al/Cu and Al/Ni shallow buried interfaces. Previous studies using glancing angle extended x-ray absorption fine structure, x-ray reflectivity, photoemission, and SEXAFS produced conflicting results as to whether or not the interfaces between Al and Cu and Al and Ni were reacted upon room temperature deposition. In this study polycrystalline bilayers of Al/Cu and Al/Ni and trilayers of Al/Cu/Al and Al/Ni/Al were deposited on tantalum foil at room temperature in ultra high vacuum and analyzed to evaluate the reactivity of these systems on a nanometer scale. It become overwhelming apparent that the interfacial phase reactions were a function of the vacuum conditions. Samples deposited with the optimum vacuum conditions showed reaction products upon deposition at room temperature which were characterized by comparisons to standards and by least squares fitting the be CuAl{sub 2} and NiAl{sub 3} respectively. The results of this study that the reacted zone thicknesses were readily dependent on the deposition parameters. For both Al on Cu and Al on Ni as well as the metal on Al conditions 10{Angstrom} reaction zones were observed. These reaction zones were smaller than that observed for bilayers of Al on Cu (30{Angstrom}) and Al on Ni (60{Angstrom}) where deposition rates were much higher and samples were much thicker. The reaction species are evident by SEXAFS, where the previous photoemission studies only indicated that changes had occurred. Improved vacuum conditions as compared to the earlier experiments is primarily the reason reactions on deposition were seen in this study as compared to the earlier SEXAFS studies.
Lattice and Phase Diagram in QCD
Lombardo, Maria Paola
2008-10-13
Model calculations have produced a number of very interesting expectations for the QCD Phase Diagram, and the task of a lattice calculations is to put these studies on a quantitative grounds. I will give an overview of the current status of the lattice analysis of the QCD phase diagram, from the quantitative results of mature calculations at zero and small baryochemical potential, to the exploratory studies of the colder, denser phase.
Fluctuations and the QCD phase diagram
Schaefer, B.-J.
2012-06-15
In this contribution the role of quantum fluctuations for the QCD phase diagram is discussed. This concerns in particular the importance of the matter back-reaction to the gluonic sector. The impact of these fluctuations on the location of the confinement/deconfinement and the chiral transition lines as well as their interrelation are investigated. Consequences of our findings for the size of a possible quarkyonic phase and location of a critical endpoint in the phase diagram are drawn.
Phase diagram for passive electromagnetic scatterers.
Lee, Jeng Yi; Lee, Ray-Kuang
2016-03-21
With the conservation of power, a phase diagram defined by amplitude square and phase of scattering coefficients for each spherical harmonic channel is introduced as a universal map for any passive electromagnetic scatterers. Physically allowable solutions for scattering coefficients in this diagram clearly show power competitions among scattering and absorption. It also illustrates a variety of exotic scattering or absorption phenomena, from resonant scattering, invisible cloaking, to coherent perfect absorber. With electrically small core-shell scatterers as an example, we demonstrate a systematic method to design field-controllable structures based on the allowed trajectories in this diagram. The proposed phase diagram and inverse design can provide tools to design functional electromagnetic devices. PMID:27136839
Phase diagram of a truncated tetrahedral model.
Krcmar, Roman; Gendiar, Andrej; Nishino, Tomotoshi
2016-08-01
Phase diagram of a discrete counterpart of the classical Heisenberg model, the truncated tetrahedral model, is analyzed on the square lattice, when the interaction is ferromagnetic. Each spin is represented by a unit vector that can point to one of the 12 vertices of the truncated tetrahedron, which is a continuous interpolation between the tetrahedron and the octahedron. Phase diagram of the model is determined by means of the statistical analog of the entanglement entropy, which is numerically calculated by the corner transfer matrix renormalization group method. The obtained phase diagram consists of four different phases, which are separated by five transition lines. In the parameter region, where the octahedral anisotropy is dominant, a weak first-order phase transition is observed. PMID:27627273
Phase diagram of a truncated tetrahedral model
NASA Astrophysics Data System (ADS)
Krcmar, Roman; Gendiar, Andrej; Nishino, Tomotoshi
2016-08-01
Phase diagram of a discrete counterpart of the classical Heisenberg model, the truncated tetrahedral model, is analyzed on the square lattice, when the interaction is ferromagnetic. Each spin is represented by a unit vector that can point to one of the 12 vertices of the truncated tetrahedron, which is a continuous interpolation between the tetrahedron and the octahedron. Phase diagram of the model is determined by means of the statistical analog of the entanglement entropy, which is numerically calculated by the corner transfer matrix renormalization group method. The obtained phase diagram consists of four different phases, which are separated by five transition lines. In the parameter region, where the octahedral anisotropy is dominant, a weak first-order phase transition is observed.
Shock dynamics of phase diagrams
NASA Astrophysics Data System (ADS)
Moro, Antonio
2014-04-01
A thermodynamic phase transition denotes a drastic change of state of a physical system due to a continuous change of thermodynamic variables, as for instance pressure and temperature. The classical van der Waals equation of state is the simplest model that predicts the occurrence of a critical point associated with the gas-liquid phase transition. Nevertheless, below the critical temperature theoretical predictions of the van der Waals theory significantly depart from the observed physical behaviour. We develop a novel approach to classical thermodynamics based on the solution of Maxwell relations for a generalised family of nonlocal entropy functions. This theory provides an exact mathematical description of discontinuities of the order parameter within the phase transition region, it explains the universal form of the equations of state and the occurrence of triple points in terms of the dynamics of nonlinear shock wave fronts.
Shock dynamics of phase diagrams
Moro, Antonio
2014-04-15
A thermodynamic phase transition denotes a drastic change of state of a physical system due to a continuous change of thermodynamic variables, as for instance pressure and temperature. The classical van der Waals equation of state is the simplest model that predicts the occurrence of a critical point associated with the gas–liquid phase transition. Nevertheless, below the critical temperature theoretical predictions of the van der Waals theory significantly depart from the observed physical behaviour. We develop a novel approach to classical thermodynamics based on the solution of Maxwell relations for a generalised family of nonlocal entropy functions. This theory provides an exact mathematical description of discontinuities of the order parameter within the phase transition region, it explains the universal form of the equations of state and the occurrence of triple points in terms of the dynamics of nonlinear shock wave fronts. -- Highlights: •A new generalisation of van der Waals equation of state. •Description of phase transitions in terms of shock dynamics of state curves. •Proof of the universality of equations of state for a general class of models. •Interpretation of triple points as confluence of classical shock waves. •Correspondence table between thermodynamics and nonlinear conservation laws.
Phase diagram of a single lane roundabout
NASA Astrophysics Data System (ADS)
Echab, H.; Lakouari, N.; Ez-Zahraouy, H.; Benyoussef, A.
2016-03-01
Using the cellular automata model, we numerically study the traffic dynamic in a single lane roundabout system of four entry/exit points. The boundaries are controlled by the injecting rates α1, α2 and the extracting rate β. Both the system with and without Splitter Islands of width Lsp are considered. The phase diagram in the (α1 , β) space and its variation with the roundabout size, Pagg (i.e. the probability of aggressive entry), and Pexit (i.e. the probability of preferential exit) are constructed. The results show that the phase diagram in both cases consists of three phases: free flow, congested and jammed. However, as Lsp increases the free flow phase enlarges while the congested and jammed ones shrink. On the other hand, the short sized roundabout shows better performance in the free flow phase while the large one is more optimal in the congested phase. The density profiles are also investigated.
NASA Astrophysics Data System (ADS)
Dias, Marta; Carvalho, Patrícia Almeida; Mardolcar, Umesh Vinaica; Tougait, Olivier; Noël, Henri; Gonçalves, António Pereira
2014-04-01
The liquidus projection of the U-rich corner of the B-Fe-U phase diagram is proposed based on X-ray powder diffraction measurements, differential thermal analysis, and scanning electron microscopy observations complemented with energy- and wavelength-dispersive X-ray spectroscopies. Two ternary reactions in this U-rich region were observed and their approximate temperatures were established. In addition, an overview of the complete phase diagram is given, including the liquidus projection; isothermal sections at 1053 K, 1223 K, and 1373 K (780 °C, 950 °C, and 1100 °C); and a U:(Fe,B) = 1:5 isopleth.
NASA Astrophysics Data System (ADS)
Betsofen, S. Ya.; Antipov, V. V.; Knyazev, M. I.; Oglodkov, M. S.
2015-11-01
The heterogeneity of the phase composition, the texture, and the mechanical properties in various zones and directions of plates (thickness T = 80 mm) in a V1461 (Al-Cu-Li) alloy has been studied. It is noted that the strength characteristics are maximal in the median cross section (ultimate strength and yield strength are 570 and 540 MPa, respectively); in the cross section at 0.25 T, these values are 530 and 490 MPa, respectively; in the height direction, they are only 490 and 440 MPa. The studies of texture show that an intense one-component texture, which is similar to the matrix and δ' phases, is observed in a medium plate layer of thickness (0.3-0.35) T; the {011} texture plane is parallel to the plate plane with the dominant "brass" {110}<112> texture. Hardness is shown to increase from HRB70 after aging at 120°C for 20 h to HRB85 after three-step aging at 120°C, 20 h + 140°C, 24 h + 150°C, 24 h. It is shown that aging at 120 and 140°C is accompanied by the precipitation of the Θ' phase along with the δ' phase, and aging at 150°C also leads to the precipitation of the T1 phase.
Prediction of boron carbon nitrogen phase diagram
NASA Astrophysics Data System (ADS)
Yao, Sanxi; Zhang, Hantao; Widom, Michael
We studied the phase diagram of boron, carbon and nitrogen, including the boron-carbon and boron-nitrogen binaries and the boron-carbon-nitrogen ternary. Based on the idea of electron counting and using a technique of mixing similar primitive cells, we constructed many ''electron precise'' structures. First principles calculation is performed on these structures, with either zero or high pressures. For the BN binary, our calculation confirms that a rhmobohedral phase can be stablized at high pressure, consistent with some experimental results. For the BCN ternary, a new ground state structure is discovered and an Ising-like phase transition is suggested. Moreover, we modeled BCN ternary phase diagram and show continuous solubility from boron carbide to the boron subnitride phase.
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…
Fog Machines, Vapors, and Phase Diagrams
ERIC Educational Resources Information Center
Vitz, Ed
2008-01-01
A series of demonstrations is described that elucidate the operation of commercial fog machines by using common laboratory equipment and supplies. The formation of fogs, or "mixing clouds", is discussed in terms of the phase diagram for water and other chemical principles. The demonstrations can be adapted for presentation suitable for elementary…
Phase diagram of spiking neural networks
Seyed-allaei, Hamed
2015-01-01
In computer simulations of spiking neural networks, often it is assumed that every two neurons of the network are connected by a probability of 2%, 20% of neurons are inhibitory and 80% are excitatory. These common values are based on experiments, observations, and trials and errors, but here, I take a different perspective, inspired by evolution, I systematically simulate many networks, each with a different set of parameters, and then I try to figure out what makes the common values desirable. I stimulate networks with pulses and then measure their: dynamic range, dominant frequency of population activities, total duration of activities, maximum rate of population and the occurrence time of maximum rate. The results are organized in phase diagram. This phase diagram gives an insight into the space of parameters – excitatory to inhibitory ratio, sparseness of connections and synaptic weights. This phase diagram can be used to decide the parameters of a model. The phase diagrams show that networks which are configured according to the common values, have a good dynamic range in response to an impulse and their dynamic range is robust in respect to synaptic weights, and for some synaptic weights they oscillates in α or β frequencies, independent of external stimuli. PMID:25788885
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.
Direct Measurement of the Fluid Phase Diagram.
Bao, Bo; Riordon, Jason; Xu, Yi; Li, Huawei; Sinton, David
2016-07-19
The thermodynamic phase of a fluid (liquid, vapor or supercritical) is fundamental to all chemical processes, and the critical point is particularly important for supercritical chemical extraction. Conventional phase measurement methods require hours to obtain a single datum on the pressure and temperature diagram. Here, we present the direct measurement of the full pressure-temperature phase diagram, with 10 000 microwells. Orthogonal, linear, pressure and temperature gradients are obtained with 100 parallel microchannels (spanning the pressure range), each with 100 microwells (spanning the temperature range). The phase-mapping approach is demonstrated with both a pure substance (CO2) and a mixture (95% CO2 + 5% N2). Liquid, vapor, and supercritical regions are clearly differentiated, and the critical pressure is measured at 1.2% error with respect to the NIST standard. This approach provides over 100-fold improvement in measurement speed over conventional methods. PMID:27331613
NASA Astrophysics Data System (ADS)
Mukhopadhyay, N. K.; Ali, F.; Srivastava, V. C.; Yadav, T. P.; Sakaliyska, M.; Surreddi, K. B.; Scudino, S.; Uhlenwinkel, V.; Eckert, J.
2011-07-01
A single-phase stable icosahedral quasicrystalline sample of high quality with the composition Al62.5Cu25Fe12.5 was produced by the spray forming technique. The material was further investigated by mechanical milling under an argon atmosphere to avoid oxidation during milling. At the initial stages of milling (within 5 h) a significant broadening of the diffraction peaks was observed, indicating a reduction of crystallite size and the introduction of lattice strain, which can be linked to phason strain of the quasilattice. Line broadening was noticed to increase with increasing milling time and in the material milled for longer time only a few broad diffraction peaks, which can be identified as a nanoscale bcc phase (i.e. disordered B2 phase, a ∼ 2.9 Å), were visible. At this stage the diffraction signals belonging to the quasicrystals were no longer observable, indicating a complete transformation of the quasicrystals into the bcc phase. Finally, the bcc phase formed during milling transformed back to the quasicrystalline phase during subsequent annealing treatment. The microhardness measured on the milled powders was found to decrease with increasing milling time, most likely as a consequence of the increased volume fraction of the ductile bcc phase. Attempts are made to rationalize the structural transformation.
Phase diagrams of bosonic ABn chains
NASA Astrophysics Data System (ADS)
Cruz, G. J.; Franco, R.; Silva-Valencia, J.
2016-04-01
The A B N - 1 chain is a system that consists of repeating a unit cell with N sites where between the A and B sites there is an energy difference of λ. We considered bosons in these special lattices and took into account the kinetic energy, the local two-body interaction, and the inhomogenous local energy in the Hamiltonian. We found the charge density wave (CDW) and superfluid and Mott insulator phases, and constructed the phase diagram for N = 2 and 3 at the thermodynamic limit. The system exhibited insulator phases for densities ρ = α/ N, with α being an integer. We obtained that superfluid regions separate the insulator phases for densities larger than one. For any N value, we found that for integer densities ρ, the system exhibits ρ + 1 insulator phases, a Mott insulator phase, and ρ CDW phases. For non-integer densities larger than one, several CDW phases appear.
NASA Astrophysics Data System (ADS)
Xu, Xiaofeng; Zhao, Yuguang; Wang, Xudong; Zhang, Ming; Ning, Yuheng
2015-11-01
In order to examine the effect of surplus phase on the microstructure and mechanical properties, different compositions with high Cu/Mg ratio of the T6-temper extruded Al-Cu-Mg-Ag alloys were studied in this investigation. The results show that the Al-5.6Cu-0.56Mg-0.4Ag alloy obtains superior mechanical properties at room temperature, while the yield strength of Al-6.3Cu-0.48Mg-0.4Ag alloy is 378 MPa at 200 °C, which is 200 MPa higher than that of Al-5.6Cu-0.56Mg-0.4Ag alloy. Although the excessive Cu content causes the slight strength loss and elongation decrease in the Al-6.3Cu-0.48Mg-0.4Ag alloy at room temperature, the surplus phases and recrystallized microstructure will play an effective role in strengthening the alloy at elevated temperature.
NASA Astrophysics Data System (ADS)
Zuiko, I. S.; Gazizov, M. R.; Kaibyshev, R. O.
2016-09-01
The effect of the thermomechanical treatment on the microstructure, phase composition, and mechanical properties of heat-treatable AA2519 aluminum alloy (according to the classification of the Aluminum Association) has been considered. After solid-solution treatment, quenching, and artificial aging (T6 treatment) at 180°C for the peak strength, the yield stress, ultimate tensile strength, and elongation to failure are ~300 MPa, 435 MPa, and 21.7%, respectively. It has been shown that treatments that include intermediate plastic deformations with degrees of 7 and 15% (T87 and T815 treatments, respectively) have a significant effect on the phase composition and morphology of strengthening particles precipitated during peak aging T8X type, where X is pre-strain percent, treatments initiate the precipitation of significant amounts of particles of the θ'- and Ω-phases. After T6 treatment, predominantly homogeneously distributed particles of θ″-phase have been observed. Changes in the microstructure and phase composition of the AA2519 alloy, which are caused by intermediate deformation, lead to a significant increase in the yield stress and ultimate tensile strength (by ~40 and ~8%, respectively), whereas the plasticity decreases by 40-50%.
Magnetic phase diagram of epitaxial dysprosium
NASA Astrophysics Data System (ADS)
Tsui, F.; Flynn, C. P.
1993-08-01
We have determined the magnetic phase diagram of Dy as a function of epitaxial strain ɛ, applied field H, and temperature T. $roman Y sub x roman Lu sub 1-x- alloys were employed as templates to clamp the films at selected strains. The separate roles of epitaxial clamping and strain are identified for the first time. There is a clearly defined transition as the strain is changed at low temperature from the clamped helical phase to the ferromagnetic phase. The transition is modeled by a linear coupling treatment of the magnetoelastic strains.
Toward a phase diagram for stocks
NASA Astrophysics Data System (ADS)
Ivanova, K.
1999-08-01
A display of the tentatively basic parameters of stocks, i.e. the daily closing price and the daily transaction volume is presented eliminating the time variable between them. The “phase diagram” looks like a triangular region similar to the two-phase region of traffic diagrams. The data is taken for two companies (SGP and OXHP) which present different long-range correlations in the closing price value as examined by the linearly Detrended Fluctuation Analysis (DFA) statistical method. Substructures are observed in the “phase diagram” as due to changes in management policy, e.g. stock splits.
Phase Equilibria, Phase Diagrams and Phase Transformations - 2nd Edition
NASA Astrophysics Data System (ADS)
Hillert, Mats
2006-03-01
Computational tools allow material scientists to model and analyze increasingly complicated systems to appreciate material behavior. Accurate use and interpretation however, requires a strong understanding of the thermodynamic principles that underpin phase equilibrium, transformation and state. This fully revised and updated edition covers the fundamentals of thermodynamics, with a view to modern computer applications. The theoretical basis of chemical equilibria and chemical changes is covered with an emphasis on the properties of phase diagrams. Starting with the basic principles, discussion moves to systems involving multiple phases. New chapters cover irreversible thermodynamics, extremum principles, and the thermodynamics of surfaces and interfaces. Theoretical descriptions of equilibrium conditions, the state of systems at equilibrium and the changes as equilibrium is reached, are all demonstrated graphically. With illustrative examples - many computer calculated - and worked examples, this textbook is an valuable resource for advanced undergraduates and graduate students in materials science and engineering. Fully revised and updated edition covering the fundamentals of thermodynamics with a view to modern computer applications such as Thermo-Calc Emphasis is placed on phase diagrams, the key application of thermodynamics Contains numerous illustrative examples, many computer-calculated and some for real systems, and worked examples to help demonstrate the principles
Phase diagram of degenerate exciton systems.
Lai, C W; Zoch, J; Gossard, A C; Chemla, D S
2004-01-23
Degenerate exciton systems have been produced in quasi-two-dimensional confined areas in semiconductor coupled quantum well structures. We observed contractions of clouds containing tens of thousands of excitons within areas as small as (10 micron)2 near 10 kelvin. The spatial and energy distributions of optically active excitons were determined by measuring photoluminescence as a function of temperature and laser excitation and were used as thermodynamic quantities to construct the phase diagram of the exciton system, which demonstrates the existence of distinct phases. Understanding the formation mechanisms of these degenerate exciton systems can open new opportunities for the realization of Bose-Einstein condensation in the solid state.
Refined phase diagram of boron nitride
Solozhenko, V.; Turkevich, V.Z.; Holzapfel, W.B.
1999-04-15
The equilibrium phase diagram of boron nitride thermodynamically calculated by Solozhenko in 1988 has been now refined on the basis of new experimental data on BN melting and extrapolation of heat capacities of BN polymorphs into high-temperature region using the adapted pseudo-Debye model. As compared with the above diagram, the hBN {l_reversible} cBN equilibrium line is displaced by 60 K toward higher temperatures. The hBN-cBN-L triple point has been calculated to be at 3480 {+-} 10 K and 5.9 {+-} 0.1 GPa, while the hBN-L-V triple point is at T = 3400 {+-} 20 K and p = 400 {+-} 20 Pa, which indicates that the region of thermodynamic stability of vapor in the BN phase diagram is extremely small. It has been found that the slope of the cBN melting curve is positive whereas the slope of hBN melting curve varies from positive between ambient pressure and 3.4 GPa to negative at higher pressures.
Phase diagrams of disordered Weyl semimetals
NASA Astrophysics Data System (ADS)
Shapourian, Hassan; Hughes, Taylor L.
2016-02-01
Weyl semimetals are gapless quasitopological materials with a set of isolated nodal points forming their Fermi surface. They manifest their quasitopological character in a series of topological electromagnetic responses including the anomalous Hall effect. Here, we study the effect of disorder on Weyl semimetals while monitoring both their nodal/semimetallic and topological properties through computations of the localization length and the Hall conductivity. We examine three different lattice tight-binding models which realize the Weyl semimetal in part of their phase diagram and look for universal features that are common to all of the models, and interesting distinguishing features of each model. We present detailed phase diagrams of these models for large system sizes and we find that weak disorder preserves the nodal points up to the diffusive limit, but does affect the Hall conductivity. We show that the trend of the Hall conductivity is consistent with an effective picture in which disorder causes the Weyl nodes move within the Brillouin zone along a specific direction that depends deterministically on the properties of the model and the neighboring phases to the Weyl semimetal phase. We also uncover an unusual (nonquantized) anomalous Hall insulator phase which can only exist in the presence of disorder.
Phase diagram of chirally imbalanced QCD matter
Chernodub, M. N.; Nedelin, A. S.
2011-05-15
We compute the QCD phase diagram in the plane of the chiral chemical potential and temperature using the linear sigma model coupled to quarks and to the Polyakov loop. The chiral chemical potential accounts for effects of imbalanced chirality due to QCD sphaleron transitions which may emerge in heavy-ion collisions. We found three effects caused by the chiral chemical potential: the imbalanced chirality (i) tightens the link between deconfinement and chiral phase transitions; (ii) lowers the common critical temperature; (iii) strengthens the order of the phase transition by converting the crossover into the strong first order phase transition passing via the second order end point. Since the fermionic determinant with the chiral chemical potential has no sign problem, the chirally imbalanced QCD matter can be studied in numerical lattice simulations.
Critical point analysis of phase envelope diagram
Soetikno, Darmadi; Siagian, Ucok W. R.; Kusdiantara, Rudy Puspita, Dila Sidarto, Kuntjoro A. Soewono, Edy; Gunawan, Agus Y.
2014-03-24
Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile, dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.
Critical point analysis of phase envelope diagram
NASA Astrophysics Data System (ADS)
Soetikno, Darmadi; Kusdiantara, Rudy; Puspita, Dila; Sidarto, Kuntjoro A.; Siagian, Ucok W. R.; Soewono, Edy; Gunawan, Agus Y.
2014-03-01
Phase diagram or phase envelope is a relation between temperature and pressure that shows the condition of equilibria between the different phases of chemical compounds, mixture of compounds, and solutions. Phase diagram is an important issue in chemical thermodynamics and hydrocarbon reservoir. It is very useful for process simulation, hydrocarbon reactor design, and petroleum engineering studies. It is constructed from the bubble line, dew line, and critical point. Bubble line and dew line are composed of bubble points and dew points, respectively. Bubble point is the first point at which the gas is formed when a liquid is heated. Meanwhile, dew point is the first point where the liquid is formed when the gas is cooled. Critical point is the point where all of the properties of gases and liquids are equal, such as temperature, pressure, amount of substance, and others. Critical point is very useful in fuel processing and dissolution of certain chemicals. Here in this paper, we will show the critical point analytically. Then, it will be compared with numerical calculations of Peng-Robinson equation by using Newton-Raphson method. As case studies, several hydrocarbon mixtures are simulated using by Matlab.
Revisiting the phase diagram of hard ellipsoids
NASA Astrophysics Data System (ADS)
Odriozola, Gerardo
2012-04-01
In this work, the well-known Frenkel-Mulder phase diagram of hard ellipsoids of revolution [D. Frenkel and B. M. Mulder, Mol. Phys. 55, 1171 (1985), 10.1080/00268978500101971] is revisited by means of replica exchange Monte Carlo simulations. The method provides good sampling of dense systems and so, solid phases can be accessed without the need of imposing a given structure. At high densities, we found plastic solids and fcc-like crystals for semi-spherical ellipsoids (prolates and oblates), and SM2 structures [P. Pfleiderer and T. Schilling, Phys. Rev. E 75, 020402 (2007)] for x : 1-prolates and 1 : x-oblates with x ≥ 3. The revised fluid-crystal and isotropic-nematic transitions reasonably agree with those presented in the Frenkel-Mulder diagram. An interesting result is that, for small system sizes (100 particles), we obtained 2:1- and 1.5:1-prolate equations of state without transitions, while some order is developed at large densities. Furthermore, the symmetric oblate cases are also reluctant to form ordered phases.
Revisiting the phase diagram of hard ellipsoids.
Odriozola, Gerardo
2012-04-01
In this work, the well-known Frenkel-Mulder phase diagram of hard ellipsoids of revolution [D. Frenkel and B. M. Mulder, Mol. Phys. 55, 1171 (1985)] is revisited by means of replica exchange Monte Carlo simulations. The method provides good sampling of dense systems and so, solid phases can be accessed without the need of imposing a given structure. At high densities, we found plastic solids and fcc-like crystals for semi-spherical ellipsoids (prolates and oblates), and SM2 structures [P. Pfleiderer and T. Schilling, Phys. Rev. E 75, 020402 (2007)] for x : 1-prolates and 1 : x-oblates with x ≥ 3. The revised fluid-crystal and isotropic-nematic transitions reasonably agree with those presented in the Frenkel-Mulder diagram. An interesting result is that, for small system sizes (100 particles), we obtained 2:1- and 1.5:1-prolate equations of state without transitions, while some order is developed at large densities. Furthermore, the symmetric oblate cases are also reluctant to form ordered phases.
Understanding starch gelatinization: The phase diagram approach.
Carlstedt, Jonas; Wojtasz, Joanna; Fyhr, Peter; Kocherbitov, Vitaly
2015-09-20
By constructing a detailed phase diagram for the potato starch-water system based on data from optical microscopy, synchrotron X-ray scattering and differential scanning calorimetry, we show that gelatinization can be interpreted in analogy with a eutectic transition. The phase rule explains why the temperature of the gelatinization transition (G) is independent on water content. Furthermore, the melting (M1) endotherm observed in DSC represents a liquidus line; the temperature for this event increases with increasing starch concentration. Both the lamellar spacing and the inter-helix distance were observed to decrease with increasing starch content for starch concentrations between approximately 65 wt% and 75 wt%, while the inter-helix distance continued decreasing upon further dehydration. Understanding starch gelatinization has been a longstanding challenge. The novel approach presented here shows interpretation of this phenomenon from a phase equilibria perspective.
Localized TiSi and TiN phases in Si/Ti/Al/Cu Ohmic contacts to AlGaN/GaN heterostructures
NASA Astrophysics Data System (ADS)
Yoon, Seonno; Song, Yunwon; Lee, Seung Min; Lee, Hi-Deok; Oh, Jungwoo
2016-05-01
Microstructural changes in Si/Ti/Al/Cu (10/40/60/50 nm) Ohmic contacts to AlGaN/GaN heterostructure were investigated for complementary metal-oxide semiconductor compatible processes. Si/Ti/Al/Cu metallization exhibited a low specific contact resistance of 3.6 × 10-6 Ω-cm2 and contact resistance of 0.46 Ω-mm when a Si interfacial layer was used. Without a designated barrier metal, TiSix alloys that formed in the metallic region effectively suppressed Cu diffusion. The shallow TiN junction in AlGaN/GaN was attributed to TiSix in the metallic regions. Microstructural changes were detected by systematic physical characterization.
Phase diagram of a Schelling segregation model
NASA Astrophysics Data System (ADS)
Gauvin, L.; Vannimenus, J.; Nadal, J.-P.
2009-07-01
The collective behavior in a variant of Schelling’s segregation model is characterized with methods borrowed from statistical physics, in a context where their relevance was not conspicuous. A measure of segregation based on cluster geometry is defined and several quantities analogous to those used to describe physical lattice models at equilibrium are introduced. This physical approach allows to distinguish quantitatively several regimes and to characterize the transitions between them, leading to the building of a phase diagram. Some of the transitions evoke empirical sudden ethnic turnovers. We also establish links with ‘spin-1’ models in physics. Our approach provides generic tools to analyze the dynamics of other socio-economic systems.
NASA Astrophysics Data System (ADS)
Saccone, A.; Cardinale, A. M.; Delfino, S.; Ferro, R.
2003-03-01
The dysprosium-zinc phase diagram has been investigated over its entire composition range by using differential thermal analysis, (DTA) metallographic analysis, X-ray powder diffraction, and electron probe microanalysis (EPMA). Seven intermetallic phases have been found and their structures confirmed. DyZn, DyZn2, Dy13Zn58, and Dy2Zn17 melt congruently at 1095 °C, 1050 °C, 930 °C, and 930 °C, respectively. DyZn3, Dy3Zn11, and DyZn12 form through peritectic reactions at 895 °C, about 900 °C and 685 °C, respectively. Four eutectic reactions occur at 850 °C and 30.0 at pct Zn (between (Dy) and DyZn), 990 °C and 60.0 at pct Zn (between DyZn and DyZn2), 885 °C and 76.0 at pct Zn (between DyZn3 and Dy3Zn11), and 875 °C and 85.0 at pct Zn (involving Dy13Zn58 and Dy2Zn17). The Dy-rich end presents a catatectic equilibrium; a degenerate invariant effect has been found in the Zn-rich region. The phase equilibria of the Dy-Zn alloys are discussed and compared with those of the other known RE-Zn systems (RE=rare earth metal) in view of the regular change in the relative stabilities of the phases across the lanthanide series
Phase diagram for inertial granular flows.
DeGiuli, E; McElwaine, J N; Wyart, M
2016-07-01
Flows of hard granular materials depend strongly on the interparticle friction coefficient μ_{p} and on the inertial number I, which characterizes proximity to the jamming transition where flow stops. Guided by numerical simulations, we derive the phase diagram of dense inertial flow of spherical particles, finding three regimes for 10^{-4}≲I≲10^{-1}: frictionless, frictional sliding, and rolling. These are distinguished by the dominant means of energy dissipation, changing from collisional to sliding friction, and back to collisional, as μ_{p} increases from zero at constant I. The three regimes differ in their kinetics and rheology; in particular, the velocity fluctuations and the stress ratio both display nonmonotonic behavior with μ_{p}, corresponding to transitions between the three regimes of flow. We rationalize the phase boundaries between these regimes, show that energy balance yields scaling relations between microscopic properties in each of them, and derive the strain scale at which particles lose memory of their velocity. For the frictional sliding regime most relevant experimentally, we find for I≥10^{-2.5} that the growth of the macroscopic friction μ(I) with I is induced by an increase of collisional dissipation. This implies in that range that μ(I)-μ(0)∼I^{1-2b}, where b≈0.2 is an exponent that characterizes both the dimensionless velocity fluctuations L∼I^{-b} and the density of sliding contacts χ∼I^{b}. PMID:27575203
Phase diagram for inertial granular flows
NASA Astrophysics Data System (ADS)
DeGiuli, E.; McElwaine, J. N.; Wyart, M.
2016-07-01
Flows of hard granular materials depend strongly on the interparticle friction coefficient μp and on the inertial number I , which characterizes proximity to the jamming transition where flow stops. Guided by numerical simulations, we derive the phase diagram of dense inertial flow of spherical particles, finding three regimes for 10-4≲I ≲10-1 : frictionless, frictional sliding, and rolling. These are distinguished by the dominant means of energy dissipation, changing from collisional to sliding friction, and back to collisional, as μp increases from zero at constant I . The three regimes differ in their kinetics and rheology; in particular, the velocity fluctuations and the stress ratio both display nonmonotonic behavior with μp, corresponding to transitions between the three regimes of flow. We rationalize the phase boundaries between these regimes, show that energy balance yields scaling relations between microscopic properties in each of them, and derive the strain scale at which particles lose memory of their velocity. For the frictional sliding regime most relevant experimentally, we find for I ≥10-2.5 that the growth of the macroscopic friction μ (I ) with I is induced by an increase of collisional dissipation. This implies in that range that μ (I ) -μ (0 ) ˜I1 -2 b , where b ≈0.2 is an exponent that characterizes both the dimensionless velocity fluctuations L ˜I-b and the density of sliding contacts χ ˜Ib .
Water, Water Everywhere: Phase Diagrams of Ordinary Water Substance
ERIC Educational Resources Information Center
Glasser, L.
2004-01-01
The full phase diagram of water in the form of a graphical representation of the three-dimensional (3D) PVT diagram using authentic data is presented. An interesting controversy regarding the phase behavior of water was the much-touted proposal of a solid phase of water, polywater, supposedly stable under atmospheric conditions.
Superconducting phase diagram of itinerant antiferromagnets
NASA Astrophysics Data System (ADS)
Rømer, A. T.; Eremin, I.; Hirschfeld, P. J.; Andersen, B. M.
2016-05-01
We study the phase diagram of the Hubbard model in the weak-coupling limit for coexisting spin-density-wave order and spin-fluctuation-mediated superconductivity. Both longitudinal and transverse spin fluctuations contribute significantly to the effective interaction potential, which creates Cooper pairs of the quasiparticles of the antiferromagnetic metallic state. We find a dominant dx2-y2-wave solution in both electron- and hole-doped cases. In the quasi-spin-triplet channel, the longitudinal fluctuations give rise to an effective attraction supporting a p -wave gap, but are overcome by repulsive contributions from the transverse fluctuations which disfavor p -wave pairing compared to dx2-y2. The subleading pair instability is found to be in the g -wave channel, but complex admixtures of d and g are not energetically favored since their nodal structures coincide. Inclusion of interband pairing, in which each fermion in the Cooper pair belongs to a different spin-density-wave band, is considered for a range of electron dopings in the regime of well-developed magnetic order. We demonstrate that these interband pairing gaps, which are nonzero in the magnetic state, must have the same parity under inversion as the normal intraband gaps. The self-consistent solution to the full system of five coupled gap equations gives intraband and interband pairing gaps of dx2-y2 structure and similar gap magnitude. In conclusion, the dx2-y2 gap dominates for both hole and electron doping inside the spin-density-wave phase.
An Introductory Idea for Teaching Two-Component Phase Diagrams
ERIC Educational Resources Information Center
Peckham, Gavin D.; McNaught, Ian J.
2011-01-01
The teaching of two-component phase diagrams has attracted little attention in this "Journal," and it is hoped that this article will make a useful contribution. Current physical chemistry textbooks describe two-component phase diagrams adequately, but do so in a piecemeal fashion one section at a time; first solid-liquid equilibria, then…
QCD Phase Diagram Using Dyson-Schwinger Equations
Liu Yuxin; Qin Sixue; Chang Lei; Roberts, Craig D.
2011-05-24
We describe briefly the Dyson-Schwinger equation approach of QCD and the study of the QCD phase diagram in this approach. The phase diagram in terms of the temperature and chemical potential, and that in the space of coupling strength and current-quark mass are given.
The neodymium-gold phase diagram
Saccone, A.; Maccio, D.; Delfino, S.; Ferro, R.
1999-05-01
The Nd-Au phase diagram was studied in the 0 to 100 at. pct Au composition range by differential thermal analysis (DTA), X-ray diffraction (XRD), optical microscopy (LOM), scanning electron microscopy (SEM), and electron probe microanalysis (EPMA). Six intermetallic phases were identified, the crystallographic structures were determined or confirmed, and the melting behavior was determined, as follows: Nd{sub 2}Au, orthorhombic oP12-Co{sub 2}Si type, peritectic decomposition at 810 C; NdAu, R.T. form, orthorhombic oP8-FeB type, H.T. forms, orthorhombic oC8-CrB type and, at a higher temperature, cubic cP2-CsCl type, melting point 1470 C; Nd{sub 3}Au{sub 4}, trigonal hR42-Pu{sub 3}Pd{sub 4} type, peritectic decomposition at 1250 C; Nd{sub 17}Au{sub 36}, tetragonal tP106-Nd{sub 17}Au{sub 36} type, melting point 1170 C; Nd{sub 14}Au{sub 51}, hexagonal hP65-Gd{sub 14}Ag{sub 51} type, melting point 1210 C; and NdAu{sub 6}, monoclinic mC28-PrAu{sub 6} type, peritectic decomposition at 875 C. Four eutectic reactions were found, respectively, at 19.0 at. pct Au and 655 C, at 63.0 at. pct Au and 1080 C, at 72.0 at. pct Au and 1050 C, and, finally, at 91.0 at. pct Au and 795 C. A catatectic decomposition of the ({beta}Nd) phase, at 825 C and {approx}1 at. pct Au, was also found. The results are briefly discussed and compared to those for the other rare earth-gold (R-Au) systems. A short discussion of the general alloying behavior of the coinage metals (Cu, Ag, and Au) with the rare-earth metals is finally presented.
Ferrian Ilmenites: Investigating the Magnetic Phase Diagram
NASA Astrophysics Data System (ADS)
Lagroix, F.
2007-12-01
The main objective of this study is to investigate the magnetic phase changes within the hematite-ilmenite solid solution, yFeTiO3·(1-y)·Fe2O3. Two sets of synthetic ferrian ilmenites of y-values equal to 0.7, 0.8, 0.9, and 1.0 were available for this study. As currently drawn, the magnetic phase diagram, proposed by Ishikawa et al. [1985, J. Phys. Soc. Jpn. v.54, 312-325], predicts for increasing y values (0.5
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.
Energetic studies and phase diagram of thioxanthene.
Freitas, Vera L S; Monte, Manuel J S; Santos, Luís M N B F; Gomes, José R B; Ribeiro da Silva, Maria D M C
2009-11-19
The molecular stability of thioxanthene, a key species from which very important compounds with industrial relevance are derived, has been studied by a combination of several experimental techniques and computational approaches. The standard (p degrees = 0.1 MPa) molar enthalpy of formation of crystalline thioxanthene (117.4 +/- 4.1 kJ x mol(-1)) was determined from the experimental standard molar energy of combustion, in oxygen, measured by rotating-bomb combustion calorimetry at T = 298.15 K. The enthalpy of sublimation was determined by a direct method, using the vacuum drop microcalorimetric technique, and also by an indirect method, using a static apparatus, where the vapor pressures at different temperatures were measured. The latter technique was used for both crystalline and undercooled liquid samples, and the phase diagram of thioxanthene near the triple point was obtained (triple point coordinates T = 402.71 K and p = 144.7 Pa). From the two methods, a mean value for the standard (p degrees = 0.1 MPa) molar enthalpy of sublimation, at T = 298.15 K (101.3 +/- 0.8 kJ x mol(-1)), was derived. From the latter value and from the enthalpy of formation of the solid, the standard (p degrees = 0.1 MPa) enthalpy of formation of gaseous thioxanthene was calculated as 218.7 +/- 4.2 kJ x mol(-1). Standard ab initio molecular orbital calculations were performed using the G3(MP2)//B3LYP composite procedure and several homodesmotic reactions in order to derive the standard molar enthalpy of formation of thioxanthene. The ab initio results are in excellent agreement with the experimental data. PMID:19821598
Energetic studies and phase diagram of thioxanthene.
Freitas, Vera L S; Monte, Manuel J S; Santos, Luís M N B F; Gomes, José R B; Ribeiro da Silva, Maria D M C
2009-11-19
The molecular stability of thioxanthene, a key species from which very important compounds with industrial relevance are derived, has been studied by a combination of several experimental techniques and computational approaches. The standard (p degrees = 0.1 MPa) molar enthalpy of formation of crystalline thioxanthene (117.4 +/- 4.1 kJ x mol(-1)) was determined from the experimental standard molar energy of combustion, in oxygen, measured by rotating-bomb combustion calorimetry at T = 298.15 K. The enthalpy of sublimation was determined by a direct method, using the vacuum drop microcalorimetric technique, and also by an indirect method, using a static apparatus, where the vapor pressures at different temperatures were measured. The latter technique was used for both crystalline and undercooled liquid samples, and the phase diagram of thioxanthene near the triple point was obtained (triple point coordinates T = 402.71 K and p = 144.7 Pa). From the two methods, a mean value for the standard (p degrees = 0.1 MPa) molar enthalpy of sublimation, at T = 298.15 K (101.3 +/- 0.8 kJ x mol(-1)), was derived. From the latter value and from the enthalpy of formation of the solid, the standard (p degrees = 0.1 MPa) enthalpy of formation of gaseous thioxanthene was calculated as 218.7 +/- 4.2 kJ x mol(-1). Standard ab initio molecular orbital calculations were performed using the G3(MP2)//B3LYP composite procedure and several homodesmotic reactions in order to derive the standard molar enthalpy of formation of thioxanthene. The ab initio results are in excellent agreement with the experimental data.
Energetic Studies and Phase Diagram of Thioxanthene
NASA Astrophysics Data System (ADS)
Freitas, Vera L. S.; Monte, Manuel J. S.; Santos, Luís M. N. B. F.; Gomes, José R. B.; Ribeiro da Silva, Maria D. M. C.
2009-10-01
The molecular stability of thioxanthene, a key species from which very important compounds with industrial relevance are derived, has been studied by a combination of several experimental techniques and computational approaches. The standard (p° = 0.1 MPa) molar enthalpy of formation of crystalline thioxanthene (117.4 ± 4.1 kJ·mol-1) was determined from the experimental standard molar energy of combustion, in oxygen, measured by rotating-bomb combustion calorimetry at T = 298.15 K. The enthalpy of sublimation was determined by a direct method, using the vacuum drop microcalorimetric technique, and also by an indirect method, using a static apparatus, where the vapor pressures at different temperatures were measured. The latter technique was used for both crystalline and undercooled liquid samples, and the phase diagram of thioxanthene near the triple point was obtained (triple point coordinates T = 402.71 K and p = 144.7 Pa). From the two methods, a mean value for the standard (p° = 0.1 MPa) molar enthalpy of sublimation, at T = 298.15 K (101.3 ± 0.8 kJ·mol-1), was derived. From the latter value and from the enthalpy of formation of the solid, the standard (p° = 0.1 MPa) enthalpy of formation of gaseous thioxanthene was calculated as 218.7 ± 4.2 kJ·mol-1. Standard ab initio molecular orbital calculations were performed using the G3(MP2)//B3LYP composite procedure and several homodesmotic reactions in order to derive the standard molar enthalpy of formation of thioxanthene. The ab initio results are in excellent agreement with the experimental data.
Dynamic phase diagram of soft nanocolloids.
Gupta, Sudipta; Camargo, Manuel; Stellbrink, Jörg; Allgaier, Jürgen; Radulescu, Aurel; Lindner, Peter; Zaccarelli, Emanuela; Likos, Christos N; Richter, Dieter
2015-09-01
We present a comprehensive experimental and theoretical study covering micro-, meso- and macroscopic length and time scales, which enables us to establish a generalized view in terms of structure-property relationship and equilibrium dynamics of soft colloids. We introduce a new, tunable block copolymer model system, which allows us to vary the aggregation number, and consequently its softness, by changing the solvophobic-to-solvophilic block ratio (m : n) over two orders of magnitude. Based on a simple and general coarse-grained model of the colloidal interaction potential, we verify the significance of interaction length σint governing both structural and dynamic properties. We put forward a quantitative comparison between theory and experiment without adjustable parameters, covering a broad range of experimental polymer volume fractions (0.001 ≤ϕ≤ 0.5) and regimes from ultra-soft star-like to hard sphere-like particles, that finally results in the dynamic phase diagram of soft colloids. In particular, we find throughout the concentration domain a strong correlation between mesoscopic diffusion and macroscopic viscosity, irrespective of softness, manifested in data collapse on master curves using the interaction length σint as the only relevant parameter. A clear reentrance in the glass transition at high aggregation numbers is found, recovering the predicted hard-sphere (HS) value in the hard-sphere like limit. Finally, the excellent agreement between our new experimental systems with different but already established model systems shows the relevance of block copolymer micelles as a versatile realization of soft colloids and the general validity of a coarse-grained approach for the description of the structure and dynamics of soft colloids. PMID:26219628
Octahedral tilting, monoclinic phase and the phase diagram of PZT
NASA Astrophysics Data System (ADS)
Cordero, F.; Trequattrini, F.; Craciun, F.; Galassi, C.
2011-10-01
Anelastic and dielectric spectroscopy measurements on PbZr1-xTixO3 (PZT) close to the morphotropic (MPB) and antiferroelectric boundaries provide new insight into some controversial aspects of its phase diagram. No evidence is found of a border separating monoclinic (M) from rhombohedral (R) phases, in agreement with recent structural studies supporting a coexistence of the two phases over a broad composition range x < 0.5, with the fraction of M increasing toward the MPB. It is also discussed why the observed maximum of elastic compliance appears to be due to a rotational instability of the polarization linearly coupled to shear strain. Therefore it cannot be explained by extrinsic softening from finely twinned R phase alone, but indicates the presence also of M phase, not necessarily homogeneous. A new diffuse transition is found within the ferroelectric phase near x ˜ 0.1, at a temperature TIT higher than the well established boundary TT to the phase with tilted octahedra. It is proposed that around TIT the octahedra start rotating in a disordered manner and finally become ordered below TT. In this interpretation, the onset temperature for octahedral tilting monotonically increases up to the antiferroelectric transition of PbZrO3, and the depression of TT(x) below x = 0.18 would be a consequence of the partial relief of the mismatch between the average cation radii with the initial stage of tilting below TIT.
Using a Spreadsheet To Explore Melting, Dissolving and Phase Diagrams.
ERIC Educational Resources Information Center
Goodwin, Alan
2002-01-01
Compares phase diagrams relating to the solubilities and melting points of various substances in textbooks with those generated by a spreadsheet using data from the literature. Argues that differences between the diagrams give rise to new chemical insights. (Author/MM)
Microstructure control of Al-Cu films for improved electromigration resistance
Frear, Darrel R.; Michael, Joseph R.; Romig, Jr., Alton D.
1994-01-01
A process for the forming of Al-Cu conductive thin films with reduced electromigration failures is useful, for example, in the metallization of integrated circuits. An improved formation process includes the heat treatment or annealing of the thin film conductor at a temperature within the range of from 200.degree. C. to 300.degree. C. for a time period between 10 minutes and 24 hours under a reducing atmosphere such as 15% H.sub.2 in N.sub.2 by volume. Al-Cu thin films annealed in the single phase region of a phase diagram, to temperatures between 200.degree. C. and 300.degree. C. have .theta.-phase Al.sub.2 Cu precipitates at the grain boundaries continuously become enriched in copper, due, it is theorized, to the formation of a thin coating of .theta.-phase precipitate at the grain boundary. Electromigration behavior of the aluminum is, thus, improved because the .theta.-phase precipitates with copper hinder aluminum diffusion along the grain boundaries. Electromigration, then, occurs mainly within the aluminum grains, a much slower process.
Microstructure control of Al-Cu films for improved electromigration resistance
Frear, D.R.; Michael, J.R.; Romig, A.D. Jr.
1994-04-05
A process for the forming of Al-Cu conductive thin films with reduced electromigration failures is useful, for example, in the metallization of integrated circuits. An improved formation process includes the heat treatment or annealing of the thin film conductor at a temperature within the range of from 200 C to 300 C for a time period between 10 minutes and 24 hours under a reducing atmosphere such as 15% H[sub 2] in N[sub 2] by volume. Al-Cu thin films annealed in the single phase region of a phase diagram, to temperatures between 200 C and 300 C have [theta]-phase Al[sub 2] Cu precipitates at the grain boundaries continuously become enriched in copper, due, it is theorized, to the formation of a thin coating of [theta]-phase precipitate at the grain boundary. Electromigration behavior of the aluminum is, thus, improved because the [theta]-phase precipitates with copper hinder aluminum diffusion along the grain boundaries. Electromigration, then, occurs mainly within the aluminum grains, a much slower process. 5 figures.
Equations of State and Phase Diagrams of Ammonia
ERIC Educational Resources Information Center
Glasser, Leslie
2009-01-01
We present equations of state relating the phases and a three-dimensional phase diagram for ammonia with its solid, liquid, and vapor phases, based on fitted authentic experimental data and including recent information on the high-pressure solid phases. This presentation follows similar articles on carbon dioxide and water published in this…
Phase diagram of the SU(8) quantum spin tube
NASA Astrophysics Data System (ADS)
de Gier, J.; Batchelor, M. T.; Maslen, M.
2000-06-01
We calculate the T=0 phase diagram of an integrable anisotropic three-leg quantum spin tube connected to the SU(8) algebra. We find several quantum phase transitions for antiferromagnetic rung couplings. Their locations are calculated exactly from the Bethe ansatz solution and we discuss the nature of each of the different phases.
Theoretical phase diagrams for solid H{sub 2}
Surh, M.P.; Runge, K.J.
1993-07-01
Possible phase diagrams for solid molecular para-hydrogen in the 0-200 GPa pressure regime are constructed on the basis of ab initio calculations. Structures for the broken symmetry phase (BSP) and H-A phase have recently been proposed under the assumption that the molecules are centered on sites of a hexagonal close-packed lattice with the ideal c/a ratio, i.e., only molecular orientational and electronic changes are allowed. Symmetry considerations then dictate the simplest phase diagrams consistent with experimental observations, although the possibility of additional transitions cannot be ruled out. A simple model is introduced to describe the BSP and H-A transitions.
New View of the QCD Phase Diagram
McLerran,L.
2009-07-09
Quarkyonic matter is confining but can have densities much larger than 3QCD. Its existence isargued in the large Nc limit of QCD and implies that there are at least three phases of QCD with greatly different bulk properties. These are a Confined Phase of hadrons, a Deconfined Phase ofquarks and gluons, and the Quarkyonic Phase. In the Quarkyonic Phase, the baryon density isaccounted for by a quasi-free gas of quarks, and the the antiquarks and gluons are confined intomesons, glueballs. Quarks near the Fermi surface also are treated as baryons. (In addition tothese phases, there is a color superconducting phase that has vastly different transport properties than the above, but with bulk properties, such as pressure and energy density, that are not greatlydifferent than that of Quarkyonic Matter.)
Phase Diagram of Symmetric Two-Dimensional Traffic Model
NASA Astrophysics Data System (ADS)
Ishibashi, Yoshihiro; Fukui, Minoru
2016-10-01
On the basis of the critical car density line in the phase diagram of the Biham-Middleton-Levine model for symmetric two-dimensional traffic systems, the formula of the flow in the intermediate jam flow phase is hypothesized. The formula is utilized to obtain the phase boundary between the free flow and jam flow phases, where the flow becomes maximum. The validity of this phase boundary has been confirmed by simulations.
Phase diagram studies on the Na-Mo-O system
NASA Astrophysics Data System (ADS)
Gnanasekaran, T.; Mahendran, K. H.; Kutty, K. V. G.; Mathews, C. K.
1989-06-01
The phase diagram of the Na-Mo-O ternary system is of interest in interpreting the behaviour of structural materials in the sodium circuits of fast breeder reactors and sodium-filled heat pipes. Experiments involving heating of sodium oxide with molybdenum metal under vacuum, selective removal of oxygen from polymolybdates by reducing them under hydrogen and confirmation of the coexistence of various phase mixtures were conducted in the temperature range of 673 to 923 K. Phase fields involving molybdenum metal, dioxide of molybdenum and ternary compounds were derived from these results. The ternary phase diagram of the Na-Mo-O system was constructed and isothermal cross sections of the phase diagram are presented.
Phase diagrams for the blue phases of highly chiral liquid crystals
NASA Astrophysics Data System (ADS)
Bowling, Miriam B.; Collings, Peter J.; Booth, Christopher J.; Goodby, John W.
1993-11-01
Polarizing microscopy and optical-activity measurements are used to determine the phase diagram for the blue phases of chiral-racemic mixtures of terephthaloyloxy-bis-4-(2'-methylbutyl) benzoate. Contrary to an earlier report, it is the second blue phase (BP II) rather than the first blue phase (BP I) that is not stable relative to the other blue phases at high chirality. With this development, all phase diagrams for the blue phases reported to date have the same topology. Using similar data for two other highly chiral systems, it is found that a simple scaling of the temperature and chiral-fraction axes produces phase diagrams in quantitative agreement with the present results. Thus, in spite of differences in molecular structure, the number of chiral centers, and phase-transition temperatures, these three systems possess remarkably similar phase diagrams and lend evidence for a universal phase diagram for the blue phases.
Universal jamming phase diagram in the hard-sphere limit.
Haxton, Thomas K; Schmiedeberg, Michael; Liu, Andrea J
2011-03-01
We present a new formulation of the jamming phase diagram for a class of glass-forming fluids consisting of spheres interacting via finite-ranged repulsions at temperature T, packing fraction ϕ or pressure p, and applied shear stress Σ. We argue that the natural choice of axes for the phase diagram are the dimensionless quantities T/pσ³, pσ³/ε, and Σ/p, where T is the temperature, p is the pressure, Σ is the stress, σ is the sphere diameter, ε is the interaction energy scale, and m is the sphere mass. We demonstrate that the phase diagram is universal at low pσ³/ε; at low pressure, observables such as the relaxation time are insensitive to details of the interaction potential and collapse onto the values for hard spheres, provided the observables are nondimensionalized by the pressure. We determine the shape of the jamming surface in the jamming phase diagram, organize previous results in relation to the jamming phase diagram, and discuss the significance of various limits.
NASA Astrophysics Data System (ADS)
Benages-Vilau, R.; Calvet, T.; Cuevas-Diarte, M. A.; Oonk, H. A. J.
2016-01-01
Many papers have been published in relation to the NaNO3-KNO3 phase diagram determination in the last 160 years. These papers fall in two categories: (1) the solid-liquid equilibrium is assumed to be of the eutectic type, and (2) the solid-liquid equilibrium is considered as a loop with a minimum. The discordance between the two views is related to the slow transition kinetics that complicate the assessment of thermal 'fluctuations', and also to the appearance of a metastable form of potassium nitrate. The main result of this paper is the experimental phase diagram constructed with new experimental data so that we can assure that the second option is correct. This phase diagram is defined by a eutectoid invariant, an asymmetric immiscibility gap and a continuous solid solution with a minimum of melting point. Additionally, the ABθ model simulates correctly the experimental piece of evidence.
The phase diagram of crystalline surfaces
Anagnostopoulos, K.N.; Bowick, M.J.; Catterall, S.M.
1995-09-22
We report the status of a high-statistics Monte Carlo simulation of non-self-avoiding crystalline surfaces with extrinsic curvature on lattices of size up to 128{sup 2} nodes. We impose free boundary conditions. The free energy is a gaussian spring tethering potential together with a normal-normal bending energy. Particular emphasis is given to the behavior of the model in the cold phase where we measure the decay of the normal-normal correlation function.
Phase diagram of two interacting helical states
NASA Astrophysics Data System (ADS)
Santos, Raul A.; Gutman, D. B.; Carr, Sam T.
2016-06-01
We consider two coupled time-reversal-invariant helical edge modes of the same helicity, such as would occur on two stacked quantum spin Hall insulators. In the presence of interaction, the low-energy physics is described by two collective modes, one corresponding to the total current flowing around the edge and the other one describing relative fluctuations between the two edges. We find that quite generically, the relative mode becomes gapped at low temperatures, but only when tunneling between the two helical modes is nonzero. There are two distinct possibilities for the gapped state depending on the relative size of different interactions. If the intraedge interaction is stronger than the interedge interaction, the state is characterized as a spin-nematic phase. However, in the opposite limit, when the interaction between the helical edge modes is strong compared to the interaction within each mode, a spin-density wave forms, with emergent topological properties. First, the gap protects the conducting phase against localization by weak nonmagnetic impurities; second, the protected phase hosts localized zero modes on the ends of the edge that may be created by sufficiently strong nonmagnetic impurities.
Size Dependent Phase Diagrams of Nickel-Carbon Nanoparticles
NASA Astrophysics Data System (ADS)
Magnin, Y.; Zappelli, A.; Amara, H.; Ducastelle, F.; Bichara, C.
2015-11-01
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nm (807 Ni atoms). A tight binding model for interatomic interactions drives the grand canonical Monte Carlo simulations used to locate solid, core shell and liquid stability domains, as a function of size, temperature, and carbon chemical potential or concentration. Melting is favored by carbon incorporation from the nanoparticle surface, resulting in a strong relative lowering of the eutectic temperature and a phase diagram topology different from the bulk one. This should lead to a better understanding of the nanotube growth mechanisms.
Phase diagram of the ground states of DNA condensates
NASA Astrophysics Data System (ADS)
Hoang, Trinh X.; Trinh, Hoa Lan; Giacometti, Achille; Podgornik, Rudolf; Banavar, Jayanth R.; Maritan, Amos
2015-12-01
The phase diagram of the ground states of DNA in a bad solvent is studied for a semiflexible polymer model with a generalized local elastic bending potential characterized by a nonlinearity parameter x and effective self-attraction promoting compaction. x =1 corresponds to the wormlike chain model. Surprisingly, the phase diagram as well as the transition lines between the ground states are found to be a function of x . The model provides a simple explanation for the results of prior experimental and computational studies and makes predictions for the specific geometries of the ground states. The results underscore the impact of the form of the microscopic bending energy at macroscopic observable scales.
Phase stabilities at a glance: Stability diagrams of nickel dipnictides
Bachhuber, F.; Rothballer, J.; Weihrich, R.; Söhnel, T.
2013-12-07
In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn{sub 2} (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the generalized gradient approximation to treat exchange and correlation. These dipnictides show remarkable polymorphism that is not yet understood systematically and offers room for the discovery of new phases. Relationships between the concerned structures including the marcasite, the pyrite, the arsenopyrite/CoSb{sub 2}, and the NiAs{sub 2} types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB{sub 2} structure types are presented graphically in so-called stability diagrams. Additionally, competing binary phases are taken into consideration in the diagrams to evaluate the stabilities of the title compounds with respect to decomposition. The main purpose of the stability diagrams is the introduction of an image that enables the estimation of phase stabilities at a single glance. Beyond that, some of the energetically favored structure types can be identified as potential new phases.
Phase diagram of compressively strained nickelate thin films
Disa, Ankit S; Kumah, D.; Ngai, J H; Specht, Eliot D; Arena, D.A.; Walker, Frederick J.; Ahn, Charles H.
2013-01-01
The complex phase diagrams of strongly correlated oxides arise from the coupling between physical and electronic structure. This can lead to a renormalization of the phase boundaries when considering thin films rather than bulk crystals due to reduced dimensionality and epitaxial strain. The well-established bulk RNiO3 phase diagram shows a systematic dependence between the metal-insulator transition and the perovskite A-site rare-earth ion, R. Here, we explore the equivalent phase diagram for nickelate thin films under compressive epitaxial strain. We determine the metalinsulator phase diagram for the solid solution of Nd1-yLayNiO3 thin films within the range 0 y 1. We find qualitative similarity between the films and their bulk analogs, but with an overall renormalization in the metal-insulator transition to lower temperature. A combination of x-ray diffraction measurements and soft x-ray absorption spectroscopy indicates that the renormalization is due to increased Ni O bond hybridization for coherently strained thin films.
Phase diagram of a model of the protein amelogenin.
Haaga, Jason; Pemberton, Elizabeth; Gunton, J D; Rickman, J M
2016-08-28
There has been considerable recent interest in the self-assembly and phase behavior of models of colloidal and protein particles with anisotropic interactions. One example of particular interest is amelogenin, an important protein involved in the formation of dental enamel. Amelogenin is primarily hydrophobic with a 25-residue charged C-terminus tail. This protein undergoes a hierarchical assembly process that is crucial to mineral deposition, and experimental work has demonstrated that the deletion of the C-terminus tail prevents this self-assembly. A simplified model of amelogenin has been proposed in which the protein is treated as a hydrophobic sphere, interacting via the Asakura-Oosawa (AO) potential, with a tethered point charge on its surface. In this paper, we examine the effect of the Coulomb interaction between the point charges in altering the phase diagram of the AO model. For the parameter case specific to amelogenin, we find that the previous in vitro experimental and model conditions correspond to the system being near the low-density edge of the metastable region of the phase diagram. Our study illustrates more generally the importance of understanding the phase diagram for proteins, in that the kinetic pathway for self-assembly and the resulting aggregate morphology depends on the location of the initial state in the phase diagram. PMID:27586954
Phase diagram of a model of the protein amelogenin
NASA Astrophysics Data System (ADS)
Haaga, Jason; Pemberton, Elizabeth; Gunton, J. D.; Rickman, J. M.
2016-08-01
There has been considerable recent interest in the self-assembly and phase behavior of models of colloidal and protein particles with anisotropic interactions. One example of particular interest is amelogenin, an important protein involved in the formation of dental enamel. Amelogenin is primarily hydrophobic with a 25-residue charged C-terminus tail. This protein undergoes a hierarchical assembly process that is crucial to mineral deposition, and experimental work has demonstrated that the deletion of the C-terminus tail prevents this self-assembly. A simplified model of amelogenin has been proposed in which the protein is treated as a hydrophobic sphere, interacting via the Asakura-Oosawa (AO) potential, with a tethered point charge on its surface. In this paper, we examine the effect of the Coulomb interaction between the point charges in altering the phase diagram of the AO model. For the parameter case specific to amelogenin, we find that the previous in vitro experimental and model conditions correspond to the system being near the low-density edge of the metastable region of the phase diagram. Our study illustrates more generally the importance of understanding the phase diagram for proteins, in that the kinetic pathway for self-assembly and the resulting aggregate morphology depends on the location of the initial state in the phase diagram.
Moderate pressure phase diagram of methane by Molecular Dynamics simulations
NASA Astrophysics Data System (ADS)
Spanu, L.; Donadio, D.; Galli, G.
2008-12-01
By using classical and ab initio Molecular Dynamics simulations we have investigated the phase diagram of methane up to ~ 25 Gpa. The melting line of phase I (fcc) was computed in a range of pressure corresponding to the Earth's crust conditions by using classical potentials and three different approaches -free energy calculations, phase coexistence method and integration over the coexistence line. The three techniques consistently give a phase boundary in good agreement with known experimental values. The solid phases in a range of temperature between 100K and 300K were investigated using a metadynamics technique, our results providing a possible assignments of structure and explanation of existing, controversial experiments.
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…
Using Nuclear Magnetic Resonance Spectroscopy for Measuring Ternary Phase Diagrams
ERIC Educational Resources Information Center
Woodworth, Jennifer K.; Terrance, Jacob C.; Hoffmann, Markus M.
2006-01-01
A laboratory experiment is presented for the upper-level undergraduate physical chemistry curriculum in which the ternary phase diagram of water, 1-propanol and n-heptane is measured using proton nuclear magnetic resonance (NMR) spectroscopy. The experiment builds upon basic concepts of NMR spectral analysis, typically taught in the undergraduate…
Molecular Complexation and Phase Diagrams of Urea/PEG Mixtures
NASA Astrophysics Data System (ADS)
Fu, Guoepeng; Kyu, Thein
2014-03-01
Polyethylene glycol (PEG) and urea complexation has been known to form a stable crystal due to molecular complexation. The effect of molecular weight of PEG on the phase diagrams of its blends with urea has been explored. In the case of high molecular weight PEG8k/urea, the observed phase diagram is azeotrope, accompanied by eutectoid reactions in the submerged phases such as induced stable ``alpha'' phase crystals and metastable ``beta'' phase crystals. The metastable crystal can transform to stable crystal under a certain thermal annealing condition. However, the phase diagram of PEG1k/urea is of coexistence loop, whereas PEG400/urea exhibits eutectic character. Subsequently, the change of azeotrope to eutectic behavior with PEG molecular weight is analyzed in the context of the combined Flory-Huggins theory of liquid-liquid demixing and phase field theory of crystal solidification. Of particular interest is that only a very small urea amount (2 wt%) is needed to form a stable inclusion crystal via complexation with PEG. Potential application in lithium battery is discussed based on AC impedance spectroscopy and cyclic voltammetry. Supported by NSF-DMR 1161070.
Phase diagram of a bulk 1d lattice Coulomb gas
NASA Astrophysics Data System (ADS)
Démery, V.; Monsarrat, R.; Dean, D. S.; Podgornik, R.
2016-01-01
The exact solution, via transfer matrix, of the simple one-dimensional lattice Coulomb gas (1d LCG) model can reproduce peculiar features of ionic liquid capacitors, such as overscreening, layering, and camel- and bell-shaped capacitance curves. Using the same transfer matrix method, we now compute the bulk properties of the 1d LCG in the constant voltage ensemble. We unveil a phase diagram with rich structure exhibiting low-density disordered and high-density ordered phases, separated by a first-order phase transition at low temperature; the solid state at full packing can be ordered or not, depending on the temperature. This phase diagram, which is strikingly similar to its three-dimensional counterpart, also sheds light on the behaviour of the confined system.
Phase Diagrams of Electrostatically Self-Assembled Amphiplexes
V Stanic; M Mancuso; W Wong; E DiMasi; H Strey
2011-12-31
We present the phase diagrams of electrostatically self-assembled amphiplexes (ESA) comprised of poly(acrylic acid) (PAA), cetyltrimethylammonium chloride (CTACl), dodecane, pentanol, and water at three different NaCl salt concentrations: 100, 300, and 500 mM. This is the first report of phase diagrams for these quinary complexes. Adding a cosurfactant, we were able to swell the unit cell size of all long-range ordered phases (lamellar, hexagonal, Pm3n, Ia3d) by almost a factor of 2. The added advantage of tuning the unit cell size makes such complexes (especially the bicontinuous phases) attractive for applications in bioseparation, drug delivery, and possibly in oil recovery.
Dynamical phase diagram of Gaussian wave packets in optical lattices
NASA Astrophysics Data System (ADS)
Hennig, H.; Neff, T.; Fleischmann, R.
2016-03-01
We study the dynamics of self-trapping in Bose-Einstein condensates (BECs) loaded in deep optical lattices with Gaussian initial conditions, when the dynamics is well described by the discrete nonlinear Schrödinger equation (DNLSE). In the literature an approximate dynamical phase diagram based on a variational approach was introduced to distinguish different dynamical regimes: diffusion, self-trapping, and moving breathers. However, we find that the actual DNLSE dynamics shows a completely different diagram than the variational prediction. We calculate numerically a detailed dynamical phase diagram accurately describing the different dynamical regimes. It exhibits a complex structure that can readily be tested in current experiments in BECs in optical lattices and in optical waveguide arrays. Moreover, we derive an explicit theoretical estimate for the transition to self-trapping in excellent agreement with our numerical findings, which may be a valuable guide as well for future studies on a quantum dynamical phase diagram based on the Bose-Hubbard Hamiltonian.
Wang, Jiang; Yue, Sheng; Fautrelle, Yves; Lee, Peter D; Li, Xi; Zhong, Yunbo; Ren, Zhongming
2016-04-19
Understanding how the magnetic fields affect the formation of reinforced phase during solidification is crucial to tailor the structure and therefor the performance of metal matrix in situ composites. In this study, a hypereutectic Al-40 wt.%Cu alloy has been directionally solidified under various axial magnetic fields and the morphology of Al2Cu phase was quantified in 3D by means of high resolution synchrotron X-ray tomography. With rising magnetic fields, both increase of Al2Cu phase's total volume and decrease of each column's transverse section area were found. These results respectively indicate the growth enhancement and refinement of the primary Al2Cu phase in the magnetic field assisting directional solidification. The thermoelectric magnetic forces (TEMF) causing torque and dislocation multiplication in the faceted primary phases were thought dedicate to respectively the refinement and growth enhancement. To verify this, a real structure based 3D simulation of TEMF in Al2Cu column was carried out, and the dislocations in the Al2Cu phase obtained without and with a 10T high magnetic field were analysed by the transmission electron microscope.
Wang, Jiang; Yue, Sheng; Fautrelle, Yves; Lee, Peter D; Li, Xi; Zhong, Yunbo; Ren, Zhongming
2016-01-01
Understanding how the magnetic fields affect the formation of reinforced phase during solidification is crucial to tailor the structure and therefor the performance of metal matrix in situ composites. In this study, a hypereutectic Al-40 wt.%Cu alloy has been directionally solidified under various axial magnetic fields and the morphology of Al2Cu phase was quantified in 3D by means of high resolution synchrotron X-ray tomography. With rising magnetic fields, both increase of Al2Cu phase's total volume and decrease of each column's transverse section area were found. These results respectively indicate the growth enhancement and refinement of the primary Al2Cu phase in the magnetic field assisting directional solidification. The thermoelectric magnetic forces (TEMF) causing torque and dislocation multiplication in the faceted primary phases were thought dedicate to respectively the refinement and growth enhancement. To verify this, a real structure based 3D simulation of TEMF in Al2Cu column was carried out, and the dislocations in the Al2Cu phase obtained without and with a 10T high magnetic field were analysed by the transmission electron microscope. PMID:27091383
Equations of state and phase diagrams of hydrogen isotopes
Urlin, V. D.
2013-11-15
A new form of the semiempirical equation of state proposed for the liquid phase of hydrogen isotopes is based on the assumption that its structure is formed by cells some of which contain hydrogen molecules and others contain hydrogen atoms. The values of parameters in the equations of state of the solid (molecular and atomic) phases as well as of the liquid phase of hydrogen isotopes (protium and deuterium) are determined. Phase diagrams, shock adiabats, isentropes, isotherms, and the electrical conductivity of compressed hydrogen are calculated. Comparison of the results of calculations with available experimental data in a wide pressure range demonstrates satisfactory coincidence.
NASA Astrophysics Data System (ADS)
Wang, Jiang; Yue, Sheng; Fautrelle, Yves; Lee, Peter D.; Li, Xi; Zhong, Yunbo; Ren, Zhongming
2016-04-01
Understanding how the magnetic fields affect the formation of reinforced phase during solidification is crucial to tailor the structure and therefor the performance of metal matrix in situ composites. In this study, a hypereutectic Al-40 wt.%Cu alloy has been directionally solidified under various axial magnetic fields and the morphology of Al2Cu phase was quantified in 3D by means of high resolution synchrotron X-ray tomography. With rising magnetic fields, both increase of Al2Cu phase’s total volume and decrease of each column’s transverse section area were found. These results respectively indicate the growth enhancement and refinement of the primary Al2Cu phase in the magnetic field assisting directional solidification. The thermoelectric magnetic forces (TEMF) causing torque and dislocation multiplication in the faceted primary phases were thought dedicate to respectively the refinement and growth enhancement. To verify this, a real structure based 3D simulation of TEMF in Al2Cu column was carried out, and the dislocations in the Al2Cu phase obtained without and with a 10T high magnetic field were analysed by the transmission electron microscope.
Wang, Jiang; Yue, Sheng; Fautrelle, Yves; Lee, Peter D.; Li, Xi; Zhong, Yunbo; Ren, Zhongming
2016-01-01
Understanding how the magnetic fields affect the formation of reinforced phase during solidification is crucial to tailor the structure and therefor the performance of metal matrix in situ composites. In this study, a hypereutectic Al-40 wt.%Cu alloy has been directionally solidified under various axial magnetic fields and the morphology of Al2Cu phase was quantified in 3D by means of high resolution synchrotron X-ray tomography. With rising magnetic fields, both increase of Al2Cu phase’s total volume and decrease of each column’s transverse section area were found. These results respectively indicate the growth enhancement and refinement of the primary Al2Cu phase in the magnetic field assisting directional solidification. The thermoelectric magnetic forces (TEMF) causing torque and dislocation multiplication in the faceted primary phases were thought dedicate to respectively the refinement and growth enhancement. To verify this, a real structure based 3D simulation of TEMF in Al2Cu column was carried out, and the dislocations in the Al2Cu phase obtained without and with a 10T high magnetic field were analysed by the transmission electron microscope. PMID:27091383
Phase diagram of Mo at high pressure and temperature
Ross, M
2008-10-01
We report values of the Poisson Ratios for shock compressed Mo, calculated from the sound speed measurements, which provide evidence that the 210 GPa ({approx}4100K) transition cannot be a bcc-hcp transition, as originally proposed. Instead, we find the transition is from the bcc to a noncrystalline phase. For pressures above 210 GPa, the Poisson Ratio increases steadily with increasing temperature, approaching the liquid value of 0.5 at 390 GPa({approx}10,000K), suggesting the presence of a noncrystalline solid-liquid mixture. Free energy model calculations were used to show that the low melting slope of Mo, and the phase diagram, can be explained by the presence of local liquid structures. A new phase diagram is proposed for Mo that is constrained by the experimental evidence.
The effective QCD phase diagram and the critical end point
NASA Astrophysics Data System (ADS)
Ayala, Alejandro; Bashir, Adnan; Cobos-Martínez, J. J.; Hernández-Ortiz, Saúl; Raya, Alfredo
2015-08-01
We study the QCD phase diagram on the temperature T and quark chemical potential μ plane, modeling the strong interactions with the linear sigma model coupled to quarks. The phase transition line is found from the effective potential at finite T and μ taking into account the plasma screening effects. We find the location of the critical end point (CEP) to be (μCEP /Tc, TCEP /Tc) ∼ (1.2, 0.8), where Tc is the (pseudo)critical temperature for the crossover phase transition at vanishing μ. This location lies within the region found by lattice inspired calculations. The results show that in the linear sigma model, the CEP's location in the phase diagram is expectedly determined solely through chiral symmetry breaking. The same is likely to be true for all other models which do not exhibit confinement, provided the proper treatment of the plasma infrared properties for the description of chiral symmetry restoration is implemented. Similarly, we also expect these corrections to be substantially relevant in the QCD phase diagram.
Phase Diagrams of Electric-Fduced Aggregation in Conducting Colloids
NASA Technical Reports Server (NTRS)
Khusid, B.; Acrivos, A.
1999-01-01
Under the application of a sufficiently strong electric field, a suspension may undergo reversible phase transitions from a homogeneous random arrangement of particles into a variety of ordered aggregation patterns. The surprising fact about electric-field driven phase transitions is that the aggregation patterns, that are observed in very diverse systems of colloids, display a number of common structural features and modes of evolution thereby implying that a universal mechanism may exist to account for these phenomena. It is now generally believed that this mechanism emanates from the presence of the long-range anisotropic interactions between colloidal particles due to their polarization in an applied field. But, in spite of numerous applications of the electric-field-driven phenomena in biotechnology, separation, materials engineering, chemical analysis, etc. our understanding of these phenomena is far from complete. Thus, it is the purpose of the proposed research to develop a theory and then test experimentally, under normal- and low-gravity conditions, the accuracy of the theoretical predictions regarding the effect of the synergism of the interparticle electric and hydrodynamic interactions on the phase diagram of a suspension. The main results from our theoretical studies performed to-date enable one to trace how the variations of the electrical properties of the constituent materials influence the topology of the suspension phase diagram and then, by using an appropriate phase diagram, to evaluate how the electric-field-induced transformations will depend on the frequency and the strength of the applied field.
Magnetic Phase Diagram of Co3V2O8
NASA Astrophysics Data System (ADS)
Yen, Fei; Lorenz, Bernd; Wang, Y. Q.; Sun, Y. Y.; Chu, C. W.
2007-03-01
Kagom'e-staircase lattice structures like Ni3V2O8 and Co3V2O8 have recently attracted attention because of their complex magnetic phase diagrams and the magnetically induced ferroelectric (FE) phase observed in Ni3V2O8. Co3V2O8 at zero magnetic field exhibits five subsequent magnetic phase transition in a narrow temperature range. It has an incommensurate antiferromagnetic phase below TN=11.4 K and weak ferromagnetic behavior along the a-axis at TC=6.2 K. Along with three other phase transitions in between; T1=8.9 K, T2=7.0 K and T3=6.9 K, the evolution of these five phase transitions under magnetic field, phase boundaries, is traced through magnetic susceptibility and dielectric constant anomalies. We resolve the complete magnetic phase diagram of Co3V2O8 with the magnetic field applied along the principal crystallographic orientations.
Growth of strontium barium niobate: the liquidus solidus phase diagram
NASA Astrophysics Data System (ADS)
Ulex, Michael; Pankrath, Rainer; Betzler, Klaus
2004-10-01
The liquidus-solidus phase diagram of strontium barium niobate, Sr xBa 1Nb 2O 6, is determined over the whole existence region of the tetragonal phase. For this purpose, single crystals of various compositions within this range were grown. The compositions of the melts and the grown crystals as well as the corresponding liquidus temperatures were accurately determined. The tetragonal phase was found to exist from a lower limit with the crystal composition x=0.26 to an upper limit of x=0.87. The respective liquidus temperatures vary between 1452 and 1492C.
Phase diagrams of a ferromagnetic amorphous bilayer system
NASA Astrophysics Data System (ADS)
Bengrine, M.; Benyoussef, A.; El Kenz, A.; Loulidi, M.; Mhirech, F.
1998-03-01
Using the effective-field theory, we study phase diagrams of a ferromagnetic amorphous bilayer system, consisting of two monolayers (A and B) with different spins ( SA= {1}/{2} and SB= {1}/{2}, 1) and different interaction constants coupled together with an interlayer coupling. The effects of amorphization in the monolayer B and in the interlayer coupling are investigated. The influence of the crystal-field interaction D, in the case SA= {1}/{2} and SB=1, is also studied. A number of interesting phenomena are obtained such as the dependence of the tricritical behavior on amorphization. Other phenomena have been given in a variety of phase diagrams. The temperature dependence of the total magnetization is also examined.
A Revision of the Phase Diagram of Overdoped BSCCO
NASA Astrophysics Data System (ADS)
Yang, Hongbo; Gu, Genda; Johnson, Peter; Claus, Helmut; Hinks, David
2014-03-01
A re-examination of the temperature dependence of the anti-nodal gap observed in the overdoped region of the phase diagram BSCCO by angle-resolved photoemission spectroscopy (ARPES) suggests that the transition temperature, at which the gap, closes was under-estimated previously. In this study both oxygen and calcium doping were used as a means of achieving overdoping with both methods yielding similar results. Higher experimental resolution and new ways of data analysis improve the accuracy of extracting superconducting gap value. The present studies result in a modification to the accepted phase diagram. The work at Brookhaven is supported in part by the U.S. DOE under Contract No. DE-AC02-98CH10886 and in part by the CES. The work at Argonne is partially supported by the same CES and by the U.S. DOE under Contract No. DE-AC02-06CH11357.
Size Dependent Phase Diagrams of Nickel-Carbon Nanoparticles.
Magnin, Y; Zappelli, A; Amara, H; Ducastelle, F; Bichara, C
2015-11-13
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nm (807 Ni atoms). A tight binding model for interatomic interactions drives the grand canonical Monte Carlo simulations used to locate solid, core shell and liquid stability domains, as a function of size, temperature, and carbon chemical potential or concentration. Melting is favored by carbon incorporation from the nanoparticle surface, resulting in a strong relative lowering of the eutectic temperature and a phase diagram topology different from the bulk one. This should lead to a better understanding of the nanotube growth mechanisms. PMID:26613451
Coadsorption phase diagram for CH4/CCl4 on graphite
NASA Astrophysics Data System (ADS)
Weber, William J.; Goodstein, David L.
2006-05-01
We present an extensive thermodynamic study of methane coadsorbed on graphite precoated with a saturated monolayer of carbon tetrachloride. A combination of heat capacity and volumetric equation of state data permit construction of the multilayer coadsorption phase diagram between 70 and 115K . Displacement of the preadsorbed CCl4 by CH4 occurs by a continuous process across the temperature range studied. While the continuous nature of the transition implies a single phase mixed film during displacement, the observation of a commensurability transition characteristic of CH4 on bare graphite suggests the emergence of order in the coadsorbed CH4 in the early stages of displacement. At low temperatures and multilayer coverages, the coadsorption phase diagram shows small but measurable differences from the pure CH4 data, indicating that the multilayer film formed after displacement is not identical to that of CH4 in the absence of CCl4 . At higher temperatures, a new first order phase transition is observed to correspond with the completion of displacement. One interpretation is that the phase boundary represents the melting of a nearly pure CH4 monolayer solid into a mixed liquid film phase, with the size of the melting point depression indicating a concentration of nearly 1% CCl4 in the liquid phase.
Global phase diagram of bilayer quantum Hall ferromagnets
NASA Astrophysics Data System (ADS)
Abolfath, M.; Radzihovsky, L.; MacDonald, A. H.
2002-06-01
We present a microscopic study of the interlayer spacing d versus in-plane magnetic field B|| phase diagram for bilayer quantum Hall (QH) pseudoferromagnets. In addition to the interlayer charge balanced commensurate and incommensurate states analyzed previously, we address the corresponding interlayer charge unbalanced ``canted'' QH states. We predict a large anomaly in the bilayer capacitance at the canting transition and the formation of dipole stripe domains with periods exceeding 1 micron in the canted state.
Lattice dynamics and phase diagram of aluminum at high temperatures
Kudasov, Yu. B. Surdin, O. M.; Korshunov, A. S.; Pavlov, V. N.; Frolova, N. V.; Kuzin, R. S.
2013-10-15
The dispersion of phonons in the fcc, hcp, and bcc phases of aluminum is calculated at ultrahigh pressures by the method of small displacements in a supercell. The stability of the phonon subsystem is studied. The thermodynamic characteristics are calculated in the quasi-harmonic approximation, and a phase diagram of aluminum is plotted. As compared to the Debye model, the use of a phonon spectrum calculated in the quasi-harmonic approximation significantly broadens the hcp phase field and strongly shifts the phase boundary between the fcc and bcc phases. The normal isentrope is calculated at megabar pressures. It is shown to intersect the fcc-hcp and hcp-bcc phase boundaries. The sound velocity along the normal isentrope is calculated. It is shown to have a nonmonotonic character.
High pressure phase diagram of MgO
NASA Astrophysics Data System (ADS)
French, Martin; Cebulla, Daniel; Redmer, Ronald
2015-06-01
In order to improve the understanding of the interior of super-Earths (planets in the range of 1-10 Earth masses) and other exoplanets, ab inito calculations for the planetary materials and the equation of state (EOS) and phase diagram of planetary materials are needed. A typical representative is MgO, which is an abundant material in the Earth's mantle and is also expected to be important for the mantle of exoplanets as well as for the rocky cores of gas giants such as Jupiter. Using ab initio molecular dynamic simulations, we have determined the phase diagram for MgO up to 20000 K and 1.5 TPa. In particular, the transition from the solid to the molten salt has been studied using diffusion analyses and pair distribution functions. The transition from the B1 to the B2 structure in solid MgO is determined by calculating the respective free enthalpies. The phase diagram of MgO is constructed based on accurate EOS data. We compare with results from (decaying) shock and ramp compression experiments and theoretical calculations for the B1-B2 and the liquid-solid transition line.
Phase diagram of KHF2 and non-equilibrium effects
NASA Technical Reports Server (NTRS)
Hobson, M. C.; Kellner, J. D.
1978-01-01
The equilibrium diagram for the KHF2-H2O system was constructed from cooling and heating curves for the compositions between 5 wt% and 40 wt% KHF2 and the results are shown. The phase diagrams shown is typical of that of a two component system with miscible liquid phases and whole solid phases consist of pure components. A eutectic point was found at approximately 15% KHF2 which remains completely liquid down to a temperature of -9.0 C. No hydrate formation was observed and no anomalous behavior such as the occurrence of solid transitions or metastable states was observed. The effect of rapid freezing on the equilibrium diagram did not appear, and cooling curves exhibited only one halt. Also, at rapid freezing rates, the supercooling of the solutions was smaller than those observed at the slow cooling rates. The existence of a eutectic composition and the slow rate of dissolution of the salt are used to interpret heat absorption behavior in practical applications of the KHF2-H2O system.
Wang, T.H.; Ciszek, T.F.; Reedy, R.; Asher, S.; King, D.
1996-05-01
The authors demonstrate that, by using the natural surface segregation phenomenon, Cu can be gettered to the surface from the bulk of silicon layers so that its concentrations in the liquid-phase-epitaxy (LPE) layers are much lower than its solubility at the layer growth temperature and the reported 10{sup 17} cm{sup {minus}3} degradation threshold for solar-cell performance. Secondary-ion mass spectroscopy (SIMS) analysis indicates that, within a micron-deep sub-surface region, Cu accumulates even in as-grown LPE samples. Slower cooling after growth to room temperature enhances this Cu enrichment. X-ray photoelectron spectroscopy (XPS) measurement shows as much as 3.2% Cu in a surface region of about 50 {Angstrom}. More surface-sensitive, ion-scattering spectroscopy (ISS) analysis further reveals about 7% of Cu at the top surface. These results translate to an areal gettering capacity of about 1.0 x 10{sup 16} cm{sup {minus}2}, which is higher than the available total-area density of Cu in the layer and substrate (3.6 x 10{sup 15} cm{sup {minus}2} for a uniform 1.2 x 10{sup 17}cm{sup {minus}3} Cu throughout the layer and substrate with a total thickness of 300 {mu}m).
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.
Thermodynamic and topological phase diagrams of correlated topological insulators
NASA Astrophysics Data System (ADS)
Zdulski, Damian; Byczuk, Krzysztof
2015-09-01
A definition of topological phases of density matrices is presented. The topological invariants in case of both noninteracting and interacting systems are extended to nonzero temperatures. The influence of electron interactions on topological insulators at finite temperatures is investigated. A correlated topological insulator is described by the Kane-Mele model, which is extended by the interaction term of the Falicov-Kimball type. Within the Hartree-Fock and the Hubbard I approximations, thermodynamic and topological phase diagrams are determined where the long-range order is included. The results show that correlation effects lead to a strong suppression of the existence of the nontrivial topological phase. In the homogeneous phase, we find a purely correlation driven phase transition into the topologically trivial Mott insulator.
A Ternary Phase Diagram for a Less Hazardous System
NASA Astrophysics Data System (ADS)
Udale, Barbara A.; Wells, John D.
1995-12-01
The ternary phase diagram for the partially miscible liquid system n-propanol-n-heptane-water can be determined readily in an undergraduate laboratory experiment. The coexistence curve is obtained from titration results. Tie lines are then estimated from the compositions of pairs of phases in equilibrium, the propanol concentrations being determined by gas chromatography. The reagents are less hazardous than those of the classic acetic acid-chloroform-water system, and the gas chromatographic analysis has more interest for students than the acid-base titrations of the older experiment.
Phase diagram and critical end point for strongly interacting quarks.
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.
Understanding the H -T phase diagram of the monoaxial helimagnet
NASA Astrophysics Data System (ADS)
Laliena, Victor; Campo, Javier; Kousaka, Yusuke
2016-09-01
Some unexpected features of the phase diagram of the monoaxial helimagnet in presence of an applied magnetic field perpendicular to the chiral axis are theoretically predicted. A rather general Hamiltonian with long-range Heisenberg exchange and Dzyaloshinskii-Moriya interactions is considered. The continuum limit simplifies the free energy, which contains only a few parameters which in principle are determined by the many parameters of the Hamiltonian, although in practice they may be tuned to fit the experiments. The phase diagram contains a chiral soliton lattice phase and a forced ferromagnetic phase separated by a line of phase transitions, which are of second order at low T and of first order in the vicinity of the zero-field ordering temperature, and are separated by a tricritical point. A highly nonlinear chiral soliton lattice, in which many harmonics contribute appreciably to the spatial modulation of the local magnetic moment, develops only below the tricritical temperature, and in this case, the scaling shows a logarithmic behavior similar to that at T =0 , which is a universal feature of the chiral soliton lattice. Below the tricritical temperature, the normalized soliton density curves are found to be independent of T , in agreement with the experimental results of magnetorresistance curves, while above the tricritical temperature they show a noticeable temperature dependence. The implications in the interpretation of experimental results of CrNb3S6 are discussed.
Ternary Phase Diagrams that Relate to the Plutonium Immobilization Ceramic
Ebbinghaus, B b; Krikorian, O H; Vance, E R; Stewart, M W
2001-01-01
The plutonium immobilization ceramic consists primarily of a pyrochlore titanate phase of the approximate composition Ca{sub 0.97}Hf{sub 0.17}Pu{sub 0.22}U{sub 0.39}Gd{sub 0.24} Ti{sub 2}O{sub 7}. In this study, a series of ternary phase diagrams was constructed to evaluate the relationship of various titanate phases (e.g., brannerite, zirconolite-2M, zirconolite-4M, and perovskite) to pyrochlore titanates, usually in the presence of excess TiO{sub 2} (rutile), and at temperatures in the vicinity of 1350 C. To facilitate the studies, U, Th, and Ce were used as surrogates for Pu in a number of the phase diagrams in addition to the use of Pu itself. The effects of impurity oxides, Al{sub 2}O{sub 3} and MgO, were also studied on pyrochlore (Gd{sub 2}Ti{sub 2}O{sub 7}) and zirconolite (CaHfTi{sub 2}O{sub 7}) mixtures. Either electron microprobe (at Lawrence Livermore National Laboratory) or quantitative SEM-EDS (at Australian Nuclear Science and Technology Organization) were used to evaluate the compositions of the phases.
Phase diagram and entanglement of two interacting topological Kitaev chains
NASA Astrophysics Data System (ADS)
Herviou, Loïc; Mora, Christophe; Le Hur, Karyn
2016-04-01
A superconducting wire described by a p -wave pairing and a Kitaev Hamiltonian exhibits Majorana fermions at its edges and is topologically protected by symmetry. We consider two Kitaev wires (chains) coupled by a Coulomb-type interaction and study the complete phase diagram using analytical and numerical techniques. A topological superconducting phase with four Majorana fermions occurs until moderate interactions between chains. For large interactions, both repulsive and attractive, by analogy with the Hubbard model, we identify Mott phases with Ising-type magnetic order. For repulsive interactions, the Ising antiferromagnetic order favors the occurrence of orbital currents spontaneously breaking time-reversal symmetry. By strongly varying the chemical potentials of the two chains, quantum phase transitions towards fully polarized (empty or full) fermionic chains occur. In the Kitaev model, the quantum critical point separating the topological superconducting phase and the polarized phase belongs to the universality class of the critical Ising model in two dimensions. When increasing the Coulomb interaction between chains, then we identify an additional phase corresponding to two critical Ising theories (or two chains of Majorana fermions). We confirm the existence of such a phase from exact mappings and from the concept of bipartite fluctuations. We show the existence of negative logarithmic corrections in the bipartite fluctuations, as a reminiscence of the quantum critical point in the Kitaev model. Other entanglement probes such as bipartite entropy and entanglement spectrum are also used to characterize the phase diagram. The limit of large interactions can be reached in an equivalent setup of ultracold atoms and Josephson junctions.
Phase diagram of the Dirac spectrum at nonzero chemical potential
Osborn, J. C.; Splittorff, K.; Verbaarschot, J. J. M.
2008-11-15
The Dirac spectrum of QCD with dynamical fermions at nonzero chemical potential is characterized by three regions: a region with a constant eigenvalue density, a region where the eigenvalue density shows oscillations that grow exponentially with the volume and the remainder of the complex plane where the eigenvalue density is zero. In this paper we derive the phase diagram of the Dirac spectrum from a chiral Lagrangian. We show that the constant eigenvalue density corresponds to a pion condensed phase while the strongly oscillating region is given by a kaon condensed phase. The normal phase with nonzero chiral condensate but vanishing Bose condensates coincides with the region of the complex plane where there are no eigenvalues.
Misfit strain phase diagrams of epitaxial PMN–PT films
Khakpash, N.; Khassaf, H.; Rossetti, G. A.; Alpay, S. P.
2015-02-23
Misfit strain–temperature phase diagrams of three compositions of (001) pseudocubic (1 − x)·Pb (Mg{sub l/3}Nb{sub 2/3})O{sub 3} − x·PbTiO{sub 3} (PMN–PT) thin films are computed using a phenomenological model. Two (x = 0.30, 0.42) are located near the morphotropic phase boundary (MPB) of bulk PMN–PT at room temperature (RT) and one (x = 0.70) is located far from the MPB. The results show that it is possible to stabilize an adaptive monoclinic phase over a wide range of misfit strains. At RT, the stability region of this phase is much larger for PMN–PT compared to barium strontium titanate and lead zirconate titanate films.
QCD Phase Diagram According to the Center Group
Delgado Mercado, Ydalia; Gattringer, Christof; Evertz, Hans Gerd
2011-06-03
We study an effective theory for QCD at finite temperature and density which contains the leading center symmetric and center symmetry breaking terms. The effective theory is studied in a flux representation where the complex phase problem is absent and the model becomes accessible to Monte Carlo techniques also at finite chemical potential. We simulate the system by using a generalized Prokof'ev-Svistunov worm algorithm and compare the results to a low temperature expansion. The phase diagram is determined as a function of temperature, chemical potential, and quark mass. The shape and quark mass dependence of the phase boundaries are as expected for QCD. The transition into the deconfined phase is smooth throughout, without any discontinuities or critical points.
Misfit strain phase diagrams of epitaxial PMN-PT films
NASA Astrophysics Data System (ADS)
Khakpash, N.; Khassaf, H.; Rossetti, G. A.; Alpay, S. P.
2015-02-01
Misfit strain-temperature phase diagrams of three compositions of (001) pseudocubic (1 - x).Pb (Mgl/3Nb2/3)O3 - x.PbTiO3 (PMN-PT) thin films are computed using a phenomenological model. Two (x = 0.30, 0.42) are located near the morphotropic phase boundary (MPB) of bulk PMN-PT at room temperature (RT) and one (x = 0.70) is located far from the MPB. The results show that it is possible to stabilize an adaptive monoclinic phase over a wide range of misfit strains. At RT, the stability region of this phase is much larger for PMN-PT compared to barium strontium titanate and lead zirconate titanate films.
Phase diagrams of scalemic mixtures: A Monte Carlo simulation study
NASA Astrophysics Data System (ADS)
Vlot, Margot J.; van Miltenburg, J. Cornelis; Oonk, Harry A. J.; van der Eerden, Jan P.
1997-12-01
In this paper, a simplified model was used to describe the interactions between the enantiomers in a scalemic mixture. Monte Carlo simulations were performed to determine several thermodynamic properties as a function of temperature and mole fraction of solid, liquid, and gas phase. Phase diagrams were constructed using a macroscopic thermodynamic program, PROPHASE. The model consists of spherical D and L molecules interacting via modified Lennard-Jones potentials (σDD=σLL, ɛDD=ɛLL, ɛDL=eɛDD, and σDL=sσDD.) The two heterochiral interaction parameters, e and s, were found to be sufficient to produce all types of phase diagrams that have been found for these systems experimentally. Conglomerates were found when the heterochiral interaction strength was smaller than the homochiral value, e<1. A different heterochiral interaction distance, s≠1, led to racemic compounds, with an ordered distribution of D and L molecules. The CsCl-structured compound was found to be stable for short DL interactions, s<1 (e=1), with an enantiotropic transition to a solid solution for s=0.96. Longer heterochiral distances, s>1, result in the formation of layered fcc compounds. The liquid regions in the phase diagram become larger for s≠1, caused by a strong decrease of the melting point for s<1 and s>1, in combination with only a small effect on the boiling point for s<1, and even an increase of the boiling point for s>1. Segregation into two different solid solutions, one with low mole fraction and the other one close to x=0.25, was obtained for these mixtures as well.
Phase diagram of two-dimensional hard ellipses.
Bautista-Carbajal, Gustavo; Odriozola, Gerardo
2014-05-28
We report the phase diagram of two-dimensional hard ellipses as obtained from replica exchange Monte Carlo simulations. The replica exchange is implemented by expanding the isobaric ensemble in pressure. The phase diagram shows four regions: isotropic, nematic, plastic, and solid (letting aside the hexatic phase at the isotropic-plastic two-step transition [E. P. Bernard and W. Krauth, Phys. Rev. Lett. 107, 155704 (2011)]). At low anisotropies, the isotropic fluid turns into a plastic phase which in turn yields a solid for increasing pressure (area fraction). Intermediate anisotropies lead to a single first order transition (isotropic-solid). Finally, large anisotropies yield an isotropic-nematic transition at low pressures and a high-pressure nematic-solid transition. We obtain continuous isotropic-nematic transitions. For the transitions involving quasi-long-range positional ordering, i.e., isotropic-plastic, isotropic-solid, and nematic-solid, we observe bimodal probability density functions. This supports first order transition scenarios.
Glass and liquid phase diagram of a polyamorphic monatomic system
NASA Astrophysics Data System (ADS)
Reisman, Shaina; Giovambattista, Nicolas
2013-02-01
We perform out-of-equilibrium molecular dynamics (MD) simulations of a monatomic system with Fermi-Jagla (FJ) pair potential interactions. This model system exhibits polyamorphism both in the liquid and glass state. The two liquids, low-density (LDL) and high-density liquid (HDL), are accessible in equilibrium MD simulations and can form two glasses, low-density (LDA) and high-density amorphous (HDA) solid, upon isobaric cooling. The FJ model exhibits many of the anomalous properties observed in water and other polyamorphic liquids and thus, it is an excellent model system to explore qualitatively the thermodynamic properties of such substances. The liquid phase behavior of the FJ model system has been previously characterized. In this work, we focus on the glass behavior of the FJ system. Specifically, we perform systematic isothermal compression and decompression simulations of LDA and HDA at different temperatures and determine "phase diagrams" for the glass state; these phase diagrams varying with the compression/decompression rate used. We obtain the LDA-to-HDA and HDA-to-LDA transition pressure loci, PLDA-HDA(T) and PHDA-LDA(T), respectively. In addition, the compression-induced amorphization line, at which the low-pressure crystal (LPC) transforms to HDA, PLPC-HDA(T), is determined. As originally proposed by Poole et al. [Phys. Rev. E 48, 4605 (1993)], 10.1103/PhysRevE.48.4605 simulations suggest that the PLDA-HDA(T) and PHDA-LDA(T) loci are extensions of the LDL-to-HDL and HDL-to-LDL spinodal lines into the glass domain. Interestingly, our simulations indicate that the PLPC-HDA(T) locus is an extension, into the glass domain, of the LPC metastability limit relative to the liquid. We discuss the effects of compression/decompression rates on the behavior of the PLDA-HDA(T), PHDA-LDA(T), PLPC-HDA(T) loci. The competition between glass polyamorphism and crystallization is also addressed. At our "fast rate," crystallization can be partially suppressed and the
Glass and liquid phase diagram of a polyamorphic monatomic system.
Reisman, Shaina; Giovambattista, Nicolas
2013-02-14
We perform out-of-equilibrium molecular dynamics (MD) simulations of a monatomic system with Fermi-Jagla (FJ) pair potential interactions. This model system exhibits polyamorphism both in the liquid and glass state. The two liquids, low-density (LDL) and high-density liquid (HDL), are accessible in equilibrium MD simulations and can form two glasses, low-density (LDA) and high-density amorphous (HDA) solid, upon isobaric cooling. The FJ model exhibits many of the anomalous properties observed in water and other polyamorphic liquids and thus, it is an excellent model system to explore qualitatively the thermodynamic properties of such substances. The liquid phase behavior of the FJ model system has been previously characterized. In this work, we focus on the glass behavior of the FJ system. Specifically, we perform systematic isothermal compression and decompression simulations of LDA and HDA at different temperatures and determine "phase diagrams" for the glass state; these phase diagrams varying with the compression/decompression rate used. We obtain the LDA-to-HDA and HDA-to-LDA transition pressure loci, P(LDA-HDA)(T) and P(HDA-LDA)(T), respectively. In addition, the compression-induced amorphization line, at which the low-pressure crystal (LPC) transforms to HDA, P(LPC-HDA)(T), is determined. As originally proposed by Poole et al. [Phys. Rev. E 48, 4605 (1993)] simulations suggest that the P(LDA-HDA)(T) and P(HDA-LDA)(T) loci are extensions of the LDL-to-HDL and HDL-to-LDL spinodal lines into the glass domain. Interestingly, our simulations indicate that the P(LPC-HDA)(T) locus is an extension, into the glass domain, of the LPC metastability limit relative to the liquid. We discuss the effects of compression/decompression rates on the behavior of the P(LDA-HDA)(T), P(HDA-LDA)(T), P(LPC-HDA)(T) loci. The competition between glass polyamorphism and crystallization is also addressed. At our "fast rate," crystallization can be partially suppressed and the glass
Surface phase diagram for Cr_2O_3(0001)
NASA Astrophysics Data System (ADS)
Wang, Xiao-Gang; Smith, John R.
2004-03-01
Surface phases of Cr_2O3 (0001) as a function of ambient oxygen pressure and temperature were computed by ab initio density-functional theory for a solid surface^1. The surface can be (1×1) or (√3×√3) Cr-terminated, (1×1) O-terminated, and (1×1) or (√3×√3) (O=Cr)-terminated. This is the first theory of the chromyl (O=Cr) termination. The terminations critically depend on the environment, i.e., on the temperature and on the ambient oxygen partial pressure. The first-principles phase diagram is compared with a substantial number of experimental observations of surface phases. 1. Xiao-Gang Wang and John R. Smith, Phys. Rev. B 68, 201402(R) (2003).
Edge states and phase diagram for graphene under polarized light
Wang, Yi -Xiang; Li, Fuxiang
2016-03-22
In this paper, we investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with several different topological phases, is presented in the parameter space spanned by the driving frequency and light strength. We find that the high-Chern number behavior is very common in the driven system. While the one-photon resonance can create the chiral edge states in the π-gap, the two-photon resonance will induce the counter-propagating edge modes in the zero-energy gap. When the driving light strength is strong, themore » number and even the chirality of the edge states may change in the π-gap. The robustness of the edge states to disorder potential is also examined. We close by discussing the feasibility of experimental proposals.« less
Edge states and phase diagram for graphene under polarized light
NASA Astrophysics Data System (ADS)
Wang, Yi-Xiang; Li, Fuxiang
2016-07-01
In this work, we investigate the topological phase transitions in graphene under the modulation of circularly polarized light, by analyzing the changes of edge states and its topological structures. A full phase diagram, with several different topological phases, is presented in the parameter space spanned by the driving frequency and light strength. We find that the high-Chern number behavior is very common in the driven system. While the one-photon resonance can create the chiral edge states in the π-gap, the two-photon resonance will induce the counter-propagating edge modes in the zero-energy gap. When the driving light strength is strong, the number and even the chirality of the edge states may change in the π-gap. The robustness of the edge states to disorder potential is also examined. We close by discussing the feasibility of experimental proposals.
Phase diagram of the Kane-Mele-Coulomb model
NASA Astrophysics Data System (ADS)
Hohenadler, M.; Parisen Toldin, F.; Herbut, I. F.; Assaad, F. F.
2014-08-01
We determine the phase diagram of the Kane-Mele model with a long-range Coulomb interaction using an exact quantum Monte Carlo method. Long-range interactions are expected to play a role in honeycomb materials because the vanishing density of states in the semimetallic weak-coupling phase suppresses screening. According to our results, the Kane-Mele-Coulomb model supports the same phases as the Kane-Mele-Hubbard model. The nonlocal part of the interaction promotes short-range sublattice charge fluctuations, which compete with antiferromagnetic order driven by the onsite repulsion. Consequently, the critical interaction for the magnetic transition is significantly larger than for the purely local Hubbard repulsion. Our numerical data are consistent with SU (2) Gross-Neveu universality for the semimetal to antiferromagnet transition, and with 3D XY universality for the quantum spin Hall to antiferromagnet transition.
Global phase diagram of bilayer quantum Hall ferromagnets
NASA Astrophysics Data System (ADS)
Abolfath, Ramin; Radzihovsky, Leo; MacDonald, Allan
2002-03-01
We present a microscopic study of the interlayer spacing d versus in-plane magnetic field B_allel phase diagram for bilayer quantum Hall (QH) pseudo-ferromagnets [1]. In addition to the interlayer charge balanced commensurate and incommensurate states studied previously [2], we nalyze microscopically the corresponding interlayer charge unbalanced canted QH states, predicted in Ref. [3]. We predict a large anomaly in the bilayer capacitance at the canting transition and the formation of dipole stripe domains with periods exceeding 1 micron in the canted state. [1] M. Abolfath et al. cond-mat/0110049. [2] Yang et al. PRL 72, 732 (1994). [3] Leo Radzihovsky PRL 87, 236802 (2001).
Antiferromagnetism and phase diagram in ammoniated alkali fulleride salts
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.
Temperature‑field phase diagram of extreme magnetoresistance
NASA Astrophysics Data System (ADS)
Fallah Tafti, Fazel; Gibson, Quinn; Kushwaha, Satya; Krizan, Jason W.; Haldolaarachchige, Neel; Cava, Robert Joseph
2016-06-01
The recent discovery of extreme magnetoresistance (XMR) in LaSb introduced lanthanum monopnictides as a new platform to study this effect in the absence of broken inversion symmetry or protected linear band crossing. In this work, we report XMR in LaBi. Through a comparative study of magnetotransport effects in LaBi and LaSb, we construct a temperature‑field phase diagram with triangular shape that illustrates how a magnetic field tunes the electronic behavior in these materials. We show that the triangular phase diagram can be generalized to other topological semimetals with different crystal structures and different chemical compositions. By comparing our experimental results to band structure calculations, we suggest that XMR in LaBi and LaSb originates from a combination of compensated electron‑hole pockets and a particular orbital texture on the electron pocket. Such orbital texture is likely to be a generic feature of various topological semimetals, giving rise to their small residual resistivity at zero field and subject to strong scattering induced by a magnetic field.
Invariants in the Yukawa system's thermodynamic phase diagram
Veldhorst, Arno A. Schrøder, Thomas B.; Dyre, Jeppe C.
2015-07-15
This paper shows that several known properties of the Yukawa system can be derived from the isomorph theory, which applies to any system that has strong correlations between its virial and potential-energy equilibrium fluctuations. Such “Roskilde-simple” systems have a simplified thermodynamic phase diagram deriving from the fact that they have curves (isomorphs) along which structure and dynamics in reduced units are invariant to a good approximation. We show that the Yukawa system has strong virial potential-energy correlations and identify its isomorphs by two different methods. One method, the so-called direct isomorph check, identifies isomorphs numerically from jumps of relatively small density changes (here 10%). The second method identifies isomorphs analytically from the pair potential. The curves obtained by the two methods are close to each other; these curves are confirmed to be isomorphs by demonstrating the invariance of the radial distribution function, the static structure factor, the mean-square displacement as a function of time, and the incoherent intermediate scattering function. Since the melting line is predicted to be an isomorph, the theory provides a derivation of a known approximate analytical expression for this line in the temperature-density phase diagram. The paper's results give the first demonstration that the isomorph theory can be applied to systems like dense colloidal suspensions and strongly coupled dusty plasmas.
Temperature-field phase diagram of extreme magnetoresistance.
Fallah Tafti, Fazel; Gibson, Quinn; Kushwaha, Satya; Krizan, Jason W; Haldolaarachchige, Neel; Cava, Robert Joseph
2016-06-21
The recent discovery of extreme magnetoresistance (XMR) in LaSb introduced lanthanum monopnictides as a new platform to study this effect in the absence of broken inversion symmetry or protected linear band crossing. In this work, we report XMR in LaBi. Through a comparative study of magnetotransport effects in LaBi and LaSb, we construct a temperature-field phase diagram with triangular shape that illustrates how a magnetic field tunes the electronic behavior in these materials. We show that the triangular phase diagram can be generalized to other topological semimetals with different crystal structures and different chemical compositions. By comparing our experimental results to band structure calculations, we suggest that XMR in LaBi and LaSb originates from a combination of compensated electron-hole pockets and a particular orbital texture on the electron pocket. Such orbital texture is likely to be a generic feature of various topological semimetals, giving rise to their small residual resistivity at zero field and subject to strong scattering induced by a magnetic field. PMID:27274081
The Iron-Iron Carbide Phase Diagram: A Practical Guide to Some Descriptive Solid State Chemistry.
ERIC Educational Resources Information Center
Long, Gary J.; Leighly, H. P., Jr.
1982-01-01
Discusses the solid state chemistry of iron and steel in terms of the iron-iron carbide phase diagram. Suggests that this is an excellent way of introducing the phase diagram (equilibrium diagram) to undergraduate students while at the same time introducing the descriptive solid state chemistry of iron and steel. (Author/JN)
The phase diagram and hardness of carbon nitrides
Dong, Huafeng; Oganov, Artem R.; Zhu, Qiang; Zhu, Qiang; Qian, Guang-Rui
2015-05-06
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C_{3}N_{4} structure (P6-bar m2) is dynamically unstable, and we find the lowest-energy structure based on s-triazine unit and s-heptazine unit.
The phase diagram and hardness of carbon nitrides
Dong, Huafeng; Oganov, Artem R.; Zhu, Qiang; Qian, Guang-Rui
2015-01-01
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C3N4 structure () is dynamically unstable, and we find the lowest-energy structure based on s-triazine unit and s-heptazine unit. PMID:25943072
The phase diagram and hardness of carbon nitrides
Dong, Huafeng; Oganov, Artem R.; Zhu, Qiang; Qian, Guang-Rui
2015-05-06
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0–300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C3N4 structure (P6-bar m2) is dynamically unstable, and we find the lowest-energy structuremore » based on s-triazine unit and s-heptazine unit.« less
Microstructure Evolution in Al-Cu-Fe Quasicrystalline Thin Films
NASA Astrophysics Data System (ADS)
Widjaja, Edy; Marks, Laurence
2003-03-01
Transmission Electron Microscopy (TEM) was performed to study the microstructure evolution in Al-Cu-Fe quasicrystalline thin films. Thin films were grown by magnetron sputtering on sodium chloride crystals which were subsequently dissolved in water to acquire free-standing films. Nanocrystalline films were found in the as-deposited sample. When annealed at 400oC the films changed to metastable crystalline phases that transformed into icosahedral phases upon further annealing at 500oC. TEM imaging combined with electron diffraction revealed various features associated with the phase evolution in the crystalline-quasicrystalline phase transformation. Some grains in the film functioned as sacrificial grains allowing others to grow into icosahedral phases. Elements near the boundary of the sacrificial grains diffused to form the icosahedral phases, resulting in fragments in the center of the grain. The oxide layer of the film was amorphous aluminum oxide that exhibited poor adhesion to the quasicrystalline films.
Experimental investigation of the Cd-Pr phase diagram.
Reichmann, Thomas L; Effenberger, Herta S; Ipser, Herbert
2014-01-01
The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard's rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values.
Experimental Investigation of the Cd-Pr Phase Diagram
Reichmann, Thomas L.; Effenberger, Herta S.; Ipser, Herbert
2014-01-01
The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard’s rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values. PMID:24718502
Experimental investigation of the Cd-Pr phase diagram.
Reichmann, Thomas L; Effenberger, Herta S; Ipser, Herbert
2014-01-01
The complete Cd-Pr equilibrium phase diagram was investigated with a combination of powder-XRD, SEM and DTA. All intermetallic compounds within this system, already reported in literature, could be confirmed: CdPr, Cd2Pr, Cd3Pr, Cd45Pr11, Cd58Pr13, Cd6Pr and Cd11Pr. The corresponding phase boundaries were determined at distinct temperatures. The homogeneity range of the high-temperature allotropic modification of Pr could be determined precisely and a limited solubility of 22.1 at.% Cd was derived. Additionally, single-crystal X-ray diffraction was employed to investigate structural details of Cd2Pr; it is isotypic to the AlB2-type structure with a z value of the Cd site of 0.5. DTA results of alloys located in the adjacent two-phase fields of Cd2Pr suggested a phase transformation between 893 and 930°C. For the phase Cd3Pr it was found that the lattice parameter a changes linearly with increasing Cd content, following Vegard's rule. The corresponding defect mechanism could be evaluated from structural data collected with single-crystal XRD. Introduction of a significant amount of vacancies on the Pr site and the reduction in symmetry of one Cd position (8c to 32f) resulted in a noticeable decrease of all R-values. PMID:24718502
Structural stability of the icosahedral AlCuFe quasicrystal under high-pressure and high-temperature
NASA Astrophysics Data System (ADS)
Takagi, S.; Kyono, A.; Nakamoto, Y.; Hirao, N.
2015-12-01
We report high-pressure and high-temperature in-situ X-ray diffraction study of icosahedral (i)-AlCuFe quasicrystal "icosahedrite" which is the first known naturally occurring quasicrystal mineral discovered in the Khatyrka meteorite. The i-AlCuFe quasicrystal was synthesized in laboratory from a powder mixture with an atomic ratio of Al : Cu : Fe = 65 : 20 : 15. The high-temperature and high-pressure X-ray diffraction experiments were performed using the laser-heated diamond anvil cell system installed at BL10XU, SPring-8, Japan. The i-AlCuFe showed a characteristic X-ray diffraction pattern of quasicrystal. With only compression, the diffraction patterns of the i-AlCuFe were continued until 75 GPa. At a pressure of 87 GPa two small new peaks occurred and then kept up to the maximum pressure of 104 GPa in the study. The results indicate that the pressure-induced structural phase transition of the i-AlCuFe occurs above 87 GPa, and the structure of the i-AlCuFe remains unchanged at least up to 75 GPa. Under simultaneously high pressure and high temperature, on the other hand, the i-AlCuFe was readily transformed to crystalline phase. It can be characterized by an irreversible transformation process. The structure of the i-AlCuFe is therefore more affected by thermal metamorphism than by pressure metamorphism. The present high-pressure and high-temperature experiments clearly revealed the thermal and pressure stability of the i-AlCuFe quasicrystal which may help to explain the formation of the naturally occurring quasicrystal in the solar system.
Extended phase diagram of the three-dimensional phase field crystal model.
Jaatinen, A; Ala-Nissila, T
2010-05-26
We determine the phase diagram of the phase field crystal model in three dimensions by using numerical free energy minimization methods. Previously published results, based on single mode approximations, have indicated that in addition to the uniform (liquid) phase, there would be regions of stability of body-centered cubic, hexagonal and stripe phases. We find that in addition to these, there are also regions of stability of face-centered cubic and hexagonal close packed structures in this model. PMID:21393705
Zero Temperature Phase Diagram of an Asymmetric Spin Ladder
NASA Astrophysics Data System (ADS)
Capriotti, Luca; Becca, Federico; Parola, Alberto; Sorella, Sandro
2003-03-01
Asymmetric spin-half ladders (ASL) have recently attracted much theoretical interest due to possible experimental realizations in delafossite cuprates such as YCuO_2.5 [1] and the unusual physical effects that the asymmetry in the leg exchanges could introduce both in the ground-state correlations and in the properties of the excitation spectrum. Using conformal field theory and Lanczos exact diagonalizations, we demonstrate that for small frustration these systems are in a Luttinger spin-fluid phase, with gapless excitations, and a finite spin-wave velocity. In the regime of strong frustration, instead, the ground state is spontaneously dimerized and the bond alternation reduces the triplet gap, leading to a slight enhancement of the critical point separating the Luttinger phase from the gapped one. An accurate determination of the phase boundary, is obtained numerically from the study of the excitation spectrum. Our study completely clarifies the much debated zero-temperature phase diagram of the ASL model. [2] [1] G. Van Tendeloo, O. Garlea, C. Darie, C. Bougerol-Chaillout, and P. Bordet, J. Solid State Chem. 156, 428 (2001). [2] L. Capriotti, F. Becca, S. Sorella, and A. Parola, Phys. Rev. Lett. 89, 149701 (2002); to be published.
Polyakov loop, diquarks, and the two-flavor phase diagram
Roessner, S.; Weise, W.; Ratti, C.
2007-02-01
An updated version of the PNJL model is used to study the thermodynamics of N{sub f}=2 quark flavors interacting through chiral four-point couplings and propagating in a homogeneous Polyakov loop background. Previous PNJL calculations are extended by introducing explicit diquark degrees of freedom and an improved effective potential for the Polyakov loop field. The mean field equations are treated under the aspect of accommodating group theoretical constraints and issues arising from the fermion sign problem. The input is fixed exclusively by selected pure-gauge lattice QCD results and by pion properties in vacuum. The resulting (T,{mu}) phase diagram is studied with special emphasis on the critical point, its dependence on the quark mass and on Polyakov loop dynamics. We present successful comparisons with lattice QCD thermodynamics expanded to finite chemical potential {mu}.
Phase diagram of hopping conduction mechanisms in polymer nanofiber network
Li, Jeng-Ting; Lu, Yu-Cheng; Jiang, Shiau-Bin; Zhong, Yuan-Liang; Yeh, Jui-Ming
2015-12-07
Network formation by nanofiber crosslinking is usually in polymer materials as application in organic semiconductor devices. Electron hopping transport mechanisms depend on polymer morphology in network. Conducting polymers morphology in a random network structure is modeled by a quasi-one-dimensional system coupled of chains or fibers. We observe the varying hopping conduction mechanisms in the polyaniline nanofibers of the random network structure. The average diameter d of the nanofibers is varied from approximately 10 to 100 nm. The different dominant hopping mechanisms including Efros-Shklovskii variable-range hopping (VRH), Mott VRH, and nearest-neighbor hopping are dependent on temperature range and d in crossover changes. The result of this study is first presented in a phase diagram of hopping conduction mechanisms based on the theories of the random network model. The hopping conduction mechanism is unlike in normal semiconductor materials.
Phase diagrams of orientational transitions in absorbing nematic liquid crystals
Zolot’ko, A. S. Ochkin, V. N.; Smayev, M. P.; Shvetsov, S. A.
2015-05-15
A theory of orientational transitions in nematic liquid crystals (NLCs), which employs the expansion of optical torques acting on the NLC director with respect to the rotation angle, has been developed for NLCs with additives of conformationally active compounds under the action of optical and low-frequency electric and magnetic fields. Phase diagrams of NLCs are constructed as a function of the intensity and polarization of the light field, the strength of low-frequency electric field, and a parameter that characterizes the feedback between the rotation of the NLC director and optical torque. Conditions for the occurrence of first- and second-order transitions are determined. The proposed theory agrees with available experimental data.
Phase Diagram and Electronic Structure of Praseodymium and Plutonium
NASA Astrophysics Data System (ADS)
Lanatà, Nicola; Yao, Yongxin; Wang, Cai-Zhuang; Ho, Kai-Ming; Kotliar, Gabriel
2015-01-01
We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4 f and 5 f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure—contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierls effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.
Phase diagram of hopping conduction mechanisms in polymer nanofiber network
NASA Astrophysics Data System (ADS)
Li, Jeng-Ting; Lu, Yu-Cheng; Jiang, Shiau-Bin; Zhong, Yuan-Liang; Yeh, Jui-Ming
2015-12-01
Network formation by nanofiber crosslinking is usually in polymer materials as application in organic semiconductor devices. Electron hopping transport mechanisms depend on polymer morphology in network. Conducting polymers morphology in a random network structure is modeled by a quasi-one-dimensional system coupled of chains or fibers. We observe the varying hopping conduction mechanisms in the polyaniline nanofibers of the random network structure. The average diameter d of the nanofibers is varied from approximately 10 to 100 nm. The different dominant hopping mechanisms including Efros-Shklovskii variable-range hopping (VRH), Mott VRH, and nearest-neighbor hopping are dependent on temperature range and d in crossover changes. The result of this study is first presented in a phase diagram of hopping conduction mechanisms based on the theories of the random network model. The hopping conduction mechanism is unlike in normal semiconductor materials.
Phase diagram and storage capacity of sequence processing neural networks
NASA Astrophysics Data System (ADS)
Düring, A.; Coolen, A. C. C.; Sherrington, D.
1998-10-01
We solve the dynamics of Hopfield-type neural networks which store sequences of patterns, close to saturation. The asymmetry of the interaction matrix in such models leads to violation of detailed balance, ruling out an equilibrium statistical mechanical analysis. Using generating functional methods we derive exact closed equations for dynamical order parameters, namely the sequence overlap and correlation and response functions, in the thermodynamic limit. We calculate the time translation invariant solutions of these equations, describing stationary limit cycles, which leads to a phase diagram. The effective retarded self-interaction usually appearing in symmetric models is here found to vanish, which causes a significantly enlarged storage capacity of 0305-4470/31/43/005/img6, compared with 0305-4470/31/43/005/img7 for Hopfield networks storing static patterns. Our results are tested against extensive computer simulations and excellent agreement is found.
NASA Astrophysics Data System (ADS)
Bogno, A.-A.; Khatibi, P. Delshad; Henein, H.; Gandin, Ch.-A.
2016-09-01
This paper reports on the quantification of primary dendritic and secondary eutectic nucleation undercoolings during rapid solidification of impulse atomized hypo-eutectic Al-Cu droplets. The procedure consists in determining the eutectic fraction of each investigated droplet from the fraction of intermetallic Al2Cu obtained by Rietveld refinement analysis of neutrons scattering data. The corresponding eutectic nucleation undercooling is then deduced from the metastable phase diagram of the alloy. The primary dendritic nucleation undercooling is subsequently determined using semi-empirical coarsening models of secondary dendrite arms. The two nucleation undercoolings are finally used as input variables to run a microsegregation model for binary alloys. The fractions of eutectic computed by the microsegregation model compare very favorably with the experimental results.
Metastable phase diagram: tool to quantified degree of undercooling
NASA Astrophysics Data System (ADS)
Faure, F.; Tissandier, L.
2012-12-01
The majority of volcanic rocks display textures that evidence disequilibrium features such as glasses or crystals with rapid growth morphologies. Disequilibrium textures are generally interpreted as resulting from high degrees of magma undercooling (-ΔT). By definition, -ΔT corresponds to the difference between the liquidus temperature and the actual temperature. However the liquidus temperature evolves during crystallization due to the continuous change in the chemical composition of the residual liquid. This has led to consideration of a nominal degree of undercooling (-ΔTn) in dynamic crystallization experiments performed in high disequilibrium conditions, i.e. with rapid cooling rates. The parameter -ΔTn is defined as the temperature difference between the liquidus temperature of the initial composition and the temperature at the end of the experiment (Kirkpatrick et al. 1981; Faure et al. 2003), however it is clearly an oversimplification when cooling rates are relatively slow and it does not correspond to the real degree of undercooling (-ΔTr). On the other hand, the use of phase diagrams to constrain the chemical compositions of these unequilibrated phases is futile as classical phase diagrams, i.e. equilibrium diagrams, never show the metastable prolongations. In order to overcome this problem, we propose a method based on magmatic inclusions for determining the metastable prolongations of liquidus surfaces below the solidus and we test this method with a simplified chemical CMAS system. Dynamic crystallization experiments were performed at atmospheric pressure and a low cooling rate (2°C/h). Experiments were quenched at various temperatures, above and below the theoretical solidus. Olivine is the liquidus phase and the mesostasis may exhibit a second phase corresponding to a metastable Al-rich pyroxene. Olivine crystal morphologies evolve from polyhedral to skeletal depending on the quenching temperature. Whatever this temperature, the chemical
Predicted phase diagram of boron-carbon-nitrogen
NASA Astrophysics Data System (ADS)
Zhang, Hantao; Yao, Sanxi; Widom, Michael
2016-04-01
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first-principles total energies supplemented with statistical mechanics to address finite temperatures. Thus we predict the solid-state phase diagram of boron-carbon-nitrogen (B-C-N). Owing to the large energy costs of substitution, we find that the mutual solubilities of the ultrahard materials diamond and cubic boron nitride are negligible, and the same for the quasi-two-dimensional materials graphite and hexagonal boron nitride. In contrast, we find a continuous range of solubility connecting boron carbide to boron subnitride at elevated temperatures. An electron-precise ternary compound B13CN consisting of B12 icosahedra with NBC chains is found to be stable at all temperatures up to melting. It exhibits an order-disorder transition in the orientation of NBC chains at approximately T =500 K. We also propose that the recently discovered binary B13N2 actually has composition B12.67N2 .
Determination of Phase Diagrams for Soluble and Membrane Protein Systems
Talreja, S.; Perry, S; Guha, S; Zukoski, C; Kenis, P
2010-01-01
Methods to efficiently determine the phase behavior of novel proteins have the potential to significantly benefit structural biology efforts. Here, we present protocols to determine both the solubility boundary and the supersolubility boundary for protein/precipitant systems using an evaporation-based crystallization platform. This strategy takes advantage of the well-defined rates of evaporation that occur in this platform to determine the state of the droplet at any point in time without relying on an equilibrium-based end point. The dynamic nature of this method efficiently traverses phase space along a known path, such that a solubility diagram can be mapped out for both soluble and membrane proteins while using a smaller amount of protein than what is typically used in optimization screens. Furthermore, a variation on this method can be used to decouple crystal nucleation and growth events, so fewer and larger crystals can be obtained within a given droplet. The latter protocol can be used to rescue a crystallization trial where showers of tiny crystals were observed. We validated both of the protocols to determine the phase behavior and the protocol to optimize crystal quality using the soluble proteins lysozyme and ribonuclease A as well as the membrane protein bacteriorhodopsin.
Equation of state and phase diagram of FeO
Fischer, Rebecca A.; Campbell, Andrew J.; Shofner, Gregory A.; Lord, Oliver T.; Dera, Przemyslaw; Prakapenka, Vitali B.
2012-04-11
Wuestite, Fe{sub 1-x}O, is an important component in the mineralogy of Earth's lower mantle and may also be a component in the core. Therefore the high pressure, high temperature behavior of FeO, including its phase diagram and equation of state, is essential knowledge for understanding the properties and evolution of Earth's deep interior. We performed X-ray diffraction measurements using a laser-heated diamond anvil cell to achieve simultaneous high pressures and temperatures. Wuestite was mixed with iron metal, which served as our pressure standard, under the assumption that negligible oxygen dissolved into the iron. Our data show a positive slope for the subsolidus phase boundary between the B1 and B8 structures, indicating that the B1 phase is stable at the P-T conditions of the lower mantle and core. We have determined the thermal equation of state of B1 FeO to 156 GPa and 3100 K, finding an isothermal bulk modulus K{sub 0} = 149.4 {+-} 1.0 GPa and its pressure derivative K'{sub 0} = 3.60 {+-} 0.4. This implies that 7.7 {+-} 1.1 wt.% oxygen is required in the outer core to match the seismologically-determined density, under the simplifying assumption of a purely Fe-O outer core.
Evaluation of the Current Status of the Combinatorial Approach for the Study of Phase Diagrams
Wong-Ng, W.
2012-01-01
This paper provides an evaluation of the effectiveness of using the high throughput combinatorial approach for preparing phase diagrams of thin film and bulk materials. Our evaluation is based primarily on examples of combinatorial phase diagrams that have been reported in the literature as well as based on our own laboratory experiments. Various factors that affect the construction of these phase diagrams are examined. Instrumentation and analytical approaches needed to improve data acquisition and data analysis are summarized. PMID:26900530
Phase diagram of the half-filled ionic Hubbard model
NASA Astrophysics Data System (ADS)
Bag, Soumen; Garg, Arti; Krishnamurthy, H. R.
2015-06-01
We study the phase diagram of the ionic Hubbard model (IHM) at half filling on a Bethe lattice of infinite connectivity using dynamical mean-field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The physics of the IHM is governed by the competition between the staggered ionic potential Δ and the on-site Hubbard U . We find that for a finite Δ and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold U =UA F via a first-order phase transition. For U smaller than UA F the system is a correlated band insulator. Both methods show a clear evidence for a quantum transition to a half-metal (HM) phase just after the AFM order is turned on, followed by the formation of an AFM insulator on further increasing U . We show that the results obtained within both methods have good qualitative and quantitative consistency in the intermediate-to-strong-coupling regime at zero temperature as well as at finite temperature. On increasing the temperature, the AFM order is lost via a first-order phase transition at a transition temperature TA F(U ,Δ ) [or, equivalently, on decreasing U below UA F(T ,Δ ) ], within both methods, for weak to intermediate values of U /t . In the strongly correlated regime, where the effective low-energy Hamiltonian is the Heisenberg model, IPT is unable to capture the thermal (Neel) transition from the AFM phase to the paramagnetic phase, but the CTQMC does. At a finite temperature T , DMFT +CTQMC shows a second phase transition (not seen within DMFT +IPT ) on increasing U beyond UA F. At UN>UA F , when the Neel temperature TN for the effective Heisenberg model becomes lower than T , the AFM order is lost via a second-order transition. For U ≫Δ , TN˜t2/U (1 -x2) , where x =2 Δ /U and thus TN increases with increase in Δ /U . In the three-dimensional parameter space of (U /t ,T /t ,andΔ /t ) , as T increases, the surface of first
Phase diagram of the Gaussian-core model.
Prestipino, Santi; Saija, Franz; Giaquinta, Paolo V
2005-05-01
We trace with high numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable qualitative description of the thermal behavior of interpenetrable globular polymers, is known to exhibit a polymorphic fcc-bcc transition at low densities and reentrant melting at high densities. Extensive Monte Carlo simulations, carried out in conjunction with accurate calculations of the solid free energies, lead to a thermodynamic scenario that is partially modified with respect to previous knowledge. In particular, we find that: (i) the fluid-bcc-fcc triple-point temperature is about one third of the maximum freezing temperature; (ii) upon isothermal compression, the model exhibits a fluid-bcc-fcc-bcc-fluid sequence of phases in a narrow range of temperatures just above the triple point. We discuss these results in relation to the behavior of star-polymer solutions and of other softly repulsive systems. PMID:16089510
Reinvestigation of the Cd–Gd phase diagram
Reichmann, Thomas L.; Ipser, Herbert
2014-01-01
The complete Cd–Gd equilibrium phase diagram was investigated by a combination of powder-XRD, SEM and DTA. All previously reported phases, i.e., CdGd, Cd2Gd, Cd3Gd, Cd45Gd11, Cd58Gd13, and Cd6Gd, could be confirmed. In addition, a new intermetallic compound with a stoichiometric composition corresponding to “Cd8Gd” was found to exist. It was obtained that “Cd8Gd” decomposes peritectically at 465 °C. Homogeneity ranges of all intermetallic compounds were determined at distinct temperatures. In addition, the maximum solubilities of Cd in the low- and high-temperature modifications of Gd were determined precisely as 4.6 and 22.6 at.%, respectively. All invariant reaction temperatures (with the exception of the formation of Cd58Gd13) as well as liquidus temperatures were determined, most probably, Cd58Gd13 is formed in a peritectoid reaction from Cd45Gd11 and Cd6Gd at a temperature below 700 °C. PMID:25544803
Phase diagram of the symbiotic two-species contact process
NASA Astrophysics Data System (ADS)
de Oliveira, Marcelo Martins; Dickman, Ronald
2014-09-01
We study the two-species symbiotic contact process, recently proposed by de Oliveira, Santos, and Dickman [Phys. Rev. E 86, 011121 (2012), 10.1103/PhysRevE.86.011121]. In this model, each site of a lattice may be vacant or host single individuals of species A and/or B. Individuals at sites with both species present interact in a symbiotic manner, having a reduced death rate μ <1. Otherwise, the dynamics follows the rules of the basic contact process, with individuals reproducing to vacant neighbor sites at rate λ and dying at a rate of unity. We determine the full phase diagram in the λ-μ plane in one and two dimensions by means of exact numerical quasistationary distributions, cluster approximations, and Monte Carlo simulations. We also study the effects of asymmetric creation rates and diffusion of individuals. In two dimensions, for sufficiently strong symbiosis (i.e., small μ), the absorbing-state phase transition becomes discontinuous for diffusion rates D within a certain range. We report preliminary results on the critical surface and tricritical line in the λ-μ-D space. Our results raise the possibility that strongly symbiotic associations of mobile species may be vulnerable to sudden extinction under increasingly adverse conditions.
Tertiary phase diagram of cellulose, ionic liquid and organic solvent
NASA Astrophysics Data System (ADS)
Zhang, Xin; Henderson, Doug; Tyagi, Madhusudan; Mao, Yimin; Briber, Robert M.; Wang, Howard
Cellulose is the most abundant natural polymer on earth, and widely used in products from clothing to paper. Fundamental understanding of molecular solutions of cellulose is the key to realize advanced technologies beyond cellulose fibers. It has been reported that certain ionic liquid/organic solvent mixtures dissolve cellulose. In this study, the tertiary phase diagram of microcrystalline cellulose, 1-Ethyl-3-methylimidazolium acetate (EMIMAc), and dimethylformamide (DMF) mixtures has been determined using optical cloud point method and small angle neutron scattering (SANS). Data indicate that a molar ratio of EMIMAc to cellulose repeating unit equal or greater than 3 is necessary but not sufficient in forming one-phase homogeneous solutions. A miscibility gap exists in the dilute regime, where a minimum of 5 mol% of EMIM Ac in DMF is needed to form homogenous solutions. SANS show that cellulose chains adopt Gaussian-like conformation in homogenous solutions. The solutions exhibit the characteristics of upper critical solution temperature. Clustering of cellulose chains occurs at low EMIMAc/DMF or EMIMAc/cellulose ratio, or at low temperatures. The mechanism of cellulose dissolution in tertiary mixture is discussed.
Phase diagrams and kinetics of solid-liquid phase transitions in crystalline polymer blends
NASA Astrophysics Data System (ADS)
Matkar, Rushikesh A.
A free energy functional has been formulated based on an order parameter approach to describe the competition between liquid-liquid phase separation and solid-liquid phase separation. In the free energy description, the assumption of complete solvent rejection from the crystalline phase that is inherent in the Flory diluent theory was removed as solvent has been found to reside in the crystalline phase in the form of intercalates. Using this approach, we have calculated various phase diagrams in binary blends of crystalline and amorphous polymers that show upper or lower critical solution temperature. Also, the discrepancy in the chi values obtained from different experimental methods reported in the literature for the polymer blend of poly(vinylidenefluoride) and poly(methylmethacrylate) has been discussed in the context of the present model. Experimental phase diagram for the polymer blend of poly(caprolactone) and polystyrene has also been calculated. Of particular importance is that the crystalline phase concentration as a function of temperature has been calculated using free energy minimization methods instead of assuming it to be pure. In the limit of complete immiscibility of the solvent in the crystalline phase, the Flory diluent theory is recovered. The model is extended to binary crystalline blends and the formation of eutectic, peritectic and azeotrope phase diagrams has been explained on the basis of departure from ideal solid solution behavior. Experimental eutectic phase diagram from literature of a binary blend of crystalline polymer poly(caprolactone) and trioxane were recalculated using the aforementioned approach. Furthermore, simulations on the spatio temporal dynamics of crystallization in blends of crystalline and amorphous polymers were carried out using the Ginzburg-Landau approach. These simulations have provided insight into the distribution of the amorphous polymer in the blends during the crystallization process. The simulated results
Liquid-vapor phase diagram of metals using EAM potential
NASA Astrophysics Data System (ADS)
Bhattacharya, Chandrani
2013-02-01
Pair-wise additive potentials are not adequate to describe the properties of metallic systems since many body effects are completely ignored in that approximation. In this regard, the embedded atom method is more appropriate because, in addition to the pair interaction, the total energy includes an embedding energy which is the energy required to add an impurity atom to the host electron fluid. Thus EAM takes into account the many body effects to some extent. We use the Cai and Ye's EAM potential to predict the liquid vapor phase diagram and critical constants of Aluminum and Copper within a perturbation theory approach. In this method, free energy of a fluid molecule, trapped in a cage formed by its nearest neighbors, is expanded about a hard sphere reference system. The first order correction term is calculated in terms of the zero temperature isotherm of the solid obtained using the EAM potential. Higher order correction terms are added to account for the deviation of the behavior of the real fluid from the reference hard sphere fluid.
Condensation phase diagrams for lipid-coated perfluorobutane microbubbles.
Mountford, Paul A; Sirsi, Shashank R; Borden, Mark A
2014-06-01
The goal of this study was to explore the thermodynamic conditions necessary to condense aqueous suspensions of lipid-coated gas-filled microbubbles into metastable liquid-filled nanodrops as well as the physicochemical mechanisms involved with this process. Individual perfluorobutane microbubbles and their lipid shells were observed as they were pressurized at 34.5 kPa s(-1) in a microscopic viewing chamber maintained at temperatures ranging from 5 to 75 °C. The microbubbles contracted under pressure, ultimately leading to either full dissolution or microbubble-to-nanodrop condensation. Temperature-pressure phase diagrams conveying condensation and stability transitions were constructed for microbubbles coated with saturated diacylphosphatidylcholine lipids of varying acyl chain length (C16 to C24). The onset of full dissolution was shifted to higher temperatures with the use of longer acyl chain lipids or supersaturated media. Longer chain lipid shells resisted both dissolution of the gas core and mechanical compression through a pronounced wrinkle-to-fold collapse transition. Interestingly, the lipid shell also provided a mechanical resistance to condensation, shifting the vapor-to-liquid transition to higher pressures than for bulk perfluorobutane. This result indicated that the lipid shell can provide a negative apparent surface tension under compression. Overall, the results of this study will aid in the design and formulation of vaporizable fluorocarbon nanodrops for various applications, such as diagnostic ultrasound imaging, targeted drug delivery, and thermal ablation. PMID:24824162
A phase diagram for fluid-driven sediment trasport
NASA Astrophysics Data System (ADS)
Clark, Abe
When a fluid flows laterally over a granular bed, grains may be transported with the flow. This process shapes much of the natural world. The boundary between states with and without grain motion has been studied for decades. However, this boundary is not well understood, since the process whereby grains are transported involves the coupling of several complex phenomena: turbulent fluid flow near a rough boundary, Darcy flow through the pore structure of the granular bed, the yield strength of granular beds comprised of frictional grains with irregular shape, and inertial effects of grains that become entrained in the flow. In order to clarify the essential physics that governs the onset of granular motion, we study this process computationally by including only the minimal features and then adding complexities one by one. We start with a simple numerical model that includes only gravity, grain-grain interactions that are repulsive and frictionless, and a purely horizontal viscous fluid flow. By varying the fluid flow rate and the effective viscosity, we find behavior that is qualitatively consistent with a large collection of experimental data known as the Shields curve. Thus, our results suggest that the main features of this curve result from a competition between grain inertia and viscous damping. We find this phase diagram to be qualitatively insensitive to secondary effects, such as friction, irregular grain shape, and restitution losses. Funded by U.S. Army Research Office under Grant No. W911NF-14-1-0005.
Phase Diagram and Electronic Structure of Praseodymium and Plutonium systems
NASA Astrophysics Data System (ADS)
Yao, Yong-Xin; Nicola, Lanata; Wang, Cai-Zhuang; Kotliar, Gabriel; Ho, Kai-Ming
2015-03-01
We apply a new implementation of LDA +Gutzwiller to calculate the zero-temperature phase diagram and electronic structure of Pr and Pu. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure -- contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierls effect and the Madelung interaction. However, the proper treatment of electron correlation effects is crucial to reach good agreement with experiment. A similar interplay between correlation effects and bands structure is also displayed in Pr, and might emerge in even greater generality. N.L. and G.K. supported by U.S. DOE BES under Grant No. DE-FG02- 99ER45761. Research at Ames Lab supported by the U.S. DOE, Office of BES, DMSE, Ames Laboratory is operated for the U.S. DOE by Iowa State University under Contract No. DE-AC02-07CH11358.
Global phase diagram of a doped Kitaev-Heisenberg model
Okamoto, Satoshi
2013-01-01
The global phase diagram of a doped Kitaev-Heisenberg model is studied using an $SU(2)$ slave-boson mean-field method. Near the Kitaev limit, $p$-wave superconducting states which break the time-reversal symmetry are stabilized as reported by You {\\it et al.} [Phys. Rev. B {\\bf 86}, 085145 (2012)] irrespective of the sign of the Kitaev interaction. By further doping, a $d$-wave superconducting state appears when the Kitaev interaction is antiferromagnetic, while another $p$-wave superconducting state appears when the Kitaev interaction is ferromagnetic. This $p$-wave superconducting state does not break the time-reversal symmetry as reported by Hyart {\\it et al.} [Phys. Rev. B {\\bf 85}, 140510 (2012)], and such a superconducting state also appears when the antiferromagnetic Kitaev interaction and the ferromagnetic Heisenberg interaction compete. This work, thus, demonstrates the clear difference between the antiferromagnetic Kitaev model and the ferromagnetic Kitaev model when carriers are doped while these models are equivalent in the undoped limit, and how novel superconducting states emerge when the Kitaev interaction and the Heisenberg interaction compete.
Induced smectic phases in phase diagrams of binary nematic liquid crystal mixtures.
Huang, Tsang-Min; McCreary, Kathleen; Garg, Shila; Kyu, Thein
2011-03-28
To elucidate induced smectic A and smectic B phases in binary nematic liquid crystal mixtures, a generalized thermodynamic model has been developed in the framework of a combined Flory-Huggins free energy for isotropic mixing, Maier-Saupe free energy for orientational ordering, McMillan free energy for smectic ordering, Chandrasekhar-Clark free energy for hexagonal ordering, and phase field free energy for crystal solidification. Although nematic constituents have no smectic phase, the complexation between these constituent liquid crystal molecules in their mixture resulted in a more stable ordered phase such as smectic A or B phases. Various phase transitions of crystal-smectic, smectic-nematic, and nematic-isotropic phases have been determined by minimizing the above combined free energies with respect to each order parameter of these mesophases. By changing the strengths of anisotropic interaction and hexagonal interaction parameters, the present model captures the induced smectic A or smectic B phases of the binary nematic mixtures. Of particular importance is the fact that the calculated phase diagrams show remarkable agreement with the experimental phase diagrams of binary nematic liquid crystal mixtures involving induced smectic A or induced smectic B phase.
Time Temperature-Precipitation Behavior in An Al-Cu-Li Alloy 2195
NASA Technical Reports Server (NTRS)
Chen, P. S.; Bhat, B. N.
1999-01-01
Al-Cu-Li alloy 2195, with its combination of good cryogenic properties, low density, and high modulus, has been selected by NASA to be the main structural alloy of the Super Light Weight Tank (SLWT) for the Space Shuttle. Alloy 2195 is strengthened by an aging treatment that precipitates a particular precipitate, labeled as T1(Al2CuLi). Other phases, such as GP zone, (theta)', (theta)", theta, (delta)', S' are also present in this alloy when artificially aged. Cryogenic strength and fracture toughness are critical to the -SLWT application, since the SLWT will house liquid oxygen and hydrogen. Motivation for the Time-Temperature-Precipitation (TTP) study at lower temperature (lower than 350 F) comes in part from a recent study by Chen, The study found that the cryogenic fracture toughness of alloy 2195 is greatly influenced by the phases present in the matrix and subgrain boundaries. Therefore, the understanding of TTP behavior can help develop a guideline to select appropriate heat treatment conditions for the desirable applications. The study of TTP behavior at higher temperature (400 to 1000 F) was prompted by the fact that the SLWT requires a welded construction. Heat conduction from the weld pool affects the microstructure in the heat-affected zone (HAZ), which leads to changes in the mechanical properties. Furthermore, the SLWT may need repair welding for more than one time and any additional thermal cycles will increase precipitate instability and promote phase transformation. As a result considerable changes in HAZ microstructure and mechanical properties are expected during the construction of the SLWT. Therefore, the TTP diagrams can serve to understand the thermal history of the alloy by analyzing the welded microstructure. In the case welding, the effects of thermal cycles on the microstructure and mechanical properties can be predicted with the aid of the TTP diagrams. The 2195 alloy (nominally Al + 4 pct Cu + 1 pct Li + 0.3 pct Ag + 0.3 pct Mg + 0
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…
Scaling analysis and application: Phase diagram of magnetic nanorings and elliptical nanoparticles
Zhang Wen; Singh, Rohit; Bray-Ali, Noah; Haas, Stephan
2008-04-01
The magnetic properties of single-domain nanoparticles with different geometric shapes, crystalline anisotropies, and lattice structures are investigated. A recently proposed scaling approach is shown to be universal and in agreement with dimensional analysis coupled with the assumption of incomplete self-similarity. It is used to obtain phase diagrams of magnetic nanoparticles featuring three competing configurations: in-plane ferromagnetism, out-of-plane ferromagnetism, and vortex formation. The influence of the vortex core on the scaling behavior and phase diagram is analyzed. Three-dimensional phase diagrams are obtained for cylindrical nanorings depending on their height and outer and inner radii. The triple points in these phase diagrams are shown to be in a linear relationship with the inner radius of the ring. Elliptically shaped magnetic nanoparticles are also studied. A new parametrization for double vortex configurations is proposed, and regions in the phase diagram where the double vortex is a stable ground state are identified.
A novel explanation of a low-profile mechanism for unsaturated polyester resins using phase diagrams
Suspene, L.; Fourquier, D.; Yang, Y.S. )
1990-04-01
A novel explanation for the mechanism of low profile additives in unsaturated polyester resins by using a concept of a phase diagram was proposed. According to the ternary phase diagrams for the systems of styrene-unsaturated polyester prepolymer-additives (e.g., polyvinyl acetate, polyurethane), the phenomenon of phase separation was explained. Furthermore, the final morphology of cured resins was correlated to the phase diagram. Microscopic observations showed the morphology was controlled by the phase separation. TEM results also clearly showed that the microvoids were formed in the low profile phase, separated from the resin phase, instead of being in the interfacial region as previously reported. It was concluded that a well controlled phase diagram can lead to a shrinkage-controlled low profile system.
Magnetic phase diagram of superantiferromagnetic TbCu2 nanoparticles
NASA Astrophysics Data System (ADS)
Echevarria-Bonet, C.; Rojas, D. P.; Espeso, J. I.; Rodríguez Fernández, J.; de la Fuente Rodríguez, M.; Fernández Barquín, L.; Rodríguez Fernández, L.; Gorria, P.; Blanco, J. A.; Fdez-Gubieda, M. L.; Bauer, E.; Damay, F.
2015-12-01
The structural state and static and dynamic magnetic properties of TbCu2 nanoparticles are reported to be produced by mechanical milling under inert atmosphere. The randomly dispersed nanoparticles as detected by TEM retain the bulk symmetry with an orthorhombic Imma lattice and Tb and Cu in the 4e and 8h positions, respectively. Rietveld refinements confirm that the milling produces a controlled reduction of particle sizes reaching ≃6 nm and an increase of the microstrain up to ≃0.6%. The electrical resistivity indicates a metallic behavior and the presence of a magnetic contribution to the electronic scattering which decreases with milling times. The dc-susceptibility shows a reduction of the Néel transition (from 49 K to 43 K) and a progressive increase of a peak (from 9 K to 15 K) in the zero-field-cooled magnetization with size reduction. The exchange anisotropy is very weak (a bias field of ≃30 Oe) and is due to the presence of a disordered (thin) shell coupled to the antiferromagnetic core. The dynamic susceptibility evidences a critical slowing down in the spin-disordered state for the lowest temperature peak associated with a spin glass-like freezing with a tendency of zv and β exponents to increase when the size becomes 6 nm (zv≃ 6.6 and β ≃ 0.85 ). A Rietveld analysis of the neutron diffraction patterns 1.8≤slant T≤slant 60 K, including the magnetic structure determination, reveals that there is a reduction of the expected moment (≃80%), which must be connected to the presence of the disordered particle shell. The core magnetic structure retains the bulk antiferromagnetic arrangement. The overall interpretation is based on a superantiferromagnetic behavior which at low temperatures coexists with a canting of surface moments and a mismatch of the antiferromagnetic sublattices of the nanoparticles. We propose a novel magnetic phase diagram where changes are provoked by a combination of the decrease of size and the increase of
Campo, V. L. Jr.; Capelle, K.
2005-12-15
We construct the complete U-{mu} phase diagram for harmonically confined ultracold fermionic atoms with repulsive and attractive interactions({mu} is the chemical potential and U the interaction strength). Our approach is based on density-functional theory, and employs analytical expressions for the kinetic and correlation energy functionals, permitting us to obtain closed expressions for all phase boundaries and characteristic lines of the phase diagram, both for repulsive and attractive interactions.
Analytical phase diagrams for colloids and non-adsorbing polymer.
Fleer, Gerard J; Tuinier, Remco
2008-11-01
introduce the size ratio q=delta/a, where the depletion thickness delta is no longer of order R. In the protein limit the binodal concentrations are above overlap. In such semidilute solutions delta approximately xi, where the De Gennes blob size (correlation length) xi scales as xi approximately phi(-gamma), with gamma=0.77 for good solvents and gamma=1 for a theta solvent. In this limit Pi=Pi(sd) approximately phi(3gamma). We now apply the following additional modifications: With these latter two modifications we obtain again a fully analytical model with simple equations for critical and triple points as a function of q(R). In the protein limit the binodal polymer concentrations scale as q(R)(1/gamma), and phase diagrams phiq(R)(-1/gamma) versus the colloid concentration eta become universal (i.e., independent of the size ratio q(R)). The predictions of this generalized free-volume theory (GFVT) are in excellent agreement with experiment and with computer simulations, not only for the colloid limit but also for the protein limit (and the crossover between these limits). The q(R)(1/gamma) scaling is accurately reproduced by both simulations and other theoretical models. The liquid window is the region between phi(c) (critical point) and phi(t) (triple point). In terms of the ratio phi(t)/phi(c) the liquid window extends from 1 in the cep (here phi(t)-phi(c)=0) to 2.2 in the protein limit. Hence, the liquid window is narrow: it covers at most a factor 2.2 in (external) polymer concentration. PMID:18783771
C.A.D. representation of ternary and quaternary phase diagrams
NASA Technical Reports Server (NTRS)
Delao, James D.
1986-01-01
This work is concerned with the utilization of C.A.D. solid-modeling software for the computer representation of three-dimensional phase diagrams. The work was undertaken in two parts. First, the C.A.D. software (I-DEAS, by Structural Dynamics Research Corp.) was integrated with a variety of auxiliary Fortran 77 and I-DEAS language programs which were written specifically for the purpose of phase diagram representation. The capabilities of the resulting suite of software for three-dimensional phase diagram representation were developed and illustrated by the construction, display and manipulation of solid-model phase diagrams for a hypothetical quaternary eutectic system. The results of this work are discussed in some detail in the attached publication ('Solid-modeling: a C.A.D. Alternative for Three-dimensional Phase Diagram Representation'). Such a technique is of general applicability, having utility in both research and education. Secondly, using the C.A.D. technique, data from the literature (gleaned from some 70 separate publications), which represent experimentally determined phase boundaries, were combined to form solid-model representations of the CMS2-M2S-S ternary space diagram and the CMS2-CAS2-M2S-S quaternary liquidus projection (where C=CaO, M=MgO, A=Al2O3, and S=SiO2). These diagrams were utilized in a concurrent study of solidification in the CMAS system.
A composite phase diagram of structure H hydrates using Schreinemakers' geometric approach
Mehta, A.P.; Makogon, T.Y.; Burruss, R.C.; Wendlandt, R.F.; Sloan, E.D.
1996-01-01
A composite phase diagram is presented for Structure H (sH) clathrate hydrates. In this work, we derived the reactions occurring among the various phases along each four-phase (Ice/Liquid water, liquid hydrocarbon, vapor, and hydrate) equilibrium line. A powerful method (though seldom used in chemical engineering) for multicomponent equilibria developed by Schreinemakers is applied to determine the relative location of all quadruple (four-phase) lines emanating from three quintuple (five-phase) points. Experimental evidence validating the approximate phase diagram is also provided. The use of Schreinemakers' rules for the development of the phase diagram is novel for hydrates, but these rules may be extended to resolve the phase space of other more complex systems commonly encountered in chemical engineering.
The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene.
Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin
2016-09-09
Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties.
The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene
Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin
2016-01-01
Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties. PMID:27609305
The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene.
Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin
2016-01-01
Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties. PMID:27609305
The non-equilibrium phase diagrams of flow-induced crystallization and melting of polyethylene
NASA Astrophysics Data System (ADS)
Wang, Zhen; Ju, Jianzhu; Yang, Junsheng; Ma, Zhe; Liu, Dong; Cui, Kunpeng; Yang, Haoran; Chang, Jiarui; Huang, Ningdong; Li, Liangbin
2016-09-01
Combining extensional rheology with in-situ synchrotron ultrafast x-ray scattering, we studied flow-induced phase behaviors of polyethylene (PE) in a wide temperature range up to 240 °C. Non-equilibrium phase diagrams of crystallization and melting under flow conditions are constructed in stress-temperature space, composing of melt, non-crystalline δ, hexagonal and orthorhombic phases. The non-crystalline δ phase is demonstrated to be either a metastable transient pre-order for crystallization or a thermodynamically stable phase. Based on the non-equilibrium phase diagrams, nearly all observations in flow-induced crystallization (FIC) of PE can be well understood. The interplay of thermodynamic stabilities and kinetic competitions of the four phases creates rich kinetic pathways for FIC and diverse final structures. The non-equilibrium flow phase diagrams provide a detailed roadmap for precisely processing of PE with designed structures and properties.
Selle, J E
1992-06-26
Attempts were made to apply the Kaufman method of calculating binary phase diagrams to the calculation of binary phase diagrams between the rare earths, actinides, and the refractory transition metals. Difficulties were encountered in applying the method to the rare earths and actinides, and modifications were necessary to provide accurate representation of known diagrams. To calculate the interaction parameters for rare earth-rare earth diagrams, it was necessary to use the atomic volumes for each of the phases: liquid, body-centered cubic, hexagonal close-packed, and face-centered cubic. Determination of the atomic volumes of each of these phases for each element is discussed in detail. In some cases, empirical means were necessary. Results are presented on the calculation of rare earth-rare earth, rare earth-actinide, and actinide-actinide diagrams. For rare earth-refractory transition metal diagrams and actinide-refractory transition metal diagrams, empirical means were required to develop values for the enthalpy of vaporization for rare earth elements and values for the constant (C) required when intermediate phases are present. Results of using the values determined for each element are presented.
ERIC Educational Resources Information Center
Xu, Xinhua; Wang, Xiaogang; Wu, Meifen
2014-01-01
The determination of the solid-liquid phase diagram of a binary system is always used as an experiment in the undergraduate physical chemistry laboratory courses. However, most phase diagrams investigated in the lab are simple eutectic ones, despite the fact that complex binary solid-liquid phase diagrams are more common. In this article, the…
Stagno, Vincenzo; Bindi, Luca; Shibazaki, Yuki; Tange, Yoshinori; Higo, Yuji; Mao, H-K; Steinhardt, Paul J; Fei, Yingwei
2014-01-01
The first natural-occurring quasicrystal, icosahedrite, was recently discovered in the Khatyrka meteorite, a new CV3 carbonaceous chondrite. Its finding raised fundamental questions regarding the effects of pressure and temperature on the kinetic and thermodynamic stability of the quasicrystal structure relative to possible isochemical crystalline or amorphous phases. Although several studies showed the stability at ambient temperature of synthetic icosahedral AlCuFe up to ~35 GPa, the simultaneous effect of temperature and pressure relevant for the formation of icosahedrite has been never investigated so far. Here we present in situ synchrotron X-ray diffraction experiments on synthetic icosahedral AlCuFe using multianvil device to explore possible temperature-induced phase transformations at pressures of 5 GPa and temperature up to 1773 K. Results show the structural stability of i-AlCuFe phase with a negligible effect of pressure on the volumetric thermal expansion properties. In addition, the structural analysis of the recovered sample excludes the transformation of AlCuFe quasicrystalline phase to possible approximant phases, which is in contrast with previous predictions at ambient pressure. Results from this study extend our knowledge on the stability of icosahedral AlCuFe at higher temperature and pressure than previously examined, and provide a new constraint on the stability of icosahedrite. PMID:25070248
Water Mediated Interactions and the Protein Folding Phase Diagram in the Temperature-Pressure Plane.
Sirovetz, Brian J; Schafer, Nicholas P; Wolynes, Peter G
2015-08-27
The temperature-pressure behavior of two proteins, ubiquitin and λ-repressor, is explored using a realistically coarse-grained physicochemical model, the associative memory, water mediated, structure and energy model (AWSEM). The phase diagram across the temperature-pressure plane is obtained by perturbing the water mediated interactions in the Hamiltonian systematically. The phase diagrams calculated with direct simulations along with an extended bridge sampling estimator show the main features found experimentally, including both cold- and pressure-denaturation. The denatured ensembles in different parts of the phase diagram are characterized and found to be structurally distinct. The protein energy landscape is found to be funneled throughout the phase diagram, but modest changes in the entropy and free energy of the water are found to drive both cold and pressure induced denaturation. PMID:26102155
el-Banna, H M
1978-08-01
The phase diagram of an aspirin-acetaminophen-urea system was constructed. The data obtained by the thermomicroscopic method showed that the binary systems of aspirin-acetaminophen, aspirin-urea, and acetaminophen-urea are simple eutectic mixtures with negligible formation of solid solutions or molecular compounds. The equilateral triangular phase diagram of the ternary system revealed that it forms, upon solidification, solid dispersions of the mechanical mixture type. The ternary eutectic corresponded to a composition of 60% aspirin, 20% acetaminophen, and 20% urea at 72 degrees. The method of calculating the composition finally solidified melts, lying within any area of the phase diagram, is presented. Use of the phase diagram in selecting the optimum ratio of components to enhance dissolution rates of these drugs may be possible. PMID:671247
Han, Xu; Liu, Yang; Critser, John K.
2010-01-01
Characterization of the thermodynamic properties of multi-solute aqueous solutions is of critical importance for biological and biochemical research. For example, the phase diagrams of aqueous systems, containing salts, saccharides, and plasma membrane permeating solutes, are indispensible in the field of cryobiology and pharmacology. However, only a few ternary phase diagrams are currently available for these systems. In this study, an auto-sampler differential scanning calorimeter (DSC) was used to determine the quaternary phase diagram of the water-ethylene glycol-sucrose-NaCl system. To improve the accuracy of melting point measurement, a “mass redemption” method was also applied for the DSC technique. Base on the analyses of these experimental data, a comparison was made between the two practical approaches to generate phase diagrams of multi-solute solutions from those of single-solute solutions: the summation of cubic polynomial melting point equations versus the use of osmotic virial equations with cross coefficients. The calculated values of the model standard deviations suggested that both methods are satisfactory for characterizing this quaternary system. PMID:20447385
Synthesis of porous Cu from Al-Cu-Co decagonal quasicrystalline alloys
NASA Astrophysics Data System (ADS)
Kalai Vani, V.; Kwon, O. J.; Hong, S. M.; Fleury, E.
2011-07-01
The formation of a porous Cu structure from cast Al-Cu-Co decagonal quasicrystalline alloys has been studied using a selective corrosion technique. Two alkaline solutions were selected based on the electrochemical properties of the constituent elements. Selective corrosion of Al and Co was achieved by chemical immersion of the cast Al-Cu-Co alloy in both 5 M NaOH and 0.5 M Na2CO3 solutions; values for BET surface-to-weight ratio of up to 30 m2/g could be reached. Microstructural analyses indicated that the architecture of the resulting porous structures was composed of a needle-type phase, remaining from the decagonal phase, in addition to Cu and Cu-Co phases.
Phase diagram of nuclear 'pasta' and its uncertainties in supernova cores
Sonoda, Hidetaka; Watanabe, Gentaro; Sato, Katsuhiko; Yasuoka, Kenji; Ebisuzaki, Toshikazu
2008-03-15
We examine the model dependence of the phase diagram of inhomogeneous nulcear matter in supernova cores using the quantum molecular dynamics (QMD). Inhomogeneous matter includes crystallized matter with nonspherical nuclei--''pasta'' phases--and the liquid-gas phase-separating nuclear matter. Major differences between the phase diagrams of the QMD models can be explained by the energy of pure neutron matter at low densities and the saturation density of asymmetric nuclear matter. We show the density dependence of the symmetry energy is also useful to understand uncertainties of the phase diagram. We point out that, for typical nuclear models, the mass fraction of the pasta phases in the later stage of the collapsing cores is higher than 10-20%.
Pressure-temperature phase diagram for a tin modified lead zirconate titanate ceramic.
Grubbs, Robert K.; DiAntonio, Christopher Brian; Yang, Pin; Roesler, Alexander William; Montgomery, Stephen Tedford; Moore, Roger Howard
2010-06-01
Structural phase transformations between ferroelectric (FE), antiferroelectric (AFE), and paraelectric (FE) phases are frequently observed in the zirconia-rich phase region on the lead zirconate-titanate (PZT) phase diagram. Since the free energy difference among these phases is small, phase transformation can be easily induced by temperature, pressure and electric field. These induced transformation characteristics have been used for many practical applications. This study focuses on a hydrostatic pressure induced FE-to-AFE phase transformation in a tin modified PZT ceramic (PSZT). The relative phase stability between FE and AFE phases is determined by the dielectric permittivity measurement as a function of temperature from -60 C to 125 C. A pressure-temperature phase diagram for the PSZT system will be presented.
Effects of aspect ratio on the phase diagram of spheroidal particles
NASA Astrophysics Data System (ADS)
Kutlu, Songul; Haaga, Jason; Rickman, Jeffrey; Gunton, James
Ellipsoidal particles occur in both colloidal and protein science. Models of protein phase transitions based on interacting spheroidal particles can often be more realistic than those based on spherical molecules. One of the interesting questions is how the aspect ratio of spheroidal particles affects the phase diagram. Some results have been obtained in an earlier study by Odriozola (J. Chem. Phys. 136:134505 (2012)). In this poster we present results for the phase diagram of hard spheroids interacting via a quasi-square-well potential, for different aspect ratios. These results are obtained from Monte Carlo simulations using the replica exchange method. We find that the phase diagram, including the crystal phase transition, is sensitive to the choice of aspect ratio. G. Harold and Leila Y. Mathers Foundation.
Phase diagram of softly repulsive systems: the Gaussian and inverse-power-law potentials.
Prestipino, Santi; Saija, Franz; Giaquinta, Paolo V
2005-10-01
We redraw, using state-of-the-art methods for free-energy calculations, the phase diagrams of two reference models for the liquid state: the Gaussian and inverse-power-law repulsive potentials. Notwithstanding the different behaviors of the two potentials for vanishing interparticle distances, their thermodynamic properties are similar in a range of densities and temperatures, being ruled by the competition between the body-centered-cubic (bcc) and face-centered-cubic (fcc) crystalline structures and the fluid phase. We confirm the existence of a reentrant bcc phase in the phase diagram of the Gaussian-core model, just above the triple point. We also trace the bcc-fcc coexistence line of the inverse-power-law model as a function of the power exponent n and relate the common features in the phase diagrams of such systems to the softness degree of the interaction. PMID:16238377
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
NASA Astrophysics Data System (ADS)
Azadi, Sam; Cohen, R. E.
2016-08-01
We studied the low-pressure (0-10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P21/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P21/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.
Phase diagrams of diblock copolymers in electric fields: a self-consistent field theory study.
Wu, Ji; Wang, Xianghong; Ji, Yongyun; He, Linli; Li, Shiben
2016-04-21
We investigated the phase diagrams of diblock copolymers in external electrostatic fields by using real-space self-consistent field theory. The lamella, cylinder, sphere, and ellipsoid structures were observed and analyzed by their segment distributions, which were arranged to two types of phase diagrams to examine the phase behavior in weak and strong electric fields. One type was constructed on the basis of Flory-Huggins interaction parameter and volume fraction. We identified an ellipsoid structure with a body-centered cuboid arrangement as a stable phase and discussed the shift of phase boundaries in the electric fields. The other type of phase diagrams was established on the basis of the dielectric constants of two blocks in the electric fields. We then determined the regions of ellipsoid phase in the phase diagrams to examine the influence of dielectric constants on the phase transition between ellipsoidal and hexagonally packed cylinder phases. A general agreement was obtained by comparing our results with those described in previous experimental and theoretical studies. PMID:27020849
Cold hydrogen EOS/phase diagram from DAC experiments to 300 GPa
NASA Astrophysics Data System (ADS)
Eremets, Mikhail
2013-06-01
Two new phases of hydrogen have been discovered at room temperature: phase IV above 220 GPa and phase V above 280 GPa. In the present work we studied these phases in a wide temperature range with the aid of Raman, infrared absorption, and electrical measurements at pressures up to 340 GPa. Also, we revised the I-III phase boundary and thus have built a new phase diagram of hydrogen. In particular, we established a new triple point at the phase diagram at 208 GPa and T = 308 K. Our new data further support the previous work that hydrogen is semiconductor in phase IV and most likely semimetal in phase V. M. I. Eremets, I. A. Troyan, A. Drozdov, Ph. Lerch, P. Naumov, Paul Scherrer, Institute, CH 5232 VILLIGEN-PSI, Switzerland.
The phase diagram of high-pressure superionic ice
Sun, Jiming; Clark, Bryan K.; Torquato, Salvatore; Car, Roberto
2015-01-01
Superionic ice is a special group of ice phases at high temperature and pressure, which may exist in ice-rich planets and exoplanets. In superionic ice liquid hydrogen coexists with a crystalline oxygen sublattice. At high pressures, the properties of superionic ice are largely unknown. Here we report evidence that from 280 GPa to 1.3 TPa, there are several competing phases within the close-packed oxygen sublattice. At even higher pressure, the close-packed structure of the oxygen sublattice becomes unstable to a new unusual superionic phase in which the oxygen sublattice takes the P21/c symmetry. We also discover that higher pressure phases have lower transition temperatures. The diffusive hydrogen in the P21/c superionic phase shows strong anisotropic behaviour and forms a quasi-two-dimensional liquid. The ionic conductivity changes abruptly in the solid to close-packed superionic phase transition, but continuously in the solid to P21/c superionic phase transition. PMID:26315260
Characterization of Al-Cu-Mg-Ag Alloy RX226-T8 Plate
NASA Technical Reports Server (NTRS)
Lach, Cynthia L.; Domack, Marcia S.
2003-01-01
Aluminum-copper-magnesium-silver (Al-Cu-Mg-Ag) alloys that were developed for thermal stability also offer attractive ambient temperature strength-toughness combinations, and therefore, can be considered for a broad range of airframe structural applications. The current study evaluated Al-Cu-Mg-Ag alloy RX226-T8 in plate gages and compared performance with sheet gage alloys of similar composition. Uniaxial tensile properties, plane strain initiation fracture toughness, and plane stress tearing resistance of RX226-T8 were examined at ambient temperature as a function of orientation and thickness location in the plate. Properties were measured near the surface and at the mid-plane of the plate. Tensile strengths were essentially isotropic, with variations in yield and ultimate tensile strengths of less than 2% as a function of orientation and through-thickness location. However, ductility varied by more than 15% with orientation. Fracture toughness was generally higher at the mid-plane and greater for the L-T orientation, although the differences were small near the surface of the plate. Metallurgical analysis indicated that the microstructure was primarily recrystallized with weak texture and was uniform through the plate with the exception of a fine-grained layer near the surface of the plate. Scanning electron microscope analysis revealed Al-Cu-Mg second phase particles which varied in composition and were primarily located on grain boundaries parallel to the rolling direction. Fractography of toughness specimens for both plate locations and orientations revealed that fracture occurred predominantly by transgranular microvoid coalescence. Introduction High-strength, low-density Al-Cu-Mg-Ag alloys were initially developed to replace conventional 2000 (Al-Cu-Mg) and 7000 (Al-Zn-Cu-Mg) series aluminum alloys for aircraft structural applications [1]. During the High Speed Civil Transport (HSCT) program, improvements in thermal stability were demonstrated for candidate
Phase diagrams for the adsorption of monomers with non-additive interactions
NASA Astrophysics Data System (ADS)
Pinto, O. A.; Ramirez-Pastor, A. J.; Nieto, F.
2016-09-01
In several experimental systems phase diagrams coverage-temperature show a strong asymmetry. This behavior can be reproduced by including non-additive lateral interactions. In this work a Monte Carlo study on the canonical assembly of the criticality of monomer adsorption with non-additive interactions is presented. Traditional pairwise energies were replaced by other more general ones where the lateral interaction between two ad-atoms depends on the coverage at first sphere of coordination. This kind of energies includes multibody interactions like three-body interactions and four-body interactions, etc. These energies induce the formation of several non-additive ordered structures. Finite size scaling method was used to classify the order of phase transition of each non-additive phase. On the other hand, the corresponding phase diagrams are formed naturally, in which case the diagrams show strong asymmetries.
Phase diagram of a rotating Bose-Einstein condensate with anharmonic confinement
Jackson, A.D.; Kavoulakis, G.M.; Lundh, E.
2004-05-01
We examine the phase diagram of an effectively repulsive Bose-Einstein condensate of atoms that rotates in a quadratic-plus-quartic potential. With use of a variational method we identify the three possible phases of the system as a function of the rotational frequency of the trap and of the coupling constant. The derived phase diagram is shown to be universal and partly exact in the limit of weak interactions and small anharmonicity. The variational results are found to be consistent with numerical solutions of the Gross-Pitaevskii equation.
NASA Technical Reports Server (NTRS)
Browning, R.
1984-01-01
By ratioing multiple Auger intensities and plotting a two-dimensional occupational scatter diagram while digitally scanning across an area, the number and elemental association of surface phases can be determined. This can prove a useful tool in scanning Auger microscopic analysis of complex materials. The technique is illustrated by results from an anomalous region on the reaction zone of a SiC/Ti-6Al-4V metal matrix composite material. The anomalous region is shown to be a single phase associated with sulphur and phosphorus impurities. Imaging of a selected phase from the ratioed scatter diagram is possible and may be a useful technique for presenting multiple scanning Auger images.
A Simple Experiment for Demonstration of Phase Diagram of Carbon Dioxide.
ERIC Educational Resources Information Center
Lieu, Van T.
1996-01-01
Explains an experiment that can be used to help students visualize the phase changes of carbon dioxide. The equipment consists of tweezers and a small plastic syringe. Dry ice is also required. Results are discussed and the phase diagram for carbon dioxide is provided. (DDR)
Phase diagram of power law and Lennard-Jones systems: Crystal phases
Travesset, Alex
2014-10-28
An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed.
Phase diagram of power law and Lennard-Jones systems: crystal phases.
Travesset, Alex
2014-10-28
An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed. PMID:25362319
QCD Phase Diagram at Finite Baryon and Isospin Chemical Potentials
Sasaki, T.; Sakai, Y.; Yahiro, M.; Kouno, H.
2011-10-21
The phase structure of two-flavor QCD is explored for finite temperature T and finite baryon- and isospin-chemical potentials, {mu}{sub B} and {mu}{sub I}, by using the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model. The PNJL model with the scalar-type eight-quark interaction can reproduce lattice QCD data in the {mu}{sub I}-T plane at {mu}{sub B} = 0. In the {mu}{sub I}-{mu}{sub B}-T space, the critical endpoint of the chiral phase transition in the {mu}{sub B}-T plane at {mu}{sub I} = 0 moves to the tricritical point of the pion-superfluidity phase transition in the {mu}{sub I}-T plane at {mu}{sub B} = 0 as {mu}{sub I} increases.
Phase diagram of quantum critical system via local convertibility of ground state
Liu, Si-Yuan; Quan, Quan; Chen, Jin-Jun; Zhang, Yu-Ran; Yang, Wen-Li; Fan, Heng
2016-01-01
We investigate the relationship between two kinds of ground-state local convertibility and quantum phase transitions in XY model. The local operations and classical communications (LOCC) convertibility is examined by the majorization relations and the entanglement-assisted local operations and classical communications (ELOCC) via Rényi entropy interception. In the phase diagram of XY model, LOCC convertibility and ELOCC convertibility of ground-states are presented and compared. It is shown that different phases in the phase diagram of XY model can have different LOCC or ELOCC convertibility, which can be used to detect the quantum phase transition. This study will enlighten extensive studies of quantum phase transitions from the perspective of local convertibility, e.g., finite-temperature phase transitions and other quantum many-body models. PMID:27381284
Phase diagram of quantum critical system via local convertibility of ground state.
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.
NASA Technical Reports Server (NTRS)
Herring, R. A.; Gayle, Frank W.; Pickens, Joseph R.
1991-01-01
Weldalite (trademark) 049 is an Al-Cu-Li-Ag-Mg alloy that is strengthened in artificially aged tempers primarily by very thin plate-like precipitates lying on the set of (111) matrix planes. This precipitate might be expected to be the T(sub 1) phase, Al2CuLi, which has been observed in Al-Cu-Li alloys. However, in several ways this precipitate is similar to the omega phase which also appears as the set of (111) planes plates and is found in Al-Cu-Ag-Mg alloys. The study was undertaken to identify the set of (111) planes precipitate or precipitates in Weldalite (trademark) 049 in the T8 (stretched and artificially aged) temper, and to determine whether T(sub 1), omega, or some other phase is primarily responsible for the high strength (i.e., 700 MPa tensile strength) in this Al-Cu-Li-Ag-Mg alloy.
The phase diagram of a directed polymer in random media with p-spin ferromagnetic interactions
NASA Astrophysics Data System (ADS)
Wedagedera, J. R.
2011-01-01
We consider a directed polymer model with an additive p-spin (p>2) ferromagnetic term in the Hamiltonian. We give a rigorous proof for the specific free energy and derive the phase diagram. This model was proposed previously, and a detailed proof was given in the case p = 2, while the main result was only stated for p > 2. We give a detailed proof of the main result and show the behavior of the model as p → ∞ by constructing the phase diagram also in this case. These results are important in many applications, for instance, in telecommunication and immunology. Our major finding is that in the phase diagram for p > 2, a new transition curve (absent for p = 2) emerges between the paramagnetic region and the so-called mixed region and that the ferromagnetic region diminishes as p → ∞.
NASA Astrophysics Data System (ADS)
Brazhkin, Vadim V.
2006-07-01
Concepts of a 'phase' and a 'phase transition' are discussed for stable and metastable states of matter. While condensed matter physics primarily considers equilibrium states and treats metastable phases as exceptions, organic chemistry overwhelmingly deals with metastable states. It is emphasized that many simple light-element compounds — including most hydrocarbons; nitrogen oxides, hydrides, and carbides; carbon monoxide CO; alcohols and glycerin — are also metastable at normal pressure in the sense that they do not correspond to a minimum Gibbs free energy for a given chemical composition. At moderate temperatures and pressures, the phase transformations for these metastable phases are reversible with the fulfilment of all laws of equilibrium thermodynamics over the entire range of experimentally accessible times. At sufficiently high pressures (> 1-10 GPa), most of the metastable molecular phases irreversibly transform to lower-energy polymer phases, stable or metastable. These transitions do not correspond to the equality of the Gibbs free energy for the involved phases before and after the transition and so they are not first-order in the 'classical' sense. At normal pressure, the resulting polymer phases can exist at temperatures above the melting point of the original metastable molecular phase, as the examples of polyethylene and polymerized CO dramatically illustrate. As pressure is increased further to 20-50 GPa, the PV contribution to Gibbs free energy gives rise to stable high-density atomic phases. Many of the intermediate-energy polymer phases can likely be synthesized by methods of 'classical' chemistry at normal pressure.
Ground-state phase diagram of the one-dimensional half-filled extended Hubbard model
NASA Astrophysics Data System (ADS)
Tsuchiizu, M.; Furusaki, A.
2004-01-01
We revisit the ground-state phase diagram of the one-dimensional half-filled extended Hubbard model with on-site (U) and nearest-neighbor (V) repulsive interactions. In the first half of the paper, using the weak-coupling renormalization-group approach (g-ology) including second-order corrections to the coupling constants, we show that bond-charge-density-wave (BCDW) phase exists for U≈2V in between charge-density-wave (CDW) and spin-density-wave (SDW) phases. We find that the umklapp scattering of parallel-spin electrons disfavors the BCDW state and leads to a bicritical point where the CDW-BCDW and SDW-BCDW continuous-transition lines merge into the CDW-SDW first-order transition line. In the second half of the paper, we investigate the phase diagram of the extended Hubbard model with either additional staggered site potential Δ or bond alternation δ. Although the alternating site potential Δ strongly favors the CDW state (that is, a band insulator), the BCDW state is not destroyed completely and occupies a finite region in the phase diagram. Our result is a natural generalization of the work by Fabrizio, Gogolin, and Nersesyan [Phys. Rev. Lett. 83, 2014 (1999)], who predicted the existence of a spontaneously dimerized insulating state between a band insulator and a Mott insulator in the phase diagram of the ionic Hubbard model. The bond alternation δ destroys the SDW state and changes it into the BCDW state (or Peierls insulating state). As a result the phase diagram of the model with δ contains only a single critical line separating the Peierls insulator phase and the CDW phase. The addition of Δ or δ changes the universality class of the CDW-BCDW transition from the Gaussian transition into the Ising transition.
Computational phase diagrams of noble gas hydrates under pressure.
Teeratchanan, Pattanasak; Hermann, Andreas
2015-10-21
We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-Ih, ice-Ic, ice-II, and C0 interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C0 water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C0 hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems. PMID:26493915
Computational phase diagrams of noble gas hydrates under pressure
Teeratchanan, Pattanasak Hermann, Andreas
2015-10-21
We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-I{sub h}, ice-I{sub c}, ice-II, and C{sub 0} interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C{sub 0} water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C{sub 0} hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.
Phase diagram study of a dimerized spin-S zig-zag ladder
NASA Astrophysics Data System (ADS)
Matera, J. M.; Lamas, C. A.
2014-08-01
The phase diagram of a frustrated spin-S zig-zag ladder is studied through different numerical and analytical methods. We show that for arbitrary S, there is a family of Hamiltonians for which a fully-dimerized state is an exact ground state, being the Majumdar-Ghosh point for a particular member of the family. We show that the system presents a transition between a dimerized phase to a Néel-like phase for S = 1/2, and spiral phases can appear for large S. The phase diagram is characterized by means of a generalization of the usual mean field approximation. The novelty in the present implementation is to consider the strongest coupled sites as the unit cell. The gap and the excitation spectrum is analyzed through the random phase approximation. Also, a perturbative treatment to obtain the critical points is discussed. Comparisons of the results with numerical methods like the Density Matrix Renormalization Group are also presented.
Magnetic phase diagrams of the Kagomé staircase compound Co3V2O8
NASA Astrophysics Data System (ADS)
Yen, F.; Chaudhury, R. P.; Galstyan, E.; Lorenz, B.; Wang, Y. Q.; Sun, Y. Y.; Chu, C. W.
2008-04-01
At zero magnetic field, a series of five phase transitions occur in Co3V2O8. The Néel temperature, TN=11.4 K, is followed by four additional phase changes at T1=8.9 K, T2=7.0 K, T3=6.9 K, and T4=6.2 K. The different phases are distinguished by the commensurability of the b-component of its spin density wave vector. We investigate the stability of these various phases under magnetic fields through dielectric constant and magnetic susceptibility anomalies. The field-temperature phase diagram of Co3V2O8 is completely resolved. The complexity of the phase diagram results from the competition of different magnetic states with almost equal ground state energies due to competing exchange interactions and frustration.
Phase diagram of dipolar hard-core bosons on a honeycomb lattice
NASA Astrophysics Data System (ADS)
Nakafuji, Takashi; Ito, Takeshi; Nagamori, Yuya; Ichinose, Ikuo
2016-08-01
In this paper, we study phase diagrams of dipolar hard-core boson gases on a honeycomb lattice. The system is described by the Haldane-Bose-Hubbard model with complex hopping amplitudes and nearest-neighbor repulsion. By using the slave-particle representation of the hard-core bosons and also the path-integral quantum Monte Carlo simulations, we investigate the system and show that the systems have a rich phase diagram. There are Mott, superfluid, chiral superfluid, and sublattice chiral superfluid phases as well as the density-wave phase. We also found a coexisting phase of superfluid and chiral superfluid. Critical behaviors of the phase transitions are also clarified.
Phase Diagram of α-Helical and β-Sheet Forming Peptides
NASA Astrophysics Data System (ADS)
Auer, Stefan; Kashchiev, Dimo
2010-04-01
The intrinsic property of proteins to form structural motifs such as α helices and β sheets leads to a complex phase behavior in which proteins can assemble into various types of aggregates including crystals, liquidlike phases of unfolded or natively folded proteins, and amyloid fibrils. Here we use a coarse-grained protein model that enables us to perform Monte Carlo simulations for determining the phase diagram of natively folded α-helical and unfolded β-sheet forming peptides. The simulations reveal the existence of various metastable peptide phases. The liquidlike phases are metastable with respect to the fibrillar phases, and there is a hierarchy of metastability.
A DFT study on CO oxidation catalyzed by subnanometer AlCu n ( n = 1-3) clusters
NASA Astrophysics Data System (ADS)
Dong, Xiaona; Guo, Ling; Wen, Caixia; Ren, Ningning; Niu, Shuangshu
2014-07-01
Through the first-principle density-functional theory (DFT) calculations, we have made an exhaustive study of the mechanism of CO oxidation catalyzed by AlCu n ( n = 1-3) clusters on gas phase. It is shown that mixing two different metals (Al and Cu) can have beneficial effects on the catalytic activity than monometallic Cu n + 1 ( n = 1-3) cluster toward the reaction of CO oxidation and the alloyed AlCu3 cluster is proposed as the best effective nanocatalysts.
Phase diagram of methane at high pressures and temperatures
NASA Astrophysics Data System (ADS)
Goncharov, A. F.; Chen, X.; Lobanov, S.; Chen, P.; Litasov, K. D.; Mao, H.
2012-12-01
We report the results of Raman spectroscopy measurements and visual observations of methane at high pressures (up to 80 GPa) and high temperatures (up to 2000 K). The experiments have been performed in resistive and laser heated diamond anvil cell (RHDAC and LHDAC, respectively) combined with confocal Raman microscope. The melting line has been determined by visual observations of the phase equilibrium and by Raman spectroscopy (in RHDAC). The results show an increase in slope of the melting line at 24 GPa and 800 K related to the presence of a triple point between the melt and two solid phases: orientationally disordered below 24 GPa and orientationally ordered above 24 GPa. Methane melts congruently to at least 26 GPa. The LHDAC experiments show that above 1100 K methane chemically reacts to form carbon and molecular hydrogen. At T>1350 K in the whole studied pressure range, there is a formation of longer alkanes, and at T>2000 double bonded hydrocarbons such as alkenes have been detected. These results evidence that hydrocarbons constitute an important part of the reduced C-O-H fluid under geothermal conditions.
Phase diagrams of spinor bosons in two-leg ladders
NASA Astrophysics Data System (ADS)
Silva Valencia, Jereson; Franco, Roberto; Figueira, Marcos Sergio
In the last, years different experimental groups have reported the realization of atomic ladders in the presence of a homogeneous flux [Nat. Phys. 10, 588 (2014)]. These experiments have motivated theoretical calculations on 2-leg ladders with spinless bosons under magnetic fields [PRB 91, 140406(R) (2015)]. In this paper, we consider spinor boson atoms with spin S =1, such as Rb and Na. Gases of these atoms can be described by the spinor Bose-Hubbard Hamiltonian which has three terms: the kinetic energy, local density-density interaction and local spin-dependent term. Using DMRG, we study S =1 bosons on 2-leg ladders, taking into account bothantiferromagnetic and ferromagneticspin interaction. When both legs are ferromagnetic or antiferromagnetic, we obtained Mott insulator and superfluid phases, similar to the one-dimensional case, but the insulator areas decrease due to the additional kinetic term. The even-odd asymmetry is still observed in the antiferromagnetic case. However, when the local spin interaction has a different sign on each leg, charge density waves for densities 3/2 and 5/2 appear. The Mott insulator phase for density 1 (2) correspond to the antiferromagnetic-leg (ferromagnetic-leg). COLCIENCIAS (Grant No. FP44842-057-2015).
Synthesis and Characterization of Bulk Al-Cu-Fe Based Quasicrystals and Composites by Spray Forming
NASA Astrophysics Data System (ADS)
Mukhopadhyay, N. K.; Uhlenwinkel, V.; Srivastava, V. C.
2015-06-01
The bulk quasicrystalline (QC) materials and their composites have attracted considerable interest due to their promising mechanical properties. In the present investigation, spray forming has been used to synthesize bulk single-phase icosahedral quasicrystals and composites in Al62.5Cu25Fe12.5 system as well as in quaternary system containing 10% Sn. The elemental materials were induction melted under nitrogen cover and a billet of 250 mm in diameter and 350 mm in height was spray formed. The phase constitution of the spray-formed materials showed a bulk single-phase icosahedral quasicrystal as a major phase along with other crystalline phases. A large number of annealing twins were observed in the microstructure in ternary AlCuFe alloys. It is interesting to note that due to addition of Sn, the volume fraction of β-Al(CuFe) phase was found to increase and annealing twins were almost absent. The hardness of the single-phase AlCuFe alloy and Sn-containing composites was found to be 8.6 and 6.0 GPa, respectively, at a load of 300 g. In general, the hardness decreases with heat treatment at high temperatures. However, in case of Sn-containing alloy, hardness increases with low-temperature heat treatment. Long and hair-like cracks (Palmqvist type) are observed to form from the corner of the indentations of the ternary alloys, whereas in Sn-containing composites, the cracks are not sharp and long suggesting the enhancement of fracture toughness in the composites. Attempts have been made to understand the effect of Sn on the evolution of icosahedral phase, other crystalline phases and their composite effects on the mechanical properties.
The Cu-Li-Sn Phase Diagram: Isopleths, Liquidus Projection and Reaction Scheme
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
Block voter model: Phase diagram and critical behavior
NASA Astrophysics Data System (ADS)
Sampaio-Filho, C. I. N.; Moreira, F. G. B.
2011-11-01
We introduce and study the block voter model with noise on two-dimensional square lattices using Monte Carlo simulations and finite-size scaling techniques. The model is defined by an outflow dynamics where a central set of NPCS spins, here denoted by persuasive cluster spins (PCS), tries to influence the opinion of their neighboring counterparts. We consider the collective behavior of the entire system with varying PCS size. When NPCS>2, the system exhibits an order-disorder phase transition at a critical noise parameter qc which is a monotonically increasing function of the size of the persuasive cluster. We conclude that a larger PCS has more power of persuasion, when compared to a smaller one. It also seems that the resulting critical behavior is Ising-like independent of the range of interaction.
Block voter model: phase diagram and critical behavior.
Sampaio-Filho, C I N; Moreira, F G B
2011-11-01
We introduce and study the block voter model with noise on two-dimensional square lattices using Monte Carlo simulations and finite-size scaling techniques. The model is defined by an outflow dynamics where a central set of N(PCS) spins, here denoted by persuasive cluster spins (PCS), tries to influence the opinion of their neighboring counterparts. We consider the collective behavior of the entire system with varying PCS size. When N(PCS)>2, the system exhibits an order-disorder phase transition at a critical noise parameter q(c) which is a monotonically increasing function of the size of the persuasive cluster. We conclude that a larger PCS has more power of persuasion, when compared to a smaller one. It also seems that the resulting critical behavior is Ising-like independent of the range of interaction. PMID:22181394
Solid/Liquid phase diagram of the ammonium sulfate/maleic acid/water system.
Beyer, Keith D; Schroeder, Jason R; Pearson, Christian S
2011-12-01
We have studied the low temperature phase diagram and water activities of the ammonium sulfate/maleic acid/water system using differential scanning calorimetry and infrared spectroscopy of thin films. Using the results from our experiments, we have mapped the solid/liquid ternary phase diagram, determined the water activities based on the freezing point depression, and determined the ice/maleic acid phase boundary as well as the ternary eutectic composition and temperature. We also compare our results to the predictions of the extended AIM aerosol thermodynamics model 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, maleic acid dissolution, and ammonium sulfate dissolution. PMID:22017680
NASA Astrophysics Data System (ADS)
Dunuwille, Mihindra; Yoo, Choong-Shik
2016-06-01
We present the pressure-temperature (PT) induced physical and chemical transformations in ammonium perchlorates (APs) up to 50 GPa and 450 °C, using diamond anvil cells and confocal micro-Raman spectroscopy, which provide new constraints for the phase diagram of AP. The results show spectral evidences for three new polymorphs (III, IV, and VI) of AP, in addition to two previously known phases (I and II), at various PT conditions with varying degrees of hydrogen bonding and lack of strong spectral evidence for previously known high-temperature cubic phase (phase V). Upon further heating, AP chemically decomposes to N2, N2O, and H2O. The present phase diagram is, therefore, in sharp contrast to the previous one, underscoring a rich polymorphism, a large stability field for solids, and a replacement of the melt with a decomposition line.
Phase diagram of the bosonic Kondo-Hubbard model
Foss-Feig, Michael; Rey, Ana Maria
2011-11-15
We study a bosonic version of the Kondo lattice model with an onsite repulsion in the conduction band, implemented with alkali-metal atoms in two bands of an optical lattice. Using both weak- and strong-coupling perturbation theory, we find that at unit filling of the conduction bosons the superfluid-to-Mott-insulator transition should be accompanied by a magnetic transition from a ferromagnet (in the superfluid) to a paramagnet (in the Mott insulator). Furthermore, an analytic treatment of Gutzwiller mean-field theory reveals that quantum spin fluctuations induced by the Kondo exchange cause the otherwise continuous superfluid-to-Mott-insulator phase transition to be first order. We show that lattice separability imposes a serious constraint on proposals to exploit excited bands for quantum simulations, and discuss a way to overcome this constraint in the context of our model by using an experimentally realized nonseparable lattice. A method to probe the first-order nature of the transition based on collapses and revivals of the matter-wave field is also discussed.
Microstructural evolution during aging of an Al-Cu-Li-Ag-Mg-Zr alloy
NASA Technical Reports Server (NTRS)
Kumar, K. S.; Brown, S. A.; Pickens, Joseph R.
1991-01-01
Alloys in the Al-Cu-Li Ag-Mg subsystem were developed that exhibit desirable combinations of strength and ductility. These Weldalite (trademark) alloys, are unique for Al-Cu-Li alloys in that with or without a prior cold stretching operation, they obtain excellent strength-ductility combinations upon natural and artificial aging. This is significant because it enables complex, near-net shape products such as forgings and super plastically formed parts to be heat treated to ultra-high strengths. On the other hand, commercial extrusions, rolled plates and sheets of other Al-Cu-Li alloys are typically subjected to a cold stretching operation before artificial aging to the highest strength tempers to introduce dislocations that provide low-energy nucleation sites for strengthening precipitates such as the T(sub 1) phase. The variation in yield strength (YS) with Li content in the near-peak aged condition for these Weldalite (trademark) alloys and the associated microstructures were examined, and the results are discussed.
Quantum phase diagram of a frustrated antiferromagnet on the bilayer honeycomb lattice
NASA Astrophysics Data System (ADS)
Zhang, Hao; Lamas, Carlos A.; Arlego, Marcelo; Brenig, Wolfram
2016-06-01
We study the spin-1/2 Heisenberg antiferromagnet on a bilayer honeycomb lattice including interlayer frustration. Using a set of complementary approaches, namely, Schwinger bosons, dimer series expansion, bond operators, and exact diagonalization, we map out the quantum phase diagram. Analyzing ground-state energies and elementary excitation spectra, we find four distinct phases, corresponding to three collinear magnetic long-range ordered states, and one quantum disordered interlayer dimer phase. We detail that the latter phase is adiabatically connected to an exact singlet product ground state of the bilayer, which exists along a line of maximum interlayer frustration. The order within the remaining three phases will be clarified.
Phase diagrams of the Ising-Heisenberg chain with S = 1/2 triangular XXZ clusters
Ohanyan, V.
2010-03-15
The one-dimensional spin system consisted of triangular S = 1/2 XXZ Heisenberg clusters alternating with single Ising spins is considered. Partition function of the system is calculated exactly within the transfer-matrix formalism. T = 0 ground state phase diagrams, corresponding to different regions of the values of system parameters, are obtained.
Phase Diagrams of Binary Systems of Some Alkali Iso-Butyrates with One Mesogenic Component
NASA Astrophysics Data System (ADS)
Mirnaya, T. A.; Yaremchuk, G. G.; Volkov, S. V.
1995-09-01
The phase diagrams of the binary mixtures of mesogenic potassium iso-butyrate with non-mesogenic lithium-, sodium-, and caesium iso-butyrate have been investigated by differential thermal analysis and hot stage polarization microscopy. The temperature and concentration ranges of liquid crystal formation have been established. Sodium and caesium iso-butyrate have been found to possess latent mesogenic properties.
Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces.
Vatti, Anoop Kishore; Todorova, Mira; Neugebauer, Jörg
2016-02-01
Focusing on muscovite mica, the most significant phyllosilicate in the mica series, we determine its surface phase diagram employing density functional theory. Surfaces in vacuum and in more realistic environmental conditions, that is, the surface in contact with water or an ionic liquid, are considered. These results naturally explain experimental observations such as the swelling of mica when it comes into contact with water.
ERIC Educational Resources Information Center
Jolls, Kenneth R.; And Others
A technique is described for the generation of perspective views of three-dimensional models using computer graphics. The technique is applied to models of familiar thermodynamic phase diagrams and the results are presented for the ideal gas and van der Waals equations of state as well as the properties of liquid water and steam from the Steam…
Size- and shape-dependent phase diagram of In-Sb nano-alloys
NASA Astrophysics Data System (ADS)
Ghasemi, Masoomeh; Zanolli, Zeila; Stankovski, Martin; Johansson, Jonas
2015-10-01
Nano-scale alloy systems with at least one dimension below 100 nm have different phase stabilities than those observed in the macro-scale systems due to a large surface to volume ratio. We have used the semi-empirical thermodynamic modelling, i.e. the CALPHAD method, to predict the phase equilibria of the In-Sb nano-scale systems as a function of size and shape. To calculate the size- and shape-dependent phase diagram of the In-Sb system, we have added size-dependent surface energy terms to the Gibbs energy expressions in the In-Sb thermodynamic database. We estimated the surface energies of the solution phases and of the InSb intermetallic phase using the Butler equation and DFT calculations, respectively. A melting point and eutectic point depression were observed for both nanoparticle and nanowire systems. The eutectic composition on the In-rich and Sb-rich sides of the phase diagram shifted towards higher solubility. We believe that the phase diagram of In-Sb nano-alloys is useful for an increased understanding of the growth parameters and mechanisms of InSb nanostructures.
NASA Astrophysics Data System (ADS)
Lake, Peter Theodore, Jr.
The nuclear strong force, which binds the nucleons within an atomic nucleus, is a van der Waals force. A consequence of this is that the phenomenon of liquid-vapor phase coexistence occurs in the nuclear system. The experimental means of constructing the nuclear phase diagrams rely heavily on the thermodynamics of cluster theories, theories that historically have not served in many practical applications. In this thesis I explore the validity of the ideal cluster law and the Fisher droplet model in systems where the phase diagrams are known from traditional means. For molecular fluids, I show that the phase coexistence of a wide variety of systems can be described using the Fisher theory. This study is closely related to the study of an extended principle of corresponding states. These considerations demonstrates the utility of the Fisher droplet model in describing liquid-vapor phase coexistence of van der Waals fluids. For model systems, I show that the physical clusters of the Lennard-Jones model at coexistence can be used to construct the phase diagrams of the fluid. The connection between the physical clusters and the thermodynamic properties of the vapor are established using the ideal cluster law. Furthermore, the cluster concentrations are well described by the Fisher droplet model. These considerations lead to an alternative construction of the phase diagrams for the Lennard-Jones system. The success of cluster theories to describe properties of liquid-vapor coexistence that are already well established demonstrates the validity of applying these concepts to construct the nuclear phase diagrams.
Solid/liquid phase diagram of the ammonium sulfate/succinic acid/water system.
Pearson, Christian S; Beyer, Keith D
2015-05-14
We have studied the low-temperature phase diagram and water activities of the ammonium sulfate/succinic acid/water system using differential scanning calorimetry and infrared spectroscopy of thin films. Using the results from our experiments, we have mapped the solid/liquid ternary phase diagram, determined the water activities based on the freezing point depression, and determined the ice/succinic acid phase boundary as well as the ternary eutectic composition and temperature. We also compared our results to the predictions of the extended AIM aerosol thermodynamics model (E-AIM) and found good agreement for the ice melting points in the ice primary phase field of this system; however, differences were found with respect to succinic acid solubility temperatures. We also compared the results of this study with those of previous studies that we have published on ammonium sulfate/dicarboxylic acid/water systems. PMID:25431860
Rich magnetic phase diagram of the kagome-staircase compound Mn3V2O8
NASA Astrophysics Data System (ADS)
Morosan, E.; Fleitman, J.; Klimczuk, T.; Cava, R. J.
2007-10-01
We report the anisotropic magnetic phase diagrams for Mn3V2O8 , in which S=5/2 Mn2+ is found in the kagome-staircase lattice, based on magnetization and specific heat data. At low applied fields, the system first orders magnetically below Tm1≈21K and then shows a second transition at Tm2≈15K . In addition, a phase transition that is apparent in specific heat but not seen in magnetization is found for all field orientations, converging toward Tm2 as H→0 . The magnetic behavior is highly anisotropic, and the H-T phase diagrams are quite rich, with seven distinct phases observed.
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
Drummond, N. D.; Monserrat, Bartomeu; Lloyd-Williams, Jonathan H.; Ríos, P. López; Pickard, Chris J.; Needs, R. J.
2015-01-01
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only weakly. Instead, our understanding of the atomic structure is largely based on density functional theory (DFT). By comparing Raman spectra for low-energy structures found in DFT searches with experimental spectra, candidate atomic structures have been identified for each experimentally observed phase. Unfortunately, DFT predicts a metallic structure to be energetically favoured at a broad range of pressures up to 400 GPa, where it is known experimentally that hydrogen is non-metallic. Here we show that more advanced theoretical methods (diffusion quantum Monte Carlo calculations) find the metallic structure to be uncompetitive, and predict a phase diagram in reasonable agreement with experiment. This greatly strengthens the claim that the candidate atomic structures accurately model the experimentally observed phases. PMID:26215251
NASA Astrophysics Data System (ADS)
Hong, Seok-In
1995-08-01
The phase transition of the three-dimensional (3D) φ4 theory is considered in terms of the two-dimensional (2D) effective φ4 theory for sufficiently high temperatures. Instead of the effective potential, we use the renormalization-group-(RG-) invariant mass parameter Γ(2)(p=0) directly. For practical use, we find that superdaisy diagrams are a RG-invariant subset of Feynman diagrams for Γ(2)(p=0). The parameters of the effective theory are related to the original ones by certain matching conditions. The resulting critical temperature is the same as that obtained by Einhorn and Jones.
Magnetic phase diagram of interacting nanoparticle systems under the mean-field model
NASA Astrophysics Data System (ADS)
Mao, Zhongquan; Chen, Xi
2011-06-01
The disordered random-anisotropy magnetic nanoparticle systems with competing dipolar interactions and ferromagnetic exchange couplings are investigated by Monte Carlo simulations. Superspin glass (SSG) and superferromagnetic (SFM) behaviors are found at low temperatures depending on the interactions. Based on the mean-field approximation, the Curie-Weiss temperature TCW = 0 is suggested as the phase boundary between the SSG systems and the SFM systems, which is evidenced by the spontaneous magnetizations and relaxations. The magnetic phase diagram is plotted.
Order Parameters and Phase Diagram of Multiferroic RMn2O5
NASA Astrophysics Data System (ADS)
Harris, A. B.; Aharony, Amnon; Entin-Wohlman, Ora
2008-05-01
The generic magnetic phase diagram of multiferroic RMn2O5 (with R=Y, Ho, Tb, Er, Tm), which allows different sequences of ordered magnetic structures for different R’s and different control parameters, is described using order parameters which explicitly incorporate the magnetic symmetry. A phenomenological magnetoelectric coupling is used to explain why some of these magnetic phases are also ferroelectric. Several new experiments, which can test this theory, are proposed.
NASA Astrophysics Data System (ADS)
Kamala Latha, B.; Jose, Regina; Murthy, K. P. N.; Sastry, V. S. S.
2014-05-01
We investigate the phase sequence of biaxial liquid crystals, based on a general quadratic model Hamiltonian over the relevant parameter space, with a Monte Carlo simulation which constructs equilibrium ensembles of microstates, overcoming possible (free) energy barriers (combining entropic and frontier sampling techniques). The resulting phase diagram qualitatively differs from the universal phase diagram predicted earlier from mean-field theory (MFT), as well as the Monte Carlo simulations with the Metropolis algorithm. The direct isotropic-to-biaxial transition predicted by the MFT is replaced in certain regions of the space by the onset of an additional intermediate biaxial phase of very low order, leading to the sequence NB-NB1-I. This is due to inherent barriers to fluctuations of the components comprising the total energy, and may explain the difficulties in the experimental realization of these phases.
Kamala Latha, B; Jose, Regina; Murthy, K P N; Sastry, V S S
2014-05-01
We investigate the phase sequence of biaxial liquid crystals, based on a general quadratic model Hamiltonian over the relevant parameter space, with a Monte Carlo simulation which constructs equilibrium ensembles of microstates, overcoming possible (free) energy barriers (combining entropic and frontier sampling techniques). The resulting phase diagram qualitatively differs from the universal phase diagram predicted earlier from mean-field theory (MFT), as well as the Monte Carlo simulations with the Metropolis algorithm. The direct isotropic-to-biaxial transition predicted by the MFT is replaced in certain regions of the space by the onset of an additional intermediate biaxial phase of very low order, leading to the sequence N(B)-N(B1)-I. This is due to inherent barriers to fluctuations of the components comprising the total energy, and may explain the difficulties in the experimental realization of these phases.
Solid/liquid phase diagram of the ammonium sulfate/glutaric acid/water system.
Beyer, Keith D; Pearson, Christian S; Henningfield, Drew S
2013-05-01
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. PMID:23544733
Phase diagrams of a classical two-dimensional Heisenberg antiferromagnet with single-ion anisotropy
NASA Astrophysics Data System (ADS)
Leidl, R.; Selke, W.
2004-11-01
A classical variant of the two-dimensional anisotropic Heisenberg model reproducing inelastic neutron scattering experiments on La5Ca9Cu24O41 [M. Matsuda , Phys. Rev. B 68, 060406(R) (2003)] is analyzed using mostly Monte Carlo techniques. Phase diagrams with external fields parallel and perpendicular to the easy axis of the anisotropic interactions are determined, including antiferromagnetic and spin-flop phases. Mobile spinless defects, or holes, are found to form stripes which bunch, debunch, and break up at a phase transition. A parallel field can lead to a spin-flop phase.
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 for a cubic-Q interacting boson model Hamiltonian: Signs of triaxiality
Fortunato, L.; Alonso, C. E.; Arias, J. M.; Garcia-Ramos, J. E.; Vitturi, A.
2011-07-15
An extension of the Interacting Boson Model that includes the cubic (QxQxQ){sup (0)} term is proposed. The potential energy surface for the cubic quadrupole interaction is explicitly calculated within the coherent state formalism using the complete ({chi}-dependent) expression for the quadrupole operator. The Q-cubic term is found to depend on the asymmetry deformation parameter {gamma} as a linear combination of cos(3{gamma}) and cos{sup 2}(3{gamma}) terms, thereby allowing for triaxiality. The phase diagram of the model in the large N limit is explored: The orders of the phase transition surfaces that define the phase diagram are described, and the possible nuclear equilibrium shapes are established. It is found that for this particular Hamiltonian, contrary to expectations, there is only a very tiny region of triaxiality, and that the transition from prolate to oblate shapes is so fast that, in most cases, the onset of triaxiality might go unnoticed.
State diagram of magnetostatic coupling phase-locked spin-torque oscillators
Zhang, Mengwei; Wang, Longze; Wei, Dan; Gao, Kai-Zhong
2015-05-07
The state diagram of magnetostatic coupling phase-locked spin torque oscillator (STO) with perpendicular reference layer and planar field generation layer (FGL) is studied by the macrospin model and the micromagnetic model. The state diagrams of current densities are calculated under various external fields. The simulation shows that there are two phase-lock current density regions. In the phase-locked STOs in low current region I, the spin configuration of FGL is uniform; in high current region II, the spin configuration of FGL is highly nonuniform. In addition, the results with different STOs separation L{sub s} are compared, and the coupling between two STOs is largely decreased when L{sub s} is increased from 40 nm to 60 nm.
Anderson, T.J.
1998-07-21
The project was directed at linking the thermochemical properties of III-V compound semiconductors systems with the reported phase diagrams. The solid-liquid phase equilibrium problem was formulated and three approaches to calculating the reduced standard state chemical potential were identified and values were calculated. In addition, thermochemical values for critical properties were measured using solid state electrochemical techniques. These values, along with the standard state chemical potentials and other available thermochemical and phase diagram data, were combined with a critical assessment of selected III-V systems. This work was culminated with a comprehensive assessment of all the III-V binary systems. A novel aspect of the experimental part of this project was the demonstration of the use of a liquid encapsulate to measure component activities by a solid state emf technique in liquid III-V systems that exhibit high vapor pressures at the measurement temperature.
Magnetic hysteresis, compensation behaviors, and phase diagrams of bilayer honeycomb lattices
NASA Astrophysics Data System (ADS)
Ersin, Kantar
2015-10-01
Magnetic behaviors of the Ising system with bilayer honeycomb lattice (BHL) structure are studied by using the effective-field theory (EFT) with correlations. The effects of the interaction parameters on the magnetic properties of the system such as the hysteresis and compensation behaviors as well as phase diagrams are investigated. Moreover, when the hysteresis behaviors of the system are examined, single and double hysteresis loops are observed for various values of the interaction parameters. We obtain the L-, Q-, P-, and S-type compensation behaviors in the system. We also observe that the phase diagrams only exhibit the second-order phase transition. Hence, the system does not show the tricritical point (TCP).
Equation of state and phase diagram of ammonia at high pressures from ab initio simulations
NASA Astrophysics Data System (ADS)
Bethkenhagen, Mandy; French, Martin; Redmer, Ronald
2013-06-01
We present an equation of state as well as a phase diagram of ammonia at high pressures and high temperatures derived from ab initio molecular dynamics simulations. The predicted phases of ammonia are characterized by analyzing diffusion coefficients and structural properties. Both the phase diagram and the subsequently computed Hugoniot curves are compared to experimental results. Furthermore, we discuss two methods that allow us to take into account nuclear quantum effects, which are of considerable importance in molecular fluids. Our data cover pressures up to 330 GPa and a temperature range from 500 K to 10 000 K. This regime is of great interest for interior models of the giant planets Uranus and Neptune, which contain, besides water and methane, significant amounts of ammonia.
Interacting bosons in a disordered lattice: Dynamical characterization of the quantum phase diagram
NASA Astrophysics Data System (ADS)
Buonsante, Pierfrancesco; Pezzè, Luca; Smerzi, Augusto
2015-03-01
We study the quantum dynamics of interacting bosons in a three-dimensional disordered lattice. We show that the superfluid current induced by an adiabatic acceleration of the disordered lattice undergoes a dynamical instability signaling the onset of the Bose-glass phase. The dynamical superfluid-Bose-glass phase diagram is found in very good agreement with static superfluid fraction calculation. A different boundary is obtained when the disorder is suddenly quenched in a moving periodic lattice. In this case we do not observe a dynamical instability but rather a depletion of the superfluid density. Our analysis is based on a dynamical Gutzwiller approach which we show to reproduce the quantum Monte Carlo static phase diagram in the strong interaction limit.
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.
Computational Study of Sulfur–nickel Interactions: A New S–Ni Phase Diagram
Wang, Jeng-Han; Liu, Meilin
2007-06-22
Prediction of the interactions between H2S-contaminated hydrogen fuel and Ni surfaces under conditions similar to those for solid oxide fuel cell (SOFC) operation using DFT (density function theory) calculations (with thermodynamic corrections) has resulted in a new S–Ni phase diagram, which suggests the existence of an intermediate state between clean Ni surfaces and nickel sulfides – sulfur atoms adsorbed on Ni surfaces. This prediction is consistent with many experimental observations relevant to sulfur poisoning of Nibased anodes in SOFCs, which cannot be explained using the existing S–Ni bulk phase diagram from classical thermodynamics. The accurate prediction of the adsorption phase is vital to a fundamental understanding of the sulfur poisoning mechanism of Ni-based anodes under SOFC operating conditions.
Exact thermodynamics and phase diagram of integrable t-J model with chiral interaction
NASA Astrophysics Data System (ADS)
Tavares, T. S.; Ribeiro, G. A. P.
2016-09-01
We study the phase diagram and finite temperature properties of an integrable generalization of the one-dimensional super-symmetric t-J model containing interactions explicitly breaking parity-time reversal (PT) symmetries. To this purpose, we apply the quantum transfer matrix method which results in a finite set of non-linear integral equations. We obtain numerical solutions to these equations leading to results for thermodynamic quantities as a function of temperature, magnetic field, particle density and staggering parameter. Studying the maxima lines of entropy at low but non zero temperature reveals the phase diagram of the model. There are ten different phases which we may classify in terms of the qualitative behaviour of auxiliary functions, closely related to the dressed energy functions.
Equation of state and phase diagram of ammonia at high pressures from ab initio simulations.
Bethkenhagen, Mandy; French, Martin; Redmer, Ronald
2013-06-21
We present an equation of state as well as a phase diagram of ammonia at high pressures and high temperatures derived from ab initio molecular dynamics simulations. The predicted phases of ammonia are characterized by analyzing diffusion coefficients and structural properties. Both the phase diagram and the subsequently computed Hugoniot curves are compared to experimental results. Furthermore, we discuss two methods that allow us to take into account nuclear quantum effects, which are of considerable importance in molecular fluids. Our data cover pressures up to 330 GPa and a temperature range from 500 K to 10,000 K. This regime is of great interest for interior models of the giant planets Uranus and Neptune, which contain, besides water and methane, significant amounts of ammonia. PMID:23802968
Equation of state and phase diagram of ammonia at high pressures from ab initio simulations.
Bethkenhagen, Mandy; French, Martin; Redmer, Ronald
2013-06-21
We present an equation of state as well as a phase diagram of ammonia at high pressures and high temperatures derived from ab initio molecular dynamics simulations. The predicted phases of ammonia are characterized by analyzing diffusion coefficients and structural properties. Both the phase diagram and the subsequently computed Hugoniot curves are compared to experimental results. Furthermore, we discuss two methods that allow us to take into account nuclear quantum effects, which are of considerable importance in molecular fluids. Our data cover pressures up to 330 GPa and a temperature range from 500 K to 10,000 K. This regime is of great interest for interior models of the giant planets Uranus and Neptune, which contain, besides water and methane, significant amounts of ammonia.
Investigation of the neptunium-zirconium phase diagram by differential thermal analysis
NASA Astrophysics Data System (ADS)
Gibson, John K.; Haire, Richard G.
Differential thermal analysis (DTA) of Np-Zr alloy specimens has been used to characterize the essential features of the Np-Zr phase diagram. DTA results for seven samples with approximate aggregate compositions of 25, 50 or 75 at% Zr led to the conclusion that there were limited mutual solubilities at the terminal portions of the diagram. The apparent immiscibility of the high-temperature bcc allotropes of Np and Zr contrasts with the behavior reported for the U-Zr and Pu-Zr systems. X-ray diffraction data have indicated the existence of an intermediate phase at lower temperatures, believed to have a nominal composition of NpZr 2, analogous to the δ- UZr2 phase.
Magnetic properties and magnetic phase diagram of frustrated Co1 - xFexPt3 compounds
NASA Astrophysics Data System (ADS)
Kim, T. H.; Cadeville, M. C.; Dinia, A.; Rakoto, H.
1997-04-01
The investigation of the magnetic properties of the pseudobinary Co1-xFexPt3 L12 ordered compounds resulting from alloying ferromagnet CoPt3 and frustrated antiferromagnet FePt3 is reported. The magnetic phase diagram of this system shows the presence of a pure spin glass phase that separates the ferromagnetic region from the antiferromagnetic one. On the Co-rich side (x<0.6), two re-entrant spin glass phases are found to emerge at low temperature in the ferromagnetic region. On the iron-rich side, an antiferromagnetic region with two antiferromagnetic [1/2 1/20] and [1/200] structures is observed for 1⩾x⩾0.8. This magnetic phase diagram is discussed comparatively with the previously determined (Fe-Mn)Pt3 and (Co-Mn)Pt3 phase diagrams. The randomness of the average exchange interaction is suggested to arise from a competition between the three dominant magnetic interactions JCoCo, JFeFe, and JCoFe of 3d atoms in sites of second nearest neighbors in the L12 structure.
Magnetic quantum phase diagram of magnetic impurities in two-dimensional disordered electron systems
NASA Astrophysics Data System (ADS)
Lee, Hyun Yong; Kettemann, Stefan
2014-04-01
The quantum phase diagram of disordered electron systems as a function of the concentration of magnetic impurities nm and the local exchange coupling J is studied in the dilute limit. We take into account the Anderson localization of the electrons by a nonperturbative numerical treatment of the disorder potential. The competition between Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction JRKKY and the Kondo effect, as governed by the temperature scale TK, is known to give rise to a rich magnetic quantum phase diagram, the Doniach diagram. Our numerical calculations show that in a disordered system both the Kondo temperature TK and JRKKY as well as their ratio JRKKY/TK is widely distributed. However, we find a sharp cutoff of that distribution, which allows us to define a critical density of magnetic impurities nc below which Kondo screening wins at all sites of the system above a critical coupling Jc, forming the Kondo phase [see Fig. 3(b)]. As disorder is increased, Jc increases and a spin coupled phase is found to grow at the expense of the Kondo phase. From these distribution functions we derive the magnetic susceptibility which show anomalous power-law behavior. In the Kondo phase that power is determined by the wide distribution of the Kondo temperature, while in the spin coupled phase it is governed by the distribution of JRKKY. At low densities and small J
Gd5(SixGe1-x)4 system - updated phase diagram
NASA Astrophysics Data System (ADS)
Melikhov, Yevgen; Hadimani, R. L.; Raghunathan, Arun
2015-12-01
Gd5(SixGe1-x)4 for 0.41
First-principles study of temperature effects in topological insulator phase diagrams
NASA Astrophysics Data System (ADS)
Antonius, Gabriel; Louie, Steven
Recent studies have identified several tunable three-dimensional topological insulators. Upon varying experimental parameters such as pressure or doping, these materials exhibit a transition between a trivial and a topological insulating phase. We present a first-principles study of temperature effects in the family of alloyed BiTlS2 / BiTlSe2 topological phase transition materials. Through the electron-phonon coupling, the electronic bands being renormalized at finite temperature allow for a topological phase transition at some critical temperature. We find a temperature-doping phase diagram having a confined topological phase region, with the topological phase suppressed at high temperature. We also discuss the converse scenario in which phonons might favour the topological phase, as previously anticipated. This work was supported by the NSF under Grant No. DMR15-1508412 and the DOE under Contract No. DE-AC02-05CH11231.
Atomic density functional and diagram of structures in the phase field crystal model
NASA Astrophysics Data System (ADS)
Ankudinov, V. E.; Galenko, P. K.; Kropotin, N. V.; Krivilyov, M. D.
2016-02-01
The phase field crystal model provides a continual description of the atomic density over the diffusion time of reactions. We consider a homogeneous structure (liquid) and a perfect periodic crystal, which are constructed from the one-mode approximation of the phase field crystal model. A diagram of 2D structures is constructed from the analytic solutions of the model using atomic density functionals. The diagram predicts equilibrium atomic configurations for transitions from the metastable state and includes the domains of existence of homogeneous, triangular, and striped structures corresponding to a liquid, a body-centered cubic crystal, and a longitudinal cross section of cylindrical tubes. The method developed here is employed for constructing the diagram for the homogeneous liquid phase and the body-centered iron lattice. The expression for the free energy is derived analytically from density functional theory. The specific features of approximating the phase field crystal model are compared with the approximations and conclusions of the weak crystallization and 2D melting theories.
Equilibrium p-T Phase Diagram of Boron: Experimental Study and Thermodynamic Analysis
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
A three-dimensional phase diagram of growth-induced surface instabilities
Wang, Qiming; Zhao, Xuanhe
2015-01-01
A variety of fascinating morphological patterns arise on surfaces of growing, developing or aging tissues, organs and microorganism colonies. These patterns can be classified into creases, wrinkles, folds, period-doubles, ridges and delaminated-buckles according to their distinctive topographical characteristics. One universal mechanism for the pattern formation has been long believed to be the mismatch strains between biological layers with different expanding or shrinking rates, which induce mechanical instabilities. However, a general model that accounts for the formation and evolution of these various surface-instability patterns still does not exist. Here, we take biological structures at their current states as thermodynamic systems, treat each instability pattern as a thermodynamic phase, and construct a unified phase diagram that can quantitatively predict various types of growth-induced surface instabilities. We further validate the phase diagram with our experiments on surface instabilities induced by mismatch strains as well as the reported data on growth-induced instabilities in various biological systems. The predicted wavelengths and amplitudes of various instability patterns match well with our experimental data. It is expected that the unified phase diagram will not only advance the understanding of biological morphogenesis, but also significantly facilitate the design of new materials and structures by rationally harnessing surface instabilities. PMID:25748825
Yoshimori-Kasai Model Phase Diagram and Naniwa Series for Quantum Dynamics
NASA Astrophysics Data System (ADS)
Arguelles, Elvis; Shimizu, Koji; Nakanishi, Hiroshi; Kasai, Hideaki
We present the phase diagram of heavy fermions system (HFS) and muon adsorption calculations on Pd (111) surface. HFS undergoes phase transitions from Fermi liquid (FL) to non-Fermi liquid (NFL). Furthermore, antiferromagnetic (AF), spin-density wave (SDW)and superconductivity can be realized by changing electron densities and temperature. It is shown that at upper Hubbard band filling, HFS changes phase from antiferromagnetic to superconducting at low temperatures. Furthermore, in an attempt to elucidate muon dynamics on surfaces and subsurfaces, we show thatmuon exhibits tunneling effects independent of surface vibrations from quantum dynamical calculations. The results shown herein may have important implications on future ultra-slow muon experiments.
The magnetic phase diagram of Gd2Sn2O7
NASA Astrophysics Data System (ADS)
Freitas, R. S.; Gardner, J. S.
2011-04-01
Measurements of the magnetic susceptibility of the frustrated pyrochlore magnet Gd2Sn2O7 have been performed at temperatures below T = 5 K and in magnetic fields up to H = 12 T. The phase boundaries determined from these measurements are mapped out in an H-T phase diagram. In this gadolinium compound, where the crystal-field splitting is small and the exchange and dipolar energy are comparable, the Zeeman energy overcomes these competing energies, resulting in at least four magnetic phase transitions below 1 K. These data are compared against those for Gd2Ti2O7 and will, we hope, stimulate further studies.
Using Fluid Inclusions to Bring Phase Diagrams to Life in a Guided Inquiry Instructional Setting
NASA Astrophysics Data System (ADS)
Farver, J. R.; Onasch, C.
2011-12-01
A fundamental concept in mineralogy, petrology, and geochemistry is the generation and interpretation of phase diagrams for various systems. We have developed an exercise to strengthen student's familiarity with and confidence in employing phase diagrams by using fluid inclusions. The activity follows the 5Es (Engagement, Exploration, Explanation, Extension, Evaluation) guided inquiry instructional model in order to best facilitate student learning. The exercise follows an activity adapted from Brady (1992) wherein students collect data to generate the phase diagram for the Ice-Water-NaCl system. The engagement activity involves using a USGS-type fluid inclusion heating-cooling stage with a camera and projection system. We typically employ either a doubly-polished quartz sample or a cleaved section of fluorite and select a typical two phase (L + V) aqueous inclusion. Students first observe the inclusion at room temperature and pressure and are asked to predict what would happen if the sample is heated. Students then watch as the sample is heated to its homogenization temperature (Th) and are asked to explain what they see. The sample is then cooled until completely frozen and then slowly warmed until the first ice melting (at the eutectic, Te) and then until all ice melts (Tm). Again, students are asked to explain what they see and, if necessary, they are guided to remember the earlier phase diagram activity. The process is then repeated while students follow along the appropriate phase diagrams. In this fashion, students literally see the changes in phases present and their relative abundances as they move through the phase diagram. The engagement activity generates student interest in the exercise to insure minds-on as well as hands-on exploration. The exploration activities involve students observing and describing a wide range of fluid inclusion types (e.g., CO2, daughter crystals, multiple inclusion trails, etc) and hands-on collection of Th and Tm data for a
Phase diagram of the two-fluid Lipkin model: A "butterfly" catastrophe
NASA Astrophysics Data System (ADS)
García-Ramos, J. E.; Pérez-Fernández, P.; Arias, J. M.; Freire, E.
2016-03-01
Background: In the past few decades quantum phase transitions have been of great interest in nuclear physics. In this context, two-fluid algebraic models are ideal systems to study how the concept of quantum phase transition evolves when moving into more complex systems, but the number of publications along this line has been scarce up to now. Purpose: We intend to determine the phase diagram of a two-fluid Lipkin model that resembles the nuclear proton-neutron interacting boson model Hamiltonian using both numerical results and analytic tools, i.e., catastrophe theory, and compare the mean-field results with exact diagonalizations for large systems. Method: The mean-field energy surface of a consistent-Q -like two-fluid Lipkin Hamiltonian is studied and compared with exact results coming from a direct diagonalization. The mean-field results are analyzed using the framework of catastrophe theory. Results: The phase diagram of the model is obtained and the order of the different phase-transition lines and surfaces is determined using a catastrophe theory analysis. Conclusions: There are two first-order surfaces in the phase diagram, one separating the spherical and the deformed shapes, while the other separates two different deformed phases. A second-order line, where the later surfaces merge, is found. This line finishes in a transition point with a divergence in the second-order derivative of the energy that corresponds to a tricritical point in the language of the Ginzburg-Landau theory for phase transitions.
Hynninen, Antti-Pekka; Dijkstra, Marjolein
2005-04-01
Phase diagrams of hard and soft spheres with a fixed dipole moment are determined by calculating the Helmholtz free energy using simulations. The pair potential is given by a dipole-dipole interaction plus a hard-core and a repulsive Yukawa potential for soft spheres. Our system models colloids in an external electric or magnetic field, with hard spheres corresponding to uncharged and soft spheres to charged colloids. The phase diagram of dipolar hard spheres shows fluid, face-centered-cubic (fcc), hexagonal-close-packed (hcp), and body-centered-tetragonal (bct) phases. The phase diagram of dipolar soft spheres exhibits, in addition to the above mentioned phases, a body-centered-orthorhombic (bco) phase, and it agrees well with the experimental phase diagram [Nature (London) 421, 513 (2003)]. Our results show that bulk hcp, bct, and bco crystals can be realized experimentally by applying an external field. PMID:15904046
Indium Helps Strengthen Al/Cu/Li Alloy
NASA Technical Reports Server (NTRS)
Blackburn, Linda B.; Starke, Edgar A., Jr.
1992-01-01
Experiments on Al/Cu/Li alloys focus specifically on strengthening effects of minor additions of In and Cd. Indium-bearing alloy combines low density with ability to achieve high strength through heat treatment alone. Tensile tests on peak-aged specimens indicated that alloy achieved yield strength approximately 15 percent higher than baseline alloy. Alloy highly suitable for processing to produce parts of nearly net shape, with particular applications in aircraft and aerospace vehicles.
NASA Astrophysics Data System (ADS)
Codello, Alessandro; Tonero, Alberto
2016-07-01
We present a simple and consistent way to compute correlation functions in interacting theories with nontrivial phase diagram. As an example we show how to consistently compute the four-point function in three dimensional Z2 -scalar theories. The idea is to perform the path integral by weighting the momentum modes that contribute to it according to their renormalization group (RG) relevance, i.e. we weight each mode according to the value of the running couplings at that scale. In this way, we are able to encode in a loop computation the information regarding the RG trajectory along which we are integrating. We show that depending on the initial condition, or initial point in the phase diagram, we obtain different behaviors of the four-point function at the endpoint of the flow.
High-pressure superconducting phase diagram of 6Li: Isotope effects in dense lithium
Schaeffer, Anne Marie; Temple, Scott R.; Bishop, Jasmine K.; Deemyad, Shanti
2015-01-01
We measured the superconducting transition temperature of 6Li between 16 and 26 GPa, and report the lightest system to exhibit superconductivity to date. The superconducting phase diagram of 6Li is compared with that of 7Li through simultaneous measurement in a diamond anvil cell (DAC). Below 21 GPa, Li exhibits a direct (the superconducting coefficient, α, Tc∝M−α, is positive), but unusually large isotope effect, whereas between 21 and 26 GPa, lithium shows an inverse superconducting isotope effect. The unusual dependence of the superconducting phase diagram of lithium on its atomic mass opens up the question of whether the lattice quantum dynamic effects dominate the low-temperature properties of dense lithium. PMID:25538300
The use of acoustic spectroscopy in the characterisation of ternary phase diagrams.
Bonacucina, Giulia; Cespi, Marco; Mencarelli, Giovanna; Casettari, Luca; Palmieri, Giovanni F
2013-01-30
This study shows novel and interesting applications of acoustic spectroscopy for characterisation of ternary systems such as isopropylmiristate (IPM)/polysorbate 80 (T)/water (W). Particle size and microrheological extensional moduli (i.e. G' and G″) of different systems were determined by means of acoustic parameters such as sound attenuation and speed. Electric conductivity was also measured using the same instrument. The ultrasonic profile in terms of attenuation and sound speed in the megahertz frequency range, allowed the characterisation of the different zones of the ternary diagram such as microemulsion, emulsion and gel zones, as well as the evaluation of water state and particle size. This last parameter is a very effective tool in quantifying the phase transitions of systems and understanding which system is formed in any phase diagram zone. In fact, it is possible to analyse samples without dilution and despite their degree of turbidity, allowing complete characterisation of both properties and structure. PMID:23124105
Phase diagram of the isovalent phosphorous-substituted 122-type iron pnictides
Zhao, YuanYuan; Tai, Yuan -Yen; Ting, C. S.
2015-05-11
Recent experiments demonstrated that the isovalent doping system gives a similar phase diagram as the heterovalent doped cases. For example, with the phosphorous (P) doping, the magnetic order in BaFe2(As1–xPx)2 compound is first suppressed, then the superconductivity dome emerges to an extended doping region but eventually it disappears at large x. With the help of a minimal two-orbital model for both BaFe2As2 and BaFe2P2, together with the self-consistent lattice Bogoliubov-de Gennes (BdG) equation, we calculate the phase diagram against the P content x in which the doped isovalent P atoms are treated as impurities. Furthermore, we show that our numericalmore » results can qualitatively compare with the experimental measurements.« less
Numerical study of quantum vortex phase diagram in two-dimensional superconductors
NASA Astrophysics Data System (ADS)
Myojin, Kiyokazu; Ikeda, Ryusuke; Koikegami, Shigeru
2008-07-01
Vortex phase diagrams of weakly disordered two-dimensional (2D) superconductors under a magnetic field perpendicular to the plane are numerically studied based on a recent development on the corresponding issue in three-dimensional (3D) systems with a low density of columnar defects at high temperatures. By examining the field dependences of magnetic quantities and the glass correlation, two consecutive first-order transitions (FOTs) are found to occur in weakly disordered cases even at low but finite temperatures, and the lower FOT is identified with a remnant of the melting transition of Bragg-Bose glass at zero temperature. The resulting phase diagram is discussed in relation to a FOT-like behavior found in superconducting thin films.
Modification of the aluminium rich portion of the Nd-Al phase diagram
Kale, G.B.; Biswas, A.; Sharma, I.G.
1997-10-01
The phase diagrams of neodymium-aluminum binary systems have been studied extensively during the last three decades. Most common methods of preparation of Nd-Al alloy is by melting the component species according to the desired ratios followed by homogenization. However, these alloys can be prepared by other methods such as aluminothermic reduction of neodymium oxide or fused salt electrowinning. In the present work aluminothermic reduction of neodymium oxide with excess of aluminum was used to make the alloys. The melted alloys were characterized with the help of optical microscope, Electron Probe Micro Analyzer (EPMA) and by X-ray Diffractometer (XRD). Based on the results obtained, few modifications pertaining to aluminum rich side of neodymium-aluminum phase diagram are suggested.
Phase diagram of the isovalent phosphorous-substituted 122-type iron pnictides
Zhao, YuanYuan; Tai, Yuan -Yen; Ting, C. S.
2015-05-11
Recent experiments demonstrated that the isovalent doping system gives a similar phase diagram as the heterovalent doped cases. For example, with the phosphorous (P) doping, the magnetic order in BaFe_{2}(As_{1–x}P_{x})_{2} compound is first suppressed, then the superconductivity dome emerges to an extended doping region but eventually it disappears at large x. With the help of a minimal two-orbital model for both BaFe_{2}As_{2} and BaFe_{2}P_{2}, together with the self-consistent lattice Bogoliubov-de Gennes (BdG) equation, we calculate the phase diagram against the P content x in which the doped isovalent P atoms are treated as impurities. Furthermore, we show that our numerical results can qualitatively compare with the experimental measurements.
High-pressure superconducting phase diagram of 6Li: isotope effects in dense lithium.
Schaeffer, Anne Marie; Temple, Scott R; Bishop, Jasmine K; Deemyad, Shanti
2015-01-01
We measured the superconducting transition temperature of (6)Li between 16 and 26 GPa, and report the lightest system to exhibit superconductivity to date. The superconducting phase diagram of (6)Li is compared with that of (7)Li through simultaneous measurement in a diamond anvil cell (DAC). Below 21 GPa, Li exhibits a direct (the superconducting coefficient, α, T(c) proportional M(-α), is positive), but unusually large isotope effect, whereas between 21 and 26 GPa, lithium shows an inverse superconducting isotope effect. The unusual dependence of the superconducting phase diagram of lithium on its atomic mass opens up the question of whether the lattice quantum dynamic effects dominate the low-temperature properties of dense lithium.
Iyetomi, H.; Ogata, S.; Ichimaru, S.
1989-07-01
Equations of state for dense carbon-oxygen (C-O) binary-ionic mixtures (BIM's) appropriate to the interiors of white dwarfs are investigated through Monte Carlo simulations, by solution of relevant integral equations andvariational calculations in the density-functional formalism. It is thereby shown that the internal energies of the C-O BIM solids and fluids both obey precisely the linear mixing formulas. We then present an accurate calculation of the phase diagram associated with freezing transitions in such BIM materials, resulting in a novel prediction of an azeotropic diagram. Discontinuities of the mass density across the azeotropic phase boundaries areevaluated numerically for application to a study of white-dwarf evolution.
Ideal structure of icosahedral Al-Cu-Li quasicrystals
NASA Astrophysics Data System (ADS)
Yamamoto, Akiji
1992-03-01
A structure model for the icosahedral Al-Cu-Li quasicrystal has been derived. This is described in six-dimensional space as a six-dimensional crystal, having four kinds of occupation domains with complicated polyhedral shape. A general structure-factor formula is derived for such polyhedral domains, and a simple description of the structure using the site symmetry is proposed. The model gives R factors of 0.076 and 0.085 for recent x-ray and neutron-single-crystal-diffraction data [Boissieu, Janot, Dubois, Audier, and Dubost, J. Phys. 3, 1 (1991)]. The structure consists of a large number of icosahedral clusters and linking atoms joining them. It leads to an ideal cubic R-Al-Cu-Li structure and a large number of other cubic crystals when appropriate phason strains are taken into account. Two structures, the ideal R-Al-Cu-Li structure and a fictitious structure with a period (1+ √5 )/2 times longer, are shown.
Phase diagram of the uniaxial and biaxial soft-core Gay-Berne model
NASA Astrophysics Data System (ADS)
Berardi, Roberto; Lintuvuori, Juho S.; Wilson, Mark R.; Zannoni, Claudio
2011-10-01
Classical molecular dynamics simulations have been used to explore the phase diagrams for a family of attractive-repulsive soft-core Gay-Berne models [R. Berardi, C. Zannoni, J. S. Lintuvuori, and M. R. Wilson, J. Chem. Phys. 131, 174107 (2009)] and determine the effect of particle softness, i.e., of a moderately repulsive short-range interaction, on the order parameters and phase behaviour of model systems of uniaxial and biaxial ellipsoidal particles. We have found that isotropic, uniaxial, and biaxial nematic and smectic phases are obtained for the model. Extensive calculations of the nematic region of the phase diagram show that endowing mesogenic particles with such soft repulsive interactions affect the stability range of the nematic phases, and in the case of phase biaxiality it also shifts it to lower temperatures. For colloidal particles, stabilised by surface functionalisation, (e.g., with polymer chains), we suggest that it should be possible to tune liquid crystal behaviour to increase the range of stability of uniaxial and biaxial phases (by varying solvent quality). We calculate second virial coefficients and show that they are a useful means of characterising the change in effective softness for such systems. For thermotropic liquid crystals, the introduction of softness in the interactions between mesogens with overall biaxial shape (e.g., through appropriate conformational flexibility) could provide a pathway for the actual chemical synthesis of stable room-temperature biaxial nematics.
A Preliminary Investigation of the Cr3Si-Mo Pseudo-Binary Phase Diagram
NASA Technical Reports Server (NTRS)
Dickerson, R. M.; Raj, S. V.; Locci, I. E.
1995-01-01
An investigation was undertaken to study the phase relations in Cr3Si alloyed with Mo varying from 10 to 83.5 wt. % of the material. Specimens were prepared from arc-melted buttons that were subsequently heat treated at 1673 K for 200 h and air quenched to room temperature to structures. Alloys containing more than 20 wt. % MO were primarily two-phase materials of M3Si and M5Si3, where M is (Cr,Mo). Three alloys contained less than 5% of a third phase, which also had the M5Si3 crystal structure. Differential thermal analysis (DTA) was performed on several specimens at temperatures up to 2073 K in order to determine a solidus curve for the M3Si phase. Since only one DTA peak was observed in each alloy, the M5Si3 phase must melt above 2073 K, the maximum temperature examined. A preliminary pseudo-binary phase diagram for (Cr,Mo)3Si and a portion of the 1673 K isothermal section of the Cr-Mo-Si ternary phase diagram are presented.
Phase diagram of the hard-core Yukawa fluid within the integral equation method.
El Mendoub, E B; Wax, J-F; Jakse, N
2006-11-01
In this study, the integral equation method proposed recently by Sarkisov [J. Chem. Phys. 114, 9496 (2001).], which has proved accurate for continuous potentials, is extended successfully to the hard sphere potential plus an attractive Yukawa tail. By comparing the results of thermodynamic properties, including the liquid-vapor phase diagram, with available simulation data, it is found that this method remains reliable for this class of models of interaction often used in colloid science.
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.
The ruthenium-yttrium system: An experimental calorimetric study with a phase diagram optimization
Selhaoui, N.; Bouirden, L.; Charles, J.; Gachon, J.C.; Kleppa, O.J.
1998-07-01
After an experimental determination of the standard enthalpies of formation of Ru{sub 0.67}Y{sub 0.33} and Ru{sub 0.286}Y{sub 0.714}, the Ru-Y system was numerically assessed with help of NANCYUN software to check the consistency between the experimental results and the phase diagram proposed in the literature.
Smith, D.H.; Johnson, G.K.
1995-07-06
Using several different compositions of the (pseudo)ternary amphiphile/oil/`water` system C{sub 6}H{sub 13}(OC{sub 2}H{sub 4}){sub 2}-OH/n-tetradecane/aqueous 10 mM NaCl, we show by means of electrical conductivity measurements that the temperature dependencies of the emulsion morphologies were consistent with predictions from isothermal dispersion morphology diagrams, thus contradicting phase inversion temperature ideas. 26 refs., 8 figs.
Phase diagram of epitaxial ferromagnets: Erbium (0001) on sapphire (112¯0)
NASA Astrophysics Data System (ADS)
Durfee, C. S.; Flynn, C. P.
2000-10-01
We have accurately determined the elastic state and the magnetic phase diagram of epitaxially clamped Er on Al2O3 through the range of strong bulk magnetostriction. The elastic free energy is too small to explain the observed change of the Curie point. The additional required energy of ˜5% of the self-energy for full perpendicular magnetization must arise from differences of domain configuration between the magnetized bulk and the film.
Study of charge-phase diagrams for coupled system of Josephson junctions
NASA Astrophysics Data System (ADS)
Hamdipour, M.; Shukrinov, Y. U. M.
2010-11-01
Dynamics of stacked intrinsic Josephson junctions (IJJ) in the high-Tc superconductors is theoretically investigated. We calculate the current-voltage characteristics (CVC) of IJJ and study the breakpoint region on the outermost branch of the CVC for the stacks with 9 IJJ. A method for investigation of the fine structure in CVC of IJJ based on the recording the "phase-charge" diagrams is suggested. It is demonstrated that this method reflects the main features of the breakpoint region.
Liquid-crystal phase diagrams of binary mixtures of hard spherocylinders.
Cinacchi, Giorgio; Mederos, Luis; Velasco, Enrique
2004-08-22
We have built the liquid crystal phase diagram of several binary mixtures of freely rotating hard spherocylinders employing a second-order virial density functional theory with Parsons scaling, suitably generalized to deal with mixtures and smectic phases. The components have the same diameter and aspect ratio of moderate value, typical of many mesogens. Attention has been paid to smectic-smectic demixing and the types of arrangement that rods can adopt in layered phases. Results are shown to depend on the aspect ratio of the individual components and on the ratio of their lengths. Smectic phases are seen not to easily mix together at sufficiently high pressures. Layered phases where the longer rods are the majority component have a smectic-A structure. In the opposite case, a smectic-A(2) phase is obtained where the shorter particles populate the layers and the longer ones prefer to stay parallel to the latter in the interlayer region.
Dark energy in six nearby galaxy flows: Synthetic phase diagrams and self-similarity
NASA Astrophysics Data System (ADS)
Chernin, A. D.; Teerikorpi, P.; Dolgachev, V. P.; Kanter, A. A.; Domozhilova, L. M.; Valtonen, M. J.; Byrd, G. G.
2012-09-01
Outward flows of galaxies are observed around groups of galaxies on spatial scales of about 1 Mpc, and around galaxy clusters on scales of 10 Mpc. Using recent data from the Hubble Space Telescope (HST), we have constructed two synthetic velocity-distance phase diagrams: one for four flows on galaxy-group scales and the other for two flows on cluster scales. It has been shown that, in both cases, the antigravity produced by the cosmic dark-energy background is stronger than the gravity produced by the matter in the outflow volume. The antigravity accelerates the flows and introduces a phase attractor that is common to all scales, corresponding to a linear velocity-distance relation (the local Hubble law). As a result, the bundle of outflow trajectories mostly follow the trajectory of the attractor. A comparison of the two diagrams reveals the universal self-similar nature of the outflows: their gross phase structure in dimensionless variables is essentially independent of their physical spatial scales, which differ by approximately a factor of 10 in the two diagrams.
Magnetic phase diagram of quasi-2D quantum Heisenberg antiferromagnets with XY anisotropy
NASA Astrophysics Data System (ADS)
Xiao, Fan; Landee, Christopher; Turnbull, Mark; Fortune, Nathanael; Hannahs, Scott
2012-02-01
The magnetic phase diagram of a quasi-2D quantum Heisenberg antiferromagnetic compound Cu(pz)2(ClO4)2 [1] has been determined by experimental measurements; TN shows a strong field dependence. The data reveal the presence of a small (0.5%) amount of XY anisotropy. QMC simulations have been performed to examine the role of the anisotropy and the interlayer exchange (') upon the phase diagram [2,3]. Comparison of the QMC results with the experimental phase diagram will be presented. [4pt] [1] F. Xiao, F. M. Woodward, C. P. Landee, M. M. Turnbull, C. Mielke, N. Harrison, T. Lancaster, S. J. Blundell, P. J. Baker, P. Babkevich, and F. L. Pratt. Phys. Rev. B, 79(13): 134412 (2009) [0pt] [2] A. Cuccoli, T. Roscilde, R. Vaia, and P. Verrucchi. Phys. Rev. B, 68(6):060402 (2003). [0pt] [3] A. Cuccoli, T. Roscilde, R. Vaia, and P. Verrucchi. Phys. Rev. Lett., 90(16): 167205 (2003).
Phase diagram of aggregation of oppositely charged colloids in salty water.
Zhang, R; Shklovskii, B I
2004-02-01
Aggregation of two oppositely charged colloids in salty water is studied. We focus on the role of Coulomb interaction in strongly asymmetric systems in which the charge and size of one colloid is much larger than the other one. In the solution, each large colloid (macroion) attracts a certain number of oppositely charged small colloids (Z-ion) to form a complex. If the concentration ratio of the two colloids is such that complexes are not strongly charged, they condense in a macroscopic aggregate. As a result, the phase diagram in a plane of concentrations of two colloids consists of an aggregation domain sandwiched between two domains of stable solutions of complexes. The aggregation domain has a central part of total aggregation and two wings corresponding to partial aggregation. A quantitative theory of the phase diagram in the presence of monovalent salt is developed. It is shown that as the Debye-Hückel screening radius r(s) decreases, the aggregation domain grows, but the relative size of the partial aggregation domains becomes much smaller. As an important application of the theory, we consider solutions of long double-helix DNA with strongly charged positive spheres (artificial chromatin). We also consider implications of our theory for in vitro experiments with the natural chromatin. Finally, the effect of different shapes of macroions on the phase diagram is discussed.
Gold-copper nano-alloy, "Tumbaga", in the era of nano: phase diagram and segregation.
Guisbiers, Grégory; Mejia-Rosales, Sergio; Khanal, Subarna; Ruiz-Zepeda, Francisco; Whetten, Robert L; José-Yacaman, Miguel
2014-11-12
Gold-copper (Au-Cu) phases were employed already by pre-Columbian civilizations, essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an important catalyst. The knowledge of the phase diagram is critical to understanding the performance of a material. However, experimental determination of nanophase diagrams is rare because calorimetry remains quite challenging at the nanoscale; theoretical investigations, therefore, are welcomed. Using nanothermodynamics, this paper presents the phase diagrams of various polyhedral nanoparticles (tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron) at sizes 4 and 10 nm. One finds, for all the shapes investigated, that the congruent melting point of these nanoparticles is shifted with respect to both size and composition (copper enrichment). Segregation reveals a gold enrichment at the surface, leading to a kind of core-shell structure, reminiscent of the historical artifacts. Finally, the most stable structures were determined to be the dodecahedron, truncated octahedron, and icosahedron with a Cu-rich core/Au-rich surface. The results of the thermodynamic approach are compared and supported by molecular-dynamics simulations and by electron-microscopy (EDX) observations. PMID:25338111
Gold-copper nano-alloy, "Tumbaga", in the era of nano: phase diagram and segregation.
Guisbiers, Grégory; Mejia-Rosales, Sergio; Khanal, Subarna; Ruiz-Zepeda, Francisco; Whetten, Robert L; José-Yacaman, Miguel
2014-11-12
Gold-copper (Au-Cu) phases were employed already by pre-Columbian civilizations, essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an important catalyst. The knowledge of the phase diagram is critical to understanding the performance of a material. However, experimental determination of nanophase diagrams is rare because calorimetry remains quite challenging at the nanoscale; theoretical investigations, therefore, are welcomed. Using nanothermodynamics, this paper presents the phase diagrams of various polyhedral nanoparticles (tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron) at sizes 4 and 10 nm. One finds, for all the shapes investigated, that the congruent melting point of these nanoparticles is shifted with respect to both size and composition (copper enrichment). Segregation reveals a gold enrichment at the surface, leading to a kind of core-shell structure, reminiscent of the historical artifacts. Finally, the most stable structures were determined to be the dodecahedron, truncated octahedron, and icosahedron with a Cu-rich core/Au-rich surface. The results of the thermodynamic approach are compared and supported by molecular-dynamics simulations and by electron-microscopy (EDX) observations.
Smith, D.H.; Johnson, G.K.
1995-12-31
Using several different compositions of the (pseudo)ternary amphiphile/oil/{open_quotes}water{close_quotes} system C{sub 6}H{sub 13}(OC{sub 2}H{sub 4}){sub 2}OH/n-tetradecane/aqueous 10 mM NaCl that form oil-rich top phases (J), water-rich bottom phases ({Beta}), and middle-phase microemulsions (m), we showed by means of electrical conductivity measurements that the temperature dependencies of the three-phase emulsion morphologies were consistent with predictions from isothermal dispersion morphology diagrams, thus contradicting ideas derived from the PIT (phase inversion temperature) model for two-phase emulsions. In particular, we formed three-phase emulsions in which either (1) the continuous phase was an oil-rich phase (actually, m) below the PIT and the water-rich phase ({Beta}) above that temperature; (2) the water-rich phase was continuous both below and above the PIT; or (3) oil-rich phase was the continuous phase both below and above the PIT.
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold
2016-01-01
Alkanethiolate monolayers on gold are important both for applications in nanoscience as well as fundamental studies of adsorption and self-assembly at metal surfaces. While considerable experimental effort has been put into understanding the phase diagram of these systems, theoretical work based on density functional theory (DFT) has long been hampered by the inability of conventional exchange-correlation functionals to describe dispersive interactions. In this work, we combine dispersion-corrected DFT calculations using the new vdW-DF-CX functional with the ab initio thermodynamics method to study the stability of dense standing-up and low-coverage lying-down phases on Au(111). We demonstrate that the lying-down phase has a thermodynamic region of stability starting from thiolates with alkyl chains consisting of n ≈ 3 methylene units. This phase emerges as a consequence of a competition between dispersive chain–chain and chain–substrate interactions, where the strength of the latter varies more strongly with n. A phase diagram is derived under ultrahigh-vacuum conditions, detailing the phase transition temperatures of the system as a function of the chain length. The present work illustrates that accurate ab initio modeling of dispersive interactions is both feasible and essential for describing self-assembled monolayers. PMID:27313813
Anisotropic Phase diagram of the Frustrated spin chain β-TeVO4
NASA Astrophysics Data System (ADS)
Weickert, F.; Jaime, M.; Harrison, N.; Scott, B. L.; Leitmae, A.; Heinmaa, L.; Stern, R.; Janson, O.; Berger, H.; Rosner, H.; Tsirlin, A. A.
We will present experimental as well as theoretical data on β-TeVO4 a candidate for the J1-J2 chain model with ferromagnetic J1 ~-18 K and antiferrromagnetic J2 ~48 K coupling constants. The T - H magnetic phase diagram is revealed by measurements of the magnetization, specific heat, magnetostriction, and thermal expansion on oriented single crystals at temperatures between 0.5 K and 50 K and in magnetic fields up to 50 T. The high field data were taken in a capacitor bank-driven pulsed magnet at NHMFL - LANL and complemented with measurements in a superconducting magnet. Our comprehensive study allows for the first time a detailed mapping of the phase diagram in both directions, H ll ab and H ll c. We find clear evidence for 5 different phases including full polarization of the magnetic moments above 23 T that is only weakly dependent on the crystal orientation. Surprisingly, the phase boundary at the saturation field splits into two distinct lines below 5 K. The magnetic phases occurring at fields below 10 T show significant magnetic anisotropy between H ll ab and H ll c. The nature of the different phases and regions in β-TeVO4 is still far from being understood, but our results will stimulate further research on this interesting model compound.
Quantum phase diagram of the generalized ionic Hubbard model for ABn chains
NASA Astrophysics Data System (ADS)
Torio, M. E.; Aligia, A. A.; Japaridze, G. I.; Normand, B.
2006-03-01
We investigate the ground-state phase diagram of the Hubbard model for the ABN-1 chain with filling 1/N , where N is the number of atoms per unit cell. In the strong-coupling limit, a charge transition takes place from a band insulator (BI) to a correlated insulator for increasing on-site repulsion U and positive on-site energy difference Δ (energy at A sites lower than at B sites). In the weak-coupling limit, a bosonization analysis suggests that for N>2 the physics is qualitatively similar to the case N=2 which has already been studied: an intermediate phase emerges, which corresponds to a bond-ordered ferroelectric insulator (FI) with spontaneously broken inversion symmetry. We have determined the quantum phase diagram for the cases N=3 and N=4 from the crossings of energy levels of appropriate excited states, which correspond to jumps in the charge and spin Berry phases, and from the change of sign of the localization parameter zLc . From these techniques we find that, quantitatively, the BI and FI phases are broader for N>2 than when N=2 , in agreement with the bosonization analysis. Calculations of the Drude weight and zLc indicate that the system is insulating for all parameters, with the possible exception of the boundary between the BI and FI phases.
Cluster Mean-Field Approach to the Steady-State Phase Diagram of Dissipative Spin Systems
NASA Astrophysics Data System (ADS)
Jin, Jiasen; Biella, Alberto; Viyuela, Oscar; Mazza, Leonardo; Keeling, Jonathan; Fazio, Rosario; Rossini, Davide
2016-07-01
We show that short-range correlations have a dramatic impact on the steady-state phase diagram of quantum driven-dissipative systems. This effect, never observed in equilibrium, follows from the fact that ordering in the steady state is of dynamical origin, and is established only at very long times, whereas in thermodynamic equilibrium it arises from the properties of the (free) energy. To this end, by combining the cluster methods extensively used in equilibrium phase transitions to quantum trajectories and tensor-network techniques, we extend them to nonequilibrium phase transitions in dissipative many-body systems. We analyze in detail a model of spin-1 /2 on a lattice interacting through an X Y Z Hamiltonian, each of them coupled to an independent environment that induces incoherent spin flips. In the steady-state phase diagram derived from our cluster approach, the location of the phase boundaries and even its topology radically change, introducing reentrance of the paramagnetic phase as compared to the single-site mean field where correlations are neglected. Furthermore, a stability analysis of the cluster mean field indicates a susceptibility towards a possible incommensurate ordering, not present if short-range correlations are ignored.
Gai, Jing-Gang; Zuo, Yuan
2012-06-01
Numerous studies suggest that two-phase morphology and thick interface are separately beneficial to the viscosity reduction and mechanical property maintainence of the matrix when normal molecular weight polymer (NMWP) is used for modification of ultrahigh molecular weight polyethylene (UHMWPE). Nevertheless, it is very difficult to obtain a UHMWPE/NMWP blend which may demonstrate both two-phase morphology and thick interface. In this work, dissipative particle dynamics simulations and Flory-Huggins theory are applied in predicting the optimum NMWP and the corresponding conditions, wherein the melt flowability of UHMWPE can be improved while its mechanical properties can also be retained. As is indicated by dissipative particle dynamics simulations and phase diagram calculated from Flory-Huggins theory, too small Flory-Huggins interaction parameter (χ) and molecular chain length of NMWP (N(NMWP)) may lead to the formation of a homogeneous phase, whereas very large interfacial tension and thin interfaces might also appear when parameters N(NMWP) and χ are too large. When these parameters are located in the metastable region of the phase diagram, however, two-phase morphology occurs and interfaces of the blends are extremely thick. Therefore, metastable state is found to be advisable for both the viscosity reduction and mechanical property improvement of the UHMWPE/NMWP blends.
Magnetic phase diagram of Sr1-xCaxCo2P2
NASA Astrophysics Data System (ADS)
Sugiyama, J.; Nozaki, H.; Umegaki, I.; Harada, M.; Higuchi, Y.; Ansaldo, E. J.; Brewer, J. H.; Imai, M.; Michioka, C.; Yoshimura, K.; Månsson, M.
2014-12-01
In order to study the phase diagram from a microscopic viewpoint, we have measured wTF- and ZF-μ+SR spectra for the Sr1-xCaxCo2P2 powder samples with x = 0, 0.2, 0.4, 0.5, 0.6, 0.8, and 1. Due to a characteristic time window and spatial resolution of μ+SR, the obtained phase diagram was found to be rather different from that determined by magnetization measurements. That is, as x increases from 0, a Pauli-paramagnetic phase is observed even at the lowest T measured (1.8 K) until x = 0.4, then, a spin-glass like phase appears at 0.5 <= x <= 0.6, and then, a phase with wide field distribution probably due to incommensurate AF order is detected for x = 0.8, and finally, a commensurate A-type AF ordered phase (for x = 1) is stabilized below TN ~ 80 K. Such change is most likely reasonable and connected to the shrink of the c-axis length with x, which naturally enhances the magnetic interaction between the two adjacent Co planes.
NASA Astrophysics Data System (ADS)
Taufour, Valentin; Kaluarachchi, Udhara S.; Kogan, Vladimir G.
2016-08-01
We consider the phase diagram of a ferromagnetic system driven to a quantum phase transition with a tuning parameter p . Before being suppressed, the transition becomes of the first order at a tricritical point, from which wings emerge under application of the magnetic field H in the T -p -H phase diagram. We show that the edge of the wings merge with tangent slopes at the tricritical point.
Unconventional T-H Phase Diagram in the Noncentrosymmetric Compound Yb2Fe12P7
NASA Astrophysics Data System (ADS)
Baumbach, R. E.; Hamlin, J. J.; Shu, L.; Zocco, D. A.; O'Brien, J. R.; Ho, P.-C.; Maple, M. B.
2010-09-01
The temperature-(T-)magnetic-field (H) phase diagram for the noncentrosymmetric compound YbFeP, determined from electrical resistivity (ρ), specific heat (C), and magnetization (M) measurements on single crystal specimens, is reported. This system exhibits a crossover from a magnetically ordered non-Fermi-liquid (NFL) phase at low H to another NFL phase at higher H. The crossover occurs near the value of H where the magnetic ordering temperature (TM) is no longer observable in C(T,H)/T and ρ(T,H), but not where TM extrapolates smoothly to T=0K at a possible quantum critical point (QCP). This indicates the occurrence of a quantum phase transition between the two NFL phases. The lack of a clear relationship between the extrapolated QCP and NFL behavior suggests an unconventional route to the NFL ground states.
Phase Diagram of the Frustrated Square-Lattice Hubbard Model: Variational Cluster Approach
NASA Astrophysics Data System (ADS)
Misumi, Kazuma; Kaneko, Tatsuya; Ohta, Yukinori
2016-06-01
The variational cluster approximation is used to study the frustrated Hubbard model at half filling defined on the two-dimensional square lattice with anisotropic next-nearest-neighbor hopping parameters. We calculate the ground-state phase diagrams of the model in a wide parameter space for a variety of lattice geometries, including square, crossed-square, and triangular lattices. We examine the Mott metal-insulator transition and show that, in the Mott insulating phase, magnetic phases with Néel, collinear, and spiral orders appear in relevant parameter regions, and in an intermediate region between these phases, a nonmagnetic insulating phase caused by the quantum fluctuations in the geometrically frustrated spin degrees of freedom emerges.
Phase diagram and critical properties in the Polyakov-Nambu-Jona-Lasinio model
Sousa, C. A. de; Costa, P.; Ruivo, M. C.; Hansen, H.
2011-05-23
We investigate the phase diagram of the so-called Polyakov-Nambu-Jona-Lasinio model at finite temperature and nonzero chemical potential with three quark flavours. Chiral and deconfinement phase transitions are discussed, and the relevant order-like parameters are analyzed. The results are compared with simple thermodynamic expectations and lattice data. A special attention is payed to the critical end point: as the strength of the flavour-mixing interaction becomes weaker, the critical end point moves to low temperatures and can even disappear.
Phase Diagram of the Antiferromagnetic Blume-Capel Model on Triangular Lattice
NASA Astrophysics Data System (ADS)
Park, Sojeong; Kwak, Wooseop
2016-08-01
We perform Monte-Carlo simulations of the anti-ferromagnetic (AF) spin-1 Blume- Capel (BC) model and the AF Ising model on triangular lattice. We estimate the exact critical magnetic fields for both models at zero temperature using the Wang-Landau sampling method. We also show the phase diagrams and the critical lines for the models using the joint density functions. We find that the shapes of critical lines for the models are identical, but the phase transitions across the critical lines are different.
Scratched-XY Universality and Phase Diagram of Disordered 1D Bosons in Optical Lattice
NASA Astrophysics Data System (ADS)
Yao, Zhiyuan; Pollet, Lode; Prokof'ev, Nikolay; Svistunov, Boris
The superfluid-insulator quantum phase transition in a 1D system with weak links belongs to the so-called scratched-XY universality class, provided the irrenormalizable exponent ζ characterizing the distribution of weak links is smaller than 2 / 3 . With a combination of worm-algorithm Monte Carlo simulations and asymptotically exact analytics, we accurately trace the position of the scratched-XY critical line on the ground-state phase diagram of bosonic Hubbard model at unity filling. In particular, we reveal the location of the tricritical point separating the scratched-XY criticality from the Giamarchi-Schulz one.
Magnetic phase diagram of the coupled triangular spin tubes for CsCrF4
NASA Astrophysics Data System (ADS)
Seki, Kouichi; Okunishi, Kouichi
2015-06-01
Using Monte Carlo simulations, we explore the magnetic phase diagram of triangular spin tubes coupled with a ferromagnetic intertube interaction for CsCrF4. The planar structure of the coupled tubes is topologically equivalent to the kagome-triangular lattice, which induces nontrivial frustration effects in the system. We particularly find that, depending on the intertube coupling, various ordered phases are actually realized, such as incommensurate order, ferromagnetic order, and cuboc order, which is characterized by the noncoplanar spin structure of the 12 sublattices accompanying the spin chirality breaking. We also discuss the relevance of the results to recent experiments on CsCrF4.
The ammonia-water phase diagram and its implications for icy satellites
NASA Technical Reports Server (NTRS)
Johnson, M. L.; Nicol, M.
1986-01-01
A Holzapfel-type diamond anvil cell is used to determine the NH3 - H2O phase diagram in the region from 0 to 33 mole percent NH3, 240 to 370 K, and 0 to 5 GPa. The following phases were identified: liquid; water ices Ih, III, V, VI, VII, and VIII; ammonia monohydrate, NH3.H2O; and ammonia dihydrate NH3.2H2O. Ammonia dihydrate becomes prominent at moderate pressures (less than 1 GPa), with planetologically significant implications, including the possibility of layering in Titan's magma ocean.
Tuning the phase diagrams: the miscibility studies of multilactate liquid crystalline compounds
NASA Astrophysics Data System (ADS)
Bubnov, Alexej; Tykarska, Marzena; Hamplová, Věra; Kurp, Katarzyna
2016-09-01
Design of binary and multicomponent liquid crystalline mixtures is a very powerful tool to reach the desired self-assembling properties. Beyond many advantages, this method has a distinct negativity - it is very material-consuming. While working with unique chiral materials in the research laboratory, this problem can be solved by applying miscibility study by the contact preparation method. In this work, the miscibility studies of lactic acid derivatives and non-chiral/chiral liquid crystalline molecules of different structure have been done in order to establish the phase diagrams. Special attention is focused on the ferro(antiferro)electric smectic phases.
Phase Diagram of Two-Dimensional Polar Condensates in a Magnetic Field
James, A. J. A.; Lamacraft, A.
2011-04-08
Spin-1 condensates in the polar (antiferromagnetic) phase in two dimensions are shown to undergo a transition of the Ising type, in addition to the expected Kosterlitz-Thouless (KT) transition of half-vortices, due to the quadratic Zeeman effect. We establish the phase diagram in terms of temperature and the strength of the Zeeman effect using Monte Carlo simulations. When the Zeeman effect is sufficiently strong, the Ising and KT transitions meet. For very strong Zeeman field the remaining transition is of the familiar integer KT type.
Sobrerol enantiomers and racemates: solid-state spectroscopy, thermal behavior, and phase diagrams.
Bettinetti, G; Giordano, F; Fronza, G; Italia, A; Pellegata, R; Villa, M; Ventura, P
1990-06-01
The characterization of the solid state of sobrerol enantiomers and racemates has been accomplished by a number of techniques on solid phase such as thermal analysis (DSC) and spectroscopy (IR, 13C NMR, and X-ray diffraction both on powders and on single crystal). Experimental and theoretical binary phase diagrams of cis- and trans-sobrerol enantiomers and their mixtures have been drawn and are discussed. Thermal analysis allowed, moreover, the detection of cis racemate polymorphism. Finally, the quantitative analysis of the cis racemate as an impurity of the trans racemate by means of microcalorimetric determinations is reported.
Phase Diagram of the One-Dimensional t-U-J Model with On-Bond Repulsion at Half Filling
NASA Astrophysics Data System (ADS)
Ding, Hanqin; Wang, Yanshen
By using the bosonization approach and the renormalization group (RG) technique, we study the half-filled band one-dimensional t-U-J model with additional on-bond repulsion (W>0) in the weak-coupling regime. The presence of on-bond repulsion is responsible for realization of a metallic phase in the system, and the phase diagram is strongly controlled by the symmetry of the model. By analyzing the RG flow diagram and comparing order parameters, the phase boundaries are determined and the structure of the phase diagram is clarified. In the case of SU(2) ⊗ SU(2) symmetry, the phase diagram consists of a metallic phase characterized by a Luttinger liquid (LL) and two insulting phases characterized by the degenerate spin-density-wave (SDW) and the bond-charge-density-wave (BCDW). In the SU(2) ⊗ U(1)-symmetric case, the phase diagram contains two metallic phases: a LL and a Luther-Emery phase, and three insulating phases: the transverse SDW (SDW±), the longitudinal SDW (SDWz) and the dimerized BCDW. The insulating charge-density-wave and bond-spin-density-wave (BSDW) phases are always suppressed in the ground state. In addition, the system show a long-ranged order in the BCDW and SDWz phases.
Thermochemistry and phase diagram studies in the copper(indium,gallium)selenium system
NASA Astrophysics Data System (ADS)
Ider, Muhsin
Polycrystalline Cu(In,Ga)Se2 and related semiconductors show great potential as alternative materials in production of high efficiency solar cells. This dissertation reports the experimental determination of Gibbs energy changes and phase diagram calculations for selected sections of the Cu-Ga-In-Se system. The Gibbs energy changes were measured with solid-state electrochemical cells and this data along with selected literature data were assessed and model parameters suggested. The homogeneity range of beta-Cu2-xSe was measured by coulometric titration and the thermodynamic properties for defect species estimated. The composition difference between the Se-rich and the Cu-rich boundaries was measured at 900K. A defect model was developed based on vacancy formation on the Cu sublattice. The gas phase equilibrium data for Cu-Se system and the results of a recent assessment of selenium unary system were used to predict defect concentrations. A thermodynamic description of the Cu2Se-In2Se 3 was obtained by optimization of the available phase equilibrium and thermodynamic information along with the direct results of EMF experiments. The Gibbs energy of formation of alpha-CuInSe2 was directly measured by a solid oxide galvanic cell experiment. The transformation enthalpy and Gibbs energy data for CuIn3Se5 and CuIn5Se 8 were estimated. The Redlich-Kister model with a 3-coefficient expression was employed to define the Gibbs energy of the liquid phase. The intermediate beta-CuIn 3Se5 and gamma-CuIn5Se8 phases were modeled with a 2-coefficient expansion of the Redlich-Kister model. The alpha and delta modifications of CuInSe2 phases were modeled with a specific sublattice model. A reasonable agreement between the model calculated values and the thermodynamic phase equilibrium data was achieved. The thermochemistry and phase diagram of GaSe system was critically studied. The activity of Ga was measured along the liquidus between 800--1000K. Selected invariant phase transition
Pulling at the fabric of the exotic phase diagram for a simple 2D model
NASA Astrophysics Data System (ADS)
Almudallal, Ahmad; Saika-Voivod, Ivan; Buldyrev, Sergey
2014-03-01
We use computer simulation to study a simple, two-dimensional off-lattice model that was originally devised to understand the anomalous properties of water. The model comprises core-softened disks interacting through a repulsive square shoulder located inside a longer attractive square well. In calculating the phase diagram for the model we discover that the system exhibits the truly remarkable phenomenon of inverse melting, for which the system crystallizes upon isobaric heating, over a small range in pressure. Despite occurring in two dimensions, the melting transition is first order and to a liquid, rather than to a hexatic or quasicrystal phase. We find that by increasing the extent of the shoulder, we increase the pressure range over which inverse melting occurs. But as this range increases, the stability fields of other crystal phases must bend to accommodate the changing inverse melting line. This continues until the phase diagram breaks, with a triple point disappearing, new phases appearing, and a channel of liquid stability to low temperatures forming. We acknowledge support from NSERC, ACEnet, CFI and the Dr. Bernard W. Gamson Computational Science Center at Yeshiva College.
Phase diagram calculations of the UPuN system with carbon and oxygen impurities
NASA Astrophysics Data System (ADS)
Sood, D. D.; Agarwal, R.; Venugopal, V.
1997-08-01
The most common method for the preparation of mixed nitride fuels is the carbothermic reduction of a UO 2 + PuO 2 + C mixture in a nitrogen atmosphere. A mixed nitride fuel thus formed has carbon and oxygen impurities which are kept well below 5000 ppm. For a given overall composition of the nitride fuel and the temperature, the present work calculates the stable phases in equilibrium and the amounts of those phases. These calculations are based on the principle of mass balance and minimization of the Gibbs free energy for the system. The Gibbs free energy of formation of the binary compounds UN, PuN, UO, PUO, UC, PUC, UO 2, PuO 2 and UN 1.5 are used for the calculations. In general, the binary compounds are assumed to form ideal solid solutions, but in certain cases, available or estimated interaction parameters were used to see the effect of deviation from the ideal solution assumption on the phase diagram. Partial phase diagrams of (U, Pu)CN were drawn for different oxygen impurity concentrations at various temperatures. Comparison with the experimental data available in the literature is carried out. Based on these calculations it is suggested that a separate oxide phase has to be left deliberately in the mixed nitride fuel matrix during preparation to ensure fuel clad chemical compatibility.
Magnetic phase diagram of non-magnetic few-electron quantum dot molecules
NASA Astrophysics Data System (ADS)
Ribeiro-Santos, D., Jr.; Qu, Fanyao; Lopez-Richard, V.; Marques, G. E.
2012-02-01
A pathway to design non-magnetic artificial molecules which display controllable magnetic properties is addressed theoretically by studying the effects of in-plane electrical field, spin-orbit interaction (SOI) and geometrical parameters on the magnetic phase transitions in few-electron lateral double quantum dots (DQDs). We demonstrate the tunability of the magnetic phase diagram of two-electron DQDs as the system is changed from a molecule to an atom, in both weak and strong SOI regimes. We find an unusual jump in the magnetization and an asymmetric peak of the magnetic susceptibility. In addition, both the asymmetric susceptibility peak position and the magnetic phase diagram are strongly dependent on the interdot tunnel coupling, which can be tuned effectively by changing repulsive barrier voltage and/or interdot distance, the number of electrons and the SOI strength. With increasing interdot tunnel-coupling strength, for instance, the rate of paramagnetic-to-diamagnetic phase area increases. The SOI makes the paramagnetic phase more stable under magnetic field. Moreover, the effects of geometry deviation on the electronic structure and magnetic property of the DQD are also discussed.
Phase diagram and reentrance for the 3D Edwards-Anderson model using information theory
NASA Astrophysics Data System (ADS)
Cortez, V.; Saravia, G.; Vogel, E. E.
2014-12-01
Data compressor techniques are used to study the phase diagram of the generalized Edwards-Anderson model in three dimensions covering the full range of mixture between ferromagnetic (concentration 1-x) and antiferromagnetic interactions (concentration x). The recently proposed data compressor wlzip is used to recognize criticality by the maximum information content in the files storing the simulation processes. The method allows not only the characterization of the ferromagnetic to paramagnetic (FP) transition (x<0.22, or x>0.78) but also it equally well yields the spin-glass to paramagnetic (SP) transition (0.22
Phase diagram of the CF{sub 4} monolayer and bilayer on graphite
Thomas, Petros; Hess, George B.
2014-05-21
We report an experimental study of physisorbed monolayers and bilayers of CF{sub 4} on graphite using infrared reflection absorption spectroscopy supplemented by ellipsometry. The symmetric C–F stretch mode ν{sub 3} near 1283 cm{sup −1} in the gas is strongly blue shifted in the film by dynamic dipole coupling. This blue shift provides a very sensitive measure of the inter-molecular spacing in the monolayer and, less directly, in the bilayer. We find that important corrections are necessary to the volumetric coverage scales used in previous heat capacity and x-ray diffraction studies of this system. This requires quantitative and some qualitative changes to the previously proposed phase diagram. We find evidence for a new phase transition in the middle of the hexagonal incommensurate region and construct new phase diagrams in both the variables coverage-temperature and chemical potential-temperature. We determine the compressibility and thermal expansion in the low-pressure hexagonal incommensurate phase and values for the entropy change in several phase transitions. Below about 55 K there is evidence of solution of up to 7% of an impurity, most likely CO, in our monolayer but not the bilayer film.
γ- and α-Ce phase diagram: First-principle calculation
NASA Astrophysics Data System (ADS)
Lin, Zhang; Ying-Hua, Li; Xue-Mei, Li; Zu-Gen, Zhang; Xiang-Ping, Ye; Ling-Cang, Cai
2016-03-01
Controversies about the phase diagram for the isostructural γ ↔ α phase transition of cerium have long been standing out for several decades. To seek insight into the problems, high-precision equations of state (EOS) for γ- and α-cerium are constructed based on first-principle calculation. Versus previous works, the strong anharmonic effects of ion vibration and the variation of magnetism of γ-cerium are stressed. The new EOS generally agrees well with experimental data regarding thermodynamics, phase diagrams, and phase transitions. However, new EOS predicts that another part of phase boundary in pressure-temperature space may exist except for the commonly known boundary. In addition, the well-known critical point seems to be a critical point for γ-cerium to translate from a stable state to an unstable state. Project supported by the National Natural Science Foundation of China (Grant Nos. 11272293 and U1230201), the Defense Industrial Technology Development Program (Grant No. B1520132001), and the Foundation of National Key Laboratory of Shock Wave and Detonation Physics of China (Grant No. 9140C670301140C67283).
Modulated systems in external fields: Conditions for the presence of reentrant phase diagrams
NASA Astrophysics Data System (ADS)
Mendoza-Coto, Alejandro; Billoni, Orlando V.; Cannas, Sergio A.; Stariolo, Daniel A.
2016-08-01
We introduce a coarse-grained model capable of describing the phase behavior of two-dimensional ferromagnetic systems with competing exchange and dipolar interactions, as well as an external magnetic field. An improved expression for the mean-field entropic contribution allows us to compute the phase diagram in the whole temperature versus external field plane. We find that the topology of the phase diagram may be qualitatively different depending on the ratio between the strength of the competing interactions. In the regime relevant for ultrathin ferromagnetic films with perpendicular anisotropy we confirm the presence of inverse-symmetry breaking from a modulated phase to a homogeneous one as the temperature is lowered at constant magnetic field, as reported in experiments. For other values of the competing interactions we show that reentrance may be absent. Comparing thermodynamic quantities in both cases, as well as the evolution of magnetization profiles in the modulated phases, we conclude that the reentrant behavior is a consequence of the suppression of domain wall degrees of freedom at low temperatures at constant fields.
Phase Diagram in a Random Mixture of Two Antiferromagnets with Competing Spin Anisotropies. I
NASA Astrophysics Data System (ADS)
Someya, Yoshiko
1981-12-01
The phase diagram of a random mixture of two antiferromagnets with competing spin anisotropies (A1-xBx) has been analyzed by extending the theory of Matsubara and Inawashiro, and Oguchi and Ishikawa. In the model assumed, the anisotropy energies are expressed by the anisotropic exchange interactions. According to this formulation, it has been shown that the concentration dependence of TN becomes a function of \\includegraphics{dummy.eps}, where P, Q=A, B; SP is a magnitude of P-spin, and JPQη is a η component of exchange integral between P- and Q-spin). Further, the phase boundary between an AF phase and an OAF (oblique antiferromagnetic) phase at T{=}0 K has been shown to be determined by α({\\equiv}SB/SA), if \\includegraphics{dummy.eps} are given. The obtained phase diagrams for Fe1-xCoxCl2, K2Mn1-xFexF4 and Fe1-xCoxCl2\\cdot2H2O are compared with the experimental ones.
The structure and phase diagram of Langmuir films of alcohols on mercury.
Kraack, H; Ocko, B M; Pershan, P S; Sloutskin, E; Tamam, L; Deutsch, M
2004-06-22
The coverage-dependent phase behavior of molecular films of alcohols (CH3(CH2)n-2CH2OH, denoted as CnOH) on mercury was studied for chain lengths 8 < or = n < or = 28, using surface tensiometry and surface specific X-ray methods. Phases with surface-normal-oriented molecules are found at high coverage, showing the CS, S, and LS phases found also on water. Phases comprising surface parallel molecules, which do not exist on water, are found here at low coverage. For the lowest coverage a two-dimensional gas phase is found, followed, upon increasing the coverage, by an n-dependent sequence of condensed phases of up to four layers of surface-parallel molecules before converting to the surface-normal phases. In contrast with the surface-normal phases, all of the surface-parallel phases are found to lack long-range order in the surface-parallel direction. Adsorption energies are derived from the phase diagram for the alkyl chain and the alcohol headgroup.
Phase diagram of rod-coil diblock copolymer melts by self-consistent field theory
NASA Astrophysics Data System (ADS)
Yan, Dadong; Tang, Jiuzhou; Jiang, Ying; Zhang, Xinghua; Chen, Jeff
A unified phase diagram is presented for rod-coil diblock copolymer melts in the isotropic phase regime as a function of the asymmetric parameter. The study is based on free-energy calculation, which incorporates three-dimensional spatial variations of the volume fraction with angular dependence. The wormlike-chain model is used in a self-consistent field treatment. Body-centered cubic, A15, hexagonal, gyroid, and lamellar structures where the rod segments are packed inside the convex rod-coil interface are found stable. As the conformational asymmetric parameter increases, the A15 phase region expands and the gyroid phase region reduces. The stability of the structures is analyzed by concepts such as packing frustration, spinodal limit, and interfacial curvature.
Phase Diagram for a Bose-Einstein Condensate Moving in an Optical Lattice
Mun, Jongchul; Medley, Patrick; Campbell, Gretchen K.; Marcassa, Luis G.; Pritchard, David E.; Ketterle, Wolfgang
2007-10-12
The stability of superfluid currents in a system of ultracold bosons was studied using a moving optical lattice. Superfluid currents in a very weak lattice become unstable when their momentum exceeds 0.5 recoil momentum. Superfluidity vanishes already for zero momentum as the lattice deep reaches the Mott insulator (MI) phase transition. We study the phase diagram for the disappearance of superfluidity as a function of momentum and lattice depth between these two limits. Our phase boundary extrapolates to the critical lattice depth for the superfluid-to-MI transition with 2% precision. When a one-dimensional gas was loaded into a moving optical lattice a sudden broadening of the transition between stable and unstable phases was observed.
NASA Astrophysics Data System (ADS)
Clay, Raymond; Morales, Miguel; Bonev, Stanimir
Lithium at ambient conditions is the simplest alkali metal and exhibits textbook nearly-free electron character. However, increased core/valence electron overlap under compression leads to surprisingly complex behavior. Dense lithium is known to posses a maximum in the melting line, a metal to semiconductor phase transition around 80GPa, reemergent metallicity around 120GPa, and low coordination solid and liquid phases. In addition to its complex electronic structure at high pressure, the atomic mass of lithium is low enough that nuclear quantum effects could have a nontrivial impact on its phase diagram. Through a combination of density functional theory based path-integral and classical molecular dynamics simulations, we have investigated the impact of both nuclear quantum effects and anharmonicity on the melting line and solid phase boundaries. Additionally, we have determined the robustness of previously predicted tetrahedral clustering in the dense liquid to the inclusion of nuclear quantum effects and approximate treatment of electronic exchange-correlation effects.
Multiple extrema in the intermolecular potential and the phase diagram of protein solutions.
Brandon, Simon; Katsonis, Panagiotis; Vekilov, Peter G
2006-06-01
Recent experiments have revealed several surprising features of the phase equilibria in protein solutions: liquid-liquid phase separation which is, in some cases, metastable with respect to the liquid-solid equilibrium, and in others-unobservable; widely varying crystallization enthalpies, including completely athermal crystallization; the co-existence of several crystalline polymorphs; and others. Other studies have shown that the solvent molecules at the hydrophobic and polar patches on the protein molecular surfaces are structured, introducing repulsive forces at surface separations equal to several water molecule sizes. In search of a causal link between the latter and former findings, we apply Monte Carlo simulation techniques in the investigation of phase diagrams associated with globular biological molecules in solution. We account for the solvent structuring via short-range isotropic two-body intermolecular potentials exhibiting multiple extrema. We show that the introduction of a repulsive maximum or a secondary attractive minimum at separations longer than the primary attractive minimum has dramatic effects on the phase diagram: liquid-liquid separation curves are driven to lower or higher temperatures, the sensitivity of the solubility curve (liquidus) to temperature, i.e., the enthalpy of crystallization, is significantly reduced or enhanced, metastable liquid-liquid separation may become stable and vice versa, and both low- and high-density crystalline phases are observed. The similarity of these features of the simulated phase behavior to those observed experimentally suggests that at least some of the mysteries of the protein phase equilibria may be due to the structuring of the solvent around the protein molecular surfaces. Another conclusion is that at least some of the dense liquids seen in protein solutions may be stable and not metastable with respect to a solid phase.
Evaluation of the microstructure of Al-Cu-Li-Ag-Mg Weldalite (tm) alloys, part 4
NASA Technical Reports Server (NTRS)
Pickens, Joseph R.; Kumar, K. S.; Brown, S. A.; Gayle, Frank W.
1991-01-01
Weldalite (trademark) 049 is an Al-Cu-Li-Ag-Mg alloy designed to have ultrahigh strength and to serve in aerospace applications. The alloy displays significantly higher strength than competitive alloys in both naturally aged and artificially aged tempers. The strengthening phases in such tempers have been identified to, in part, explain the mechanical properties attained. In general, the alloy is strengthened by delta prime Al3Li and Guinier-Preston (GP) zones in the naturally aged tempers. In artificially aged tempers in slightly underaged conditions, strengthening is provided by several phases including GP zones, theta prime Al2Cu, S prime Al2CuMg, T(sub 1) Al2CuLi, and possibly a new phase. In the peak strength artificially aged tempers, T(sub 1) is the predominant strengthening phase.
Vapour-liquid phase diagram for an ionic fluid in a random porous medium.
Holovko, M F; Patsahan, O; Patsahan, T
2016-10-19
We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard spheres, the so-called restricted primitive model (RPM). Considering the matrix-fluid system as a partly-quenched model, we develop a theoretical approach which combines the method of collective variables with the extension of the scaled-particle theory (SPT) for a hard-sphere fluid confined in a disordered hard-sphere matrix. The approach allows us to formulate the perturbation theory using the SPT for the description of the thermodynamics of the reference system. The phase diagrams of the RPM in matrices of different porosities and for different size ratios of matrix and fluid particles are calculated in the random-phase approximation and also when the effects of higher-order correlations between ions are taken into account. Both approximations correctly reproduce the basic effects of porous media on the vapour-liquid phase diagram, i.e. with a decrease of porosity the critical point shifts towards lower fluid densities and lower temperatures and the coexistence region gets narrower. For the fixed matrix porosity, both the critical temperature and the critical density increase with an increase of size of matrix particles and tend to the critical values of the bulk RPM. PMID:27548356
Vapour-liquid phase diagram for an ionic fluid in a random porous medium
NASA Astrophysics Data System (ADS)
Holovko, M. F.; Patsahan, O.; Patsahan, T.
2016-10-01
We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard spheres, the so-called restricted primitive model (RPM). Considering the matrix-fluid system as a partly-quenched model, we develop a theoretical approach which combines the method of collective variables with the extension of the scaled-particle theory (SPT) for a hard-sphere fluid confined in a disordered hard-sphere matrix. The approach allows us to formulate the perturbation theory using the SPT for the description of the thermodynamics of the reference system. The phase diagrams of the RPM in matrices of different porosities and for different size ratios of matrix and fluid particles are calculated in the random-phase approximation and also when the effects of higher-order correlations between ions are taken into account. Both approximations correctly reproduce the basic effects of porous media on the vapour-liquid phase diagram, i.e. with a decrease of porosity the critical point shifts towards lower fluid densities and lower temperatures and the coexistence region gets narrower. For the fixed matrix porosity, both the critical temperature and the critical density increase with an increase of size of matrix particles and tend to the critical values of the bulk RPM.
Phase diagram for Bi1-xCaxMnO3 (x < 0.5)
NASA Astrophysics Data System (ADS)
Qin, Yuhai; Tyson, Trevor; Cheong, Sang-Wook; Xu, Xiaonong
2007-03-01
The multiferroic BiMnO3 system, in which ferroelectronic and ferromagnetic orders can coexist, has attracted much research work in the past years for its potential technological applications. For the more general system Bi1-xCaxMnO3, the phase diagram for the Ca rich region (x > 0.4) has been established [1]. In order to understand the multiferroic behavior near the x=0 system, the hole-doped region (0
Phase Diagram Calculation and Analyze on Cast High-Boron High-Speed Steel
NASA Astrophysics Data System (ADS)
Yang, Yong-wei; Fu, Han-guang; Lei, Yong-ping; Wang, Kai-ming; Zhu, Li-long; Jiang, Liang
2016-02-01
The equilibrium phases of high-boron high-speed steel whose compositions are 0-3.0% B, 0.2-0.8% C, 4.0-8.0% Cr, 2.0-4.0% Mo, 0.5-1.5% Al, 0.5-1.5% Si, 0-1.0% Mn, and 0.5-1.5% V were calculated and vertical section pseudo-binary phase diagrams were drawn by Thermo-Calc software. The phase transformation and carbides precipitation temperatures were measured by using differential scanning calorimetry. The type of carbides and matrix of the as-cast specimens were determined by using x-ray diffraction. Meanwhile, the shape and the number of carbides in the different specimens were detected by using optical microscope and scanning electron microscope. The influence of boron, carbon, aluminum, and chromium elements on equilibrium phase diagrams was discussed. The calculation results obtained from Thermo-Calc software are agreed with the ones from experiments. This work provides a practical method for engineers and researchers in related areas.
Microstructural changes to AlCu6Ni1 alloy after prolonged annealing at elevated temperature.
Wierzbińska, M; Sieniawski, J
2010-03-01
This work presents results of microstructure examination of AlCu(6)Ni(1) aluminium alloy. The commercial AlCu(4)Ni(2)Mg(2) (M-309) alloy is widely used for elements of aircraft and automotive engines. Modification its chemical composition was aimed at improving the stability of mechanical properties of the alloy subjected to long-term exposure to high temperature. The alloy after standard T6 heat treatment (solution heat treated at 818 K/10 h/water quenched followed by ageing at 498 K/8 h/air cooled) was annealed for 150 h at elevated temperature of 573 K corresponding to the maximum value at which structural elements of jet piston engines made of aluminium alloys operate. It was found that applied heat treatment caused an increasing in the particles of hardening phase (theta'-Al(2)Cu) size. The significant growth of the length of theta'-Al(2)Cu precipitations was observed in particularly. Nevertheless, it did not strongly result in change of its shape - the 'crystallites' and 'rods' were still characteristic of hardening phase morphology. The phenomena of the growth of theta'-Al(2)Cu precipitates caused decreasing the mechanical properties of the alloy, what is the subject of further investigations by the authors.
The solidification microstructure of Al-Cu-Si alloys metal matrix composites
Garbellini, O.; Palacio, H.; Biloni, H.
1998-12-31
The relationship between solidification microstructure and fluidity in MMC was studied. The composites were fabricated by infiltration of liquid metal into a alumina SAFFIL fibers preform under a gas pressure, using alloys of the AlCuSi system as matrices. The fluidity was measured in terms of classic foundry practice (i.e., the distance of flow liquid metal into the preform, while solidifying). The characterization of solidification microstructure in the cast composite was analyzed and correlated with the results of fluidity. The attention was particularly focused on such effects as the presence or absence of selective nucleation, the refinement of certain solidifying phases in the presence of fibers and their influence on microstructure formation and segregation of certain elements present in the liquid at the fiber matrix interface. By comparing reinforced and non reinforced zones, it was shown that the presence of fibers resulted in a refinement of the dendritic arm spacing of the {alpha}Al phase, with nucleation of Si on the fibers and without nucleation of primary Al dendrites. The results were discussed and compared with the microstructures and fluidity test of the unreinforced Al-Cu-Si alloys.
Microstructural changes to AlCu6Ni1 alloy after prolonged annealing at elevated temperature.
Wierzbińska, M; Sieniawski, J
2010-03-01
This work presents results of microstructure examination of AlCu(6)Ni(1) aluminium alloy. The commercial AlCu(4)Ni(2)Mg(2) (M-309) alloy is widely used for elements of aircraft and automotive engines. Modification its chemical composition was aimed at improving the stability of mechanical properties of the alloy subjected to long-term exposure to high temperature. The alloy after standard T6 heat treatment (solution heat treated at 818 K/10 h/water quenched followed by ageing at 498 K/8 h/air cooled) was annealed for 150 h at elevated temperature of 573 K corresponding to the maximum value at which structural elements of jet piston engines made of aluminium alloys operate. It was found that applied heat treatment caused an increasing in the particles of hardening phase (theta'-Al(2)Cu) size. The significant growth of the length of theta'-Al(2)Cu precipitations was observed in particularly. Nevertheless, it did not strongly result in change of its shape - the 'crystallites' and 'rods' were still characteristic of hardening phase morphology. The phenomena of the growth of theta'-Al(2)Cu precipitates caused decreasing the mechanical properties of the alloy, what is the subject of further investigations by the authors. PMID:20500428
NASA Astrophysics Data System (ADS)
Ertaş, Mehmet; Keskin, Mustafa
2015-11-01
In this study we used the path probability method (PPM) to calculate the dynamic phase diagrams of a ferrimagnetic mixed spin-(1/2, 1) Ising system under an oscillating magnetic field. One of the main advantages of the PPM over the mean-field approximation and the effective-field theory based on Glauber-type stochastic dynamics is that it contains two rate constants which are very important for studying dynamic behaviors. We present the dynamic phase diagrams in the reduced magnetic field amplitude and reduced temperature plane and the twelve main different topological types of the phase diagrams are obtained. The phase diagrams contain paramagnetic (p), ferrimagnetic (i) and i + p mixed phases. They also exhibit a dynamic tricritical and reentrant behavior as well as the dynamic double critical end point (B), critical end point (E), quadruple point (QP) and triple point (TP). The dynamic phase diagrams are compared and discussed with the phase diagrams obtained in previous works within the mean-field approximation and the effective-field theory based on Glauber-type stochastic dynamics.
Phase diagram of a cyclic predator-prey model with neutral-pair exchange.
Guisoni, Nara C; Loscar, Ernesto S; Girardi, Mauricio
2013-08-01
In this paper we obtain the phase diagram of a four-species predator-prey lattice model by using the proposed gradient method. We consider cyclic transitions between consecutive states, representing invasion or predation, and allowed the exchange between neighboring neutral pairs. By applying a gradient in the invasion rate parameter one can see, in the same simulation, the presence of two symmetric absorbing phases, composed by neutral pairs, and an active phase that includes all four species. In this sense, the study of a single-valued interface and its fluctuations give the critical point of the irreversible phase transition and the corresponding universality classes. Also, the consideration of a multivalued interface and its fluctuations bring the percolation threshold. We show that the model presents two lines of irreversible first-order phase transition between the two absorbing phases and the active phase. Depending on the value of the system parameters, these lines can converge into a triple point, which is the beginning of a first-order irreversible line between the two absorbing phases, or end in two critical points belonging to the directed percolation universality class. Standard simulations for some characteristic values of the parameters confirm the order of the transitions as determined by the gradient method. Besides, below the triple point the model presents two standard percolation lines in the active phase and above a first-order percolation transition as already found in other similar models.
Equilibrium Phase Diagrams for Stranski-Krastanov Structure Mode of III V Ternary Quantum Dots
NASA Astrophysics Data System (ADS)
Nakajima, Kazuo
1999-04-01
The strain, surface and interfacial energies of III V ternary systems were calculated for three kinds of structure modes: the Frank-van der Merwe (FM) mode, the Stranski-Krastanov (SK) mode and the Volmer-Weber (VW) mode. The free energy for each mode was estimated as functions of the thickness and composition or lattice misfit. Through comparison of the free energy of each mode, it was found that the thickness-composition phase diagrams of III V ternary systems can be determined only by considering the balance of the free energy and three kinds of structure modes appear in the phase diagrams. The SK mode appears only when the lattice misfit is large and/or the lattice layer is thick. The VW mode appears when the lattice misfit is large and the lattice layer is thin and only in the InPSb/InP and GaPSb/GaP systems which have the largest lattice misfit of III V ternary systems. The stable region of the SK mode in the GaPSb/GaP and InPSb/InP phase diagrams is largest of all because the composition dependence of the strain energy of these systems is stronger than that of the other systems. The critical number of lattice layers below which two-dimensional (2D) layers precede the three-dimensional (3D) nucleation in the SK mode at x=1.0 depends on the lattice misfit. In the InPSb/InP system, the smallest number of 2D layers precede the 3D nucleation in the SK mode.
Phase diagram of growth mode for the SiGe/Si heterostructure system with misfit dislocations
NASA Astrophysics Data System (ADS)
Nakajima, Kazuo; Ujihara, Toru; Usami, Noritaka; Fujiwara, Kozo; Sazaki, Gen; Shishido, Toetsu
2004-01-01
The strain, surface and interface energies of the SiGe/Si (SiGe grown on Si) heterostructure system with and without misfit dislocations were calculated for the Frank-van der Merwe (FM), Stranski-Krastanov (SK) and Volmer-Weber (VW) growth modes essentially based on the three kinds of fundamental and simple structures. The free energies for each growth mode were derived from these energies, and it was determined as a function of the composition and layer thickness of SiGe on Si. By comparison of the free energies, the phase diagrams of the FM, SK and VW growth modes for the SiGe/Si system were determined. The (1 1 1) and (1 0 0) reconstructed surfaces were selected for this calculation. From the phase diagrams, it was found for the growth of SiGe on Si that the layer-by-layer growth such as the FM mode was easy to be obtained when the Ge composition is small, and the island growth on a wetting layer such as the SK mode was easy to be obtained when the Ge composition is large. The VW mode is energetically stable in the Ge-rich compositional range, but it is difficult for the VW mode to appear in the actual growth of SiGe on Si because the VW region is right above the SK region. The regions of the SK and VW modes for the (1 1 1) heterostructure are larger than those for the (1 0 0) one because the strain energy of the (1 1 1) face is larger than that of the (1 0 0) face. The regions of the SK and VW modes for the heterostructure with misfit dislocations are narrower than those for the one without misfit dislocations because the strain energy is much released by misfit dislocations. The phase diagrams roughly explain the behavior of the FM and SK growth modes of SiGe on Si.
Li, Xiangyang; Fang, Yapeng; Al-Assaf, Saphwan; Phillips, Glyn O; Yao, Xiaolin; Zhang, Yifeng; Zhao, Meng; Zhang, Ke; Jiang, Fatang
2012-07-10
The complexation between bovine serum albumin (BSA) and sugar beet pectin (SBP) was studied in situ by coupling glucono-δ-lactone (GDL) induced acidification with dynamic light scattering and turbidity measurements. Individual measurements at specific pHs and mixing ratios were also carried out using zeta potentiometry, gel permeation chromatography-multiangle laser light scattering (GPC-MALLS), and isothermal titration calorimetry (ITC). These investigations together enabled the establishment of a phase diagram of BSA/SBP and the identification of the molecular events during protein/polysaccharide complexation in relation to the phase diagram, which showed five regions: (I) a stable region of mixed individual soluble polymers, (II) a stable region of intramolecular soluble complexes, (III) a quasi-stable region of intermolecular soluble complexes, (IV) an unstable region of intermolecular insoluble complexes, and (V) a second stable region of mixed individual soluble polymers, on lowering pH. We found for the first time that the complexation could take place well above the critical pH(c), the value that most previous studies had regarded as the onset occurrence of complexation. A model of structural transitions between the regions was proposed. The borderline between region II and region III represents the BSA/SBP stoichiometry for intramolecular soluble complex at a specific pH, while that between region III and region IV identifies the composition of the intermolecular insoluble complex. Also studied was the effect of NaCl and CaCl(2) on the phase diagram and structural transitions.
Zakrevskyy, Yuriy; Titov, Evgenii; Lomadze, Nino; Santer, Svetlana
2014-10-28
Realization of all-optically controlled and efficient DNA compaction is the major motivation in the study of interactions between DNA and photosensitive surfactants. In this article, using recently published approach of phase diagram construction [Y. Zakrevskyy, P. Cywinski, M. Cywinska, J. Paasche, N. Lomadze, O. Reich, H.-G. Löhmannsroben, and S. Santer, J. Chem. Phys. 140, 044907 (2014)], a strategy for substantial reduction of compaction agent concentration and simultaneous maintaining the light-induced decompaction efficiency is proposed. The role of ionic strength (NaCl concentration), as a very important environmental parameter, and surfactant structure (spacer length) on the changes of positions of phase transitions is investigated. Increase of ionic strength leads to increase of the surfactant concentration needed to compact DNA molecule. However, elongation of the spacer results to substantial reduction of this concentration. DNA compaction by surfactants with longer tails starts to take place in diluted solutions at charge ratios Z < 1 and is driven by azobenzene-aggregation compaction mechanism, which is responsible for efficient decompaction. Comparison of phase diagrams for different DNA-photosensitive surfactant systems allowed explanation and proposal of a strategy to overcome previously reported limitations of the light-induced decompaction for complexes with increasing surfactant hydrophobicity.
Phase diagrams of hybrid carrageenans extracted from Ahnfeltiopsis devoniensis and Chondrus crispus.
Torres, M D; Azevedo, G; Hilliou, L
2016-01-20
NaCl and KCl phase diagrams of two kappa/iota-hybrid carrageenans (KI) are established, and the rheological properties of obtained solutions and gels are reported. KI were extracted from Ahnfeltiopsis devoniensis and Chondrus crispus seaweeds and showed different chemical composition, 48 mol% of kappa carrageenan (K) and 52 mol% of iota carrageenan (I), and 78 mol% of K and 22 mol% of I, respectively. Phase diagrams are systematically compared those of blends of commercial K and I (K+I) showing equivalent chemical compositions. Results confirm that KI clearly differ from mixtures of K and I. K+I form gels at lower polysaccharide concentration and ionic strength, and exhibit gel separation from a liquid phase when large amount (>0.1 mol/L) of KCl is used. In contrast, no syneresis was found in KI gels formed under similar conditions. Both KI and K+I gels are strain hardening, and show a concentration scaling of the elasticity with exponents ranging from 1.1 to 3.2 depending on the type of salt and ionic strength. The strain at break of KI gels does not show salt specificity and is similar to the strain at break of K+I gels in KCl under similar salt and polysaccharide concentrations. K+I gels in NaCl are more fragile than in KCl, thus showing salt specificity.
NASA Astrophysics Data System (ADS)
Rybin, Mikhail V.; Filonov, Dmitry S.; Samusev, Kirill B.; Belov, Pavel A.; Kivshar, Yuri S.; Limonov, Mikhail F.
2016-04-01
We introduce a concept of phase transitions between photonic crystals and all-dielectric metamaterials suggesting a phase diagram that places two classes of such artificial structures on a common parameter plane.1 We consider photonic crystals and all-dielectric metamaterials composed of the similar structural elements and arranged in the similar geometry of a two-dimensional (2D) square lattice of dielectric cylinders of large dielectric permittivity. Such structures can display negative magnetic permeability in the TE-polarization due to the Mie resonance that occurs below the lowest Bragg resonance.2 We define a point of transition from photonic crystals to all-dielectric metamaterials as a point when the lowest Mie resonance splits from the lowest Bragg resonance creating the lowest photonic gap. Based on the numerical results, we construct the phase diagram photonic crystals - all- dielectric metamaterials for the 2D square lattice of circular rods for the TE polarization. We have verified our theoretical concept experimentally by engineering a "metacrystal" composed of glass tubes filled with water forming a 2D square lattice with a variable lattice constant.
Phase diagrams and capillarity condensation of methane confined in single- and multi-layer nanotubes
NASA Astrophysics Data System (ADS)
Ortiz, V.; López-Álvarez, Y. M.; López, G. E.
Using a newly developed algorithm in the Gibbs ensemble, the liquid-vapour phase diagram of methane adsorbed in single and multilayer nanotubes was considered. The method was based on improving statistical sampling by combining the cavity-bias and the parallel tempering formalisms in Gibbs ensemble Monte Carlo simulations (PTCBGMC). Two models were constructed in order to describe the liquid-vapour equilibrium of methane in nanotubes. The first model consisted of two simulated nanotube-shaped boxes, one containing the vapour and the other containing the liquid. The vapour and liquid were kept in thermodynamic equilibrium using the PTCBGMC algorithm. Cailletet-Mathias phase diagrams showed that upon adsorption of methane in the nanotubes, the critical temperature and density of methane decreased upon confinement. However, the behaviour of the liquid and vapour phases differed depending on whether the nanotube was single- or multi-layered. A second computational model was used to consider in detail the capillarity condensation of methane in the nanotubes. The results obtained were explained in terms of the difference in the strength of the intermolecular forces.
Phase diagram of oxygen adsorbed on Ni(111) and thermodynamic properties from first-principles
NASA Astrophysics Data System (ADS)
Lazo, C.; Keil, F. J.
2009-06-01
The thermodynamic properties and the surface phase diagram of O/Ni(111) have been calculated from Metropolis and Wang-Landau Monte Carlo simulations based on lateral interactions derived from density-functional theory (DFT) calculations. The DFT energies were mapped onto an Ising-like Hamiltonian according to the cluster expansion technique formalism. Both fcc and hcp adsorption sites were included in the Hamiltonian. Different criteria were used to evaluate competing parameter sets: cross-validation score CV, Mallow’s Cp statistics, and adjusted R2 statistics. The parameter space was searched using genetic algorithms in order to find optimum parameter sets. The different parameter sets obtained from different criteria lead essentially to the same transition temperatures. Excellent agreement is found when comparing the shape and the stability regions of the theoretical and the experimental (from the literature) phase diagrams. We investigate the nature of the p(2×2) and (3×3)R30° phase transitions at Θ=1/4 and 1/3 ML, respectively. Differences arise when comparing the values of the calculated and the experimental transition temperatures owing to imprecision in present-day DFT calculations.
NASA Astrophysics Data System (ADS)
Gallino, Isabella
Due to the aluminum industry demands, a large effort has recently been devoted to the development of special alloys to be used as inert anodes for a newly designed aluminum reduction cell. The implementation of this new technology aims at the replacement of the graphite anodes that have been used for over 100 years in aluminum smelting, which would reduce fossil carbon consumption, and eliminate the emission of carbon dioxide and of perfluorocarbons. Ternary alloys containing copper, nickel, and iron have been the subject of the research activities. The present research focused on the stability of the Cu-Ni-Fe alloys at high temperatures in oxidizing and fluoridating environments. The experimental methods included thermodynamic calculations of the phase diagram (Thermocalc), optical microscopy and microprobe microstructural and chemical investigations (EMPA), small-angle neutron scattering (SANS), differential thermal analysis (DTA), and air-oxidation studies. The results have led to the optimization of the Cu-Ni-Fe ternary phase diagram and to an extensive study of the thermodynamics and kinetics of the spinodal decomposition and discontinuous reactions occurring during ageing as a function of alloy composition. The oxidizing reactions occurring in air at high temperatures at the surface of the alloys have been also discussed in terms of thermodynamic and kinetic laws. The phase formation in a fluorine containing environment as encountered in an aluminum electrolytic cell is predicted using principles of physical chemistry.
Novel P-T Phase Diagram of the Multiorbital Mott Insulator Sr2VO4.
Karmakar, S; Malavi, Pallavi S
2015-04-24
The electrical and optical properties of the Mott insulator Sr2VO4 are investigated under high pressure on a phase pure polycrystalline sample. The system undergoes a pressure-driven insulator to metal transition (IMT) with a crossover between 20 and 24 GPa. The effect of pressure on the thermally driven electronic changes resulting from spin-orbital ordering transitions is studied. A multiorbital analysis of the low frequency optical conductivity spectra suggests a bandwidth-controlled and orbital selective nature of the Mott IMT transition. Dramatic enhancement of the low energy spectral weight in the high pressure correlated metallic phase is explained in terms of the formation of a quasiparticle peak in the spectral function of the narrow and degenerate d(yz,zx) orbitals. Our results overall establish a novel electronic phase diagram of tetragonal Sr2VO4.
Phase diagram of 4D field theories with chiral anomaly from holography
NASA Astrophysics Data System (ADS)
Ammon, Martin; Leiber, Julian; Macedo, Rodrigo P.
2016-03-01
Within gauge/gravity duality, we study the class of four dimensional CFTs with chiral anomaly described by Einstein-Maxwell-Chern-Simons theory in five dimensions. In particular we determine the phase diagram at finite temperature, chemical potential and magnetic field. At high temperatures the solution is given by an electrically and magnetically charged AdS Reissner-Nordstroem black brane. For sufficiently large Chern-Simons coupling and at sufficiently low temperatures and small magnetic fields, we find a new phase with helical order, breaking translational invariance spontaneously. For the Chern-Simons couplings studied, the phase transition is second order with mean field exponents. Since the entropy density vanishes in the limit of zero temperature we are confident that this is the true ground state which is the holographic version of a chiral magnetic spiral.
Quantized Pumping and Topology of the Phase Diagram for a System of Interacting Bosons
NASA Astrophysics Data System (ADS)
Berg, Erez; Levin, Michael; Altman, Ehud
2011-03-01
Interacting lattice bosons at integer filling can support two distinct insulating phases, which are separated by a critical point: the Mott insulator and the Haldane insulator [E. G. Dalla Torre, E. Berg, and E. Altman, Phys. Rev. Lett. 97, 260401 (2006).PRLTAO0031-900710.1103/PhysRevLett.97.260401]. The critical point can be gapped out by breaking lattice inversion symmetry. Here, we show that encircling this critical point adiabatically pumps one boson across the system. When multiple chains are coupled, the two insulating phases are no longer sharply distinct, but the pumping property survives. This leads to strict constraints on the topology of the phase diagram of systems of quasi-one-dimensional interacting bosons.
Pattern phase diagram for two-dimensional arrays of coupled limit-cycle oscillators.
Lauter, Roland; Brendel, Christian; Habraken, Steven J M; Marquardt, Florian
2015-07-01
Arrays of coupled limit-cycle oscillators represent a paradigmatic example for studying synchronization and pattern formation. We find that the full dynamical equations for the phase dynamics of a limit-cycle oscillator array go beyond previously studied Kuramoto-type equations. We analyze the evolution of the phase field in a two-dimensional array and obtain a "phase diagram" for the resulting stationary and nonstationary patterns. Our results are of direct relevance in the context of currently emerging experiments on nano- and optomechanical oscillator arrays, as well as for any array of coupled limit-cycle oscillators that have undergone a Hopf bifurcation. The possible observation in optomechanical arrays is discussed briefly. PMID:26274242
The continuum phase diagram of the 2d non-commutative λϕ 4 model
NASA Astrophysics Data System (ADS)
Mejía-Díaz, Héctor; Bietenholz, Wolfgang; Panero, Marco
2014-10-01
We present a non-perturbative study of the λ ϕ 4 model on a non-commutative plane. The lattice regularised form can be mapped onto a Hermitian matrix model, which enables Monte Carlo simulations. Numerical data reveal the phase diagram; at large λ it contains a "striped phase", which is absent in the commutative case. We explore the question whether or not this phenomenon persists in a Double Scaling Limit (DSL), which extrapolates simultaneously to the continuum and to infinite volume, at a fixed non-commutativity parameter. To this end, we introduce a dimensional lattice spacing based on the decay of the correlation function. Our results provide evidence for the existence of a striped phase even in the DSL, which implies the spontaneous breaking of translation symmetry. Due to the non-locality of this model, this does not contradict the Mermin-Wagner theorem.
Phase diagrams of charged colloidal rods: Can a uniaxial charge distribution break chiral symmetry?
NASA Astrophysics Data System (ADS)
Drwenski, Tara; Dussi, Simone; Hermes, Michiel; Dijkstra, Marjolein; van Roij, René
2016-03-01
We construct phase diagrams for charged rodlike colloids within the second-virial approximation as a function of rod concentration, salt concentration, and colloidal charge. Besides the expected isotropic-nematic transition, we also find parameter regimes with a coexistence between a nematic and a second, more highly aligned nematic phase including an isotropic-nematic-nematic triple point and a nematic-nematic critical point, which can all be explained in terms of the twisting effect. We compute the Frank elastic constants to see if the twist elastic constant can become negative, which would indicate the possibility of a cholesteric phase spontaneously forming. Although the twisting effect reduces the twist elastic constant, we find that it always remains positive. In addition, we find that for finite aspect-ratio rods the twist elastic constant is also always positive, such that there is no evidence of chiral symmetry breaking due to a uniaxial charge distribution.
Pattern phase diagram for two-dimensional arrays of coupled limit-cycle oscillators.
Lauter, Roland; Brendel, Christian; Habraken, Steven J M; Marquardt, Florian
2015-07-01
Arrays of coupled limit-cycle oscillators represent a paradigmatic example for studying synchronization and pattern formation. We find that the full dynamical equations for the phase dynamics of a limit-cycle oscillator array go beyond previously studied Kuramoto-type equations. We analyze the evolution of the phase field in a two-dimensional array and obtain a "phase diagram" for the resulting stationary and nonstationary patterns. Our results are of direct relevance in the context of currently emerging experiments on nano- and optomechanical oscillator arrays, as well as for any array of coupled limit-cycle oscillators that have undergone a Hopf bifurcation. The possible observation in optomechanical arrays is discussed briefly.
Particle Production in Nucleus-Nucleus Collisions at the SPS and the QCD Phase Diagram
Blume, Christoph
2011-05-23
Results of the NA49 experiment on particle production in the energy regime of the CERN-SPS are reviewed. In order to collect information on the properties of the QCD phase diagram systematic studies of the energy dependence of particle production in heavy ion collisions have been performed. Net-baryon distributions and results on strangeness production are discussed. Recent attempts to search for a critical point, such as multiplicity fluctuations and the transverse mass dependence of anti-baryon/baryon ratios are reviewed.
Phase Diagram of a Three-Dimensional Antiferromagnet with Random Magnetic Anisotropy
Perez, Felio A.; Borisov, Pavel; Johnson, Trent A.; Stanescu, Tudor D.; Trappen, Robbyn; Holcomb, Mikel B.; Lederman, David; Fitzsimmons, M. R.; Aczel, Adam A.; Hong, Tao
2015-03-04
Three-dimensional (3D) antiferromagnets with random magnetic anisotropy (RMA) that were experimentally studied to date have competing two-dimensional and three-dimensional exchange interactions which can obscure the authentic effects of RMA. The magnetic phase diagram of Fe_{x}Ni_{1-x}F_{2} epitaxial thin films with true random single-ion anisotropy was deduced from magnetometry and neutron scattering measurements and analyzed using mean field theory. Regions with uniaxial, oblique and easy plane anisotropies were identified. A RMA-induced glass region was discovered where a Griffiths-like breakdown of long-range spin order occurs.
Phase diagram of a non-signalized T-shaped intersection
NASA Astrophysics Data System (ADS)
Echab, H.; Lakouari, N.; Ez-Zahraouy, H.; Benyoussef, A.
2016-11-01
In this paper, we investigated a non-signalized T-shaped intersection using the cellular automata model under the open boundary condition. Two different priority rules at intersection are introduced (Rule 1, Rule 2) to eliminate the jam-packed state. Phase diagram and its variation with the ratios of right and/or left turning vehicles are investigated. The space-time and the density profiles are also studied. The simulation results indicate that the system does not show the same performance under different priority rules, where Rule 1 (resp. Rule 2) can be better than Rule 2 (resp. Rule 1) according to the ratios of turning vehicles.
Influence of trapping potentials on the phase diagram of bosonic atoms in optical lattices
Giampaolo, S.M.; Illuminati, F.; Mazzarella, G.; De Siena, S.
2004-12-01
We study the effect of external trapping potentials on the phase diagram of bosonic atoms in optical lattices. We introduce a generalized Bose-Hubbard Hamiltonian that includes the structure of the energy levels of the trapping potential, and show that these levels are in general populated both at finite and zero temperature. We characterize the properties of the superfluid transition for this situation and compare them with those of the standard Bose-Hubbard description. We briefly discuss similar behaviors for fermionic systems.
Phase Diagram of a Three-Dimensional Antiferromagnet with Random Magnetic Anisotropy
Perez, Felio A.; Borisov, Pavel; Johnson, Trent A.; Stanescu, Tudor D.; Trappen, Robbyn; Holcomb, Mikel B.; Lederman, David; Fitzsimmons, M. R.; Aczel, Adam A.; Hong, Tao
2015-03-04
Three-dimensional (3D) antiferromagnets with random magnetic anisotropy (RMA) that were experimentally studied to date have competing two-dimensional and three-dimensional exchange interactions which can obscure the authentic effects of RMA. The magnetic phase diagram of FexNi1-xF2 epitaxial thin films with true random single-ion anisotropy was deduced from magnetometry and neutron scattering measurements and analyzed using mean field theory. Regions with uniaxial, oblique and easy plane anisotropies were identified. A RMA-induced glass region was discovered where a Griffiths-like breakdown of long-range spin order occurs.
Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au
Wang, Lin-Lin; Tan, Teck L.; Johnson, Duane D.
2012-07-23
By coupling a cluster expansion with density functional theory (DFT) calculations, we determine the configurational thermodynamics (site preferences and occupations) for alloyed nanoparticles (NPs) as functions of composition (c) and temperature (T), exemplified using a 55-atom Ag-Au truncated cuboctahedron NP. The c-T phase diagram for site occupations gives detailed design information for alloyed NP, especially the thermodynamically stable active sites for catalysis and how they change with stoichiometry and processing temperature. Generally, Ag prefers core and Au prefers shell, agreeing with our universal core-shell preference assessed from DFT impurity segregation energies but with interesting multishell configurations having specific active sites.
Metal-Hydrogen Phase Diagrams in the Vicinity of Melting Temperatures
Shapovalov, V.I.
1999-01-06
Hydrogen-metal interaction phenomena belong to the most exciting challenges of today's physical metallurgy and physics of solids due to the uncommon behavior of hydrogen in condensed media and to the need for understanding hydrogen's strong negative impact on properties of some high-strength steels and.alloys. The paper cites and summarizes research data on fundamental thermodynamic characteristics of hydrogen in some metals that absorb it endothermally at elevated temperatures. For a number of metal-hydrogen systems, information on some phase diagrams previously not available to the English-speaking scientific community is presented.
NASA Astrophysics Data System (ADS)
Balázs, Márton; Nagy, Attila László; Tóth, Bálint; Tóth, István
2016-10-01
This paper investigates the non-equilibrium hydrodynamic behavior of a simple totally asymmetric interacting particle system of particles, antiparticles and holes on Z. Rigorous hydrodynamic results apply to our model with a hydrodynamic flux that is exactly calculated and shown to change convexity in some region of the model parameters. We then characterize the entropy solutions of the hydrodynamic equation with step initial condition in this scenario which include various mixtures of rarefaction fans and shock waves. We highlight how the phase diagram of the model changes by varying the model parameters.
Microevaporators with accumulators for the screening of phase diagrams of aqueous solutions
NASA Astrophysics Data System (ADS)
Moreau, P.; Dehmoune, J.; Salmon, J.-B.; Leng, J.
2009-07-01
We design near-autonomous microfluidic devices for concentrating aqueous solutions steadily over days in a very controlled manner. We combine suction pumps that drive the solution and concentrate it steadily, with a nanoliter-sized storage pool where the solute accumulates. The fine balance between advection and diffusion in the pump and diffusion alone in the accumulation pool yields several filling regimes. One of them is universal as being steady and independent of the solute itself. It results a specific equivalence between time and concentration, which we use to build the phase quantitative diagram of a ternary aqueous solution on nanoliter scale.
New developments in the ``ab initio`` determination of transition metal alloy phase diagrams
Wolverton, C.; Asta, M.; Quannasser, S.; Dreysse, H.; de Fontaine, D.
1992-04-01
Certain classes of temperature-composition binary alloy phase diagrams can now be computed in an ``ab-initio`` approach. No adjustable or experimentally fitted parameter is used. The expectation value of the energy is expressed in terms of an expansion of cluster probabilities, where the prefactors, the Effective Cluster Interaction, are related to the alloy electronic structure. This framework is used to study the MoRe alloy for two situations: bulk and semi-infinite crystal bounded by a (001) surface. In both cases, good agreement with experimental data is found.
New developments in the ab initio'' determination of transition metal alloy phase diagrams
Wolverton, C.; Asta, M. . Dept. of Physics); Quannasser, S.; Dreysse, H. . Lab. de Physique des Solides); de Fontaine, D. . Dept. of Materials Science and Mineral Engineering)
1992-04-01
Certain classes of temperature-composition binary alloy phase diagrams can now be computed in an ab-initio'' approach. No adjustable or experimentally fitted parameter is used. The expectation value of the energy is expressed in terms of an expansion of cluster probabilities, where the prefactors, the Effective Cluster Interaction, are related to the alloy electronic structure. This framework is used to study the MoRe alloy for two situations: bulk and semi-infinite crystal bounded by a (001) surface. In both cases, good agreement with experimental data is found.
The phase diagrams of a ferromagnetic thin film in a random magnetic field
NASA Astrophysics Data System (ADS)
Zaim, N.; Zaim, A.; Kerouad, M.
2016-10-01
In this paper, the magnetic properties and the phase diagrams of a ferromagnetic thin film with a thickness N in a random magnetic field (RMF) are investigated by using the Monte Carlo simulation technique based on the Metropolis algorithm. The effects of the RMF and the surface exchange interaction on the critical behavior are studied. A variety of multicritical points such as tricritical points, isolated critical points, and triple points are obtained. It is also found that the double reentrant phenomenon can appear for appropriate values of the system parameters.
Finite-temperature phase diagram of ultrathin magnetic films without external fields.
Pighin, Santiago A; Billoni, Orlando V; Cannas, Sergio A
2012-11-01
We analyze the finite-temperature phase diagram of ultrathin magnetic films by introducing a mean-field theory, valid in the low-anisotropy regime, i.e., close to the spin reorientation transition. The theoretical results are compared with Monte Carlo simulations carried out on a microscopic Heisenberg model. Connections between the finite-temperature behavior and the ground-state properties of the system are established. Several properties of the stripe pattern, such as the presence of canted states, the stripe width variation phenomenon, and the associated magnetization profiles, are also analyzed.
Phase diagram of a system of adipic, glutaric, and sebacic acids
NASA Astrophysics Data System (ADS)
Kolyado, A. V.; Alenova, S. M.; Garkushin, I. K.
2016-06-01
Adipic acid-glutaric acid, glutaric acid-sebacic acid, and adipic acid-sebacic acid binary systems are studied, along with an adipic acid-glutaric acid-sebacic acid ternary system. It is shown all of these systems are eutectic. Phase equilibria for the diagram elements of the binary systems and the ternary system are described. It is concluded that the above low-melting compounds can be recommended for use as working bodies in heat accumulators, and for preparing electrolytes used in the thin-layer anodic oxidation of aluminum alloys.
Majumdar, Kingshuk
2011-02-01
The magnetic phase diagram of a spatially anisotropic, frustrated spin-[Formula: see text] Heisenberg antiferromagnet on a stacked square lattice is investigated using a second-order spin-wave expansion. The effects of interlayer coupling and the spatial anisotropy on the magnetic ordering of two ordered ground states are explicitly studied. It is shown that with increase in next nearest neighbor frustration the second-order corrections play a significant role in stabilizing the magnetization. We obtain two ordered magnetic phases (Néel and stripe) separated by a paramagnetic disordered phase. Within the second-order spin-wave expansion we find that the width of the disordered phase diminishes with increase in the interlayer coupling or with decrease in spatial anisotropy but it does not disappear. Our obtained phase diagram differs significantly from the phase diagram obtained using linear spin-wave theory.
Tensile Properties of Al-Cu 206 Cast Alloys with Various Iron Contents
NASA Astrophysics Data System (ADS)
Liu, K.; Cao, X.; Chen, X.-G.
2014-05-01
The Al-Cu 206 cast alloys with varying alloy compositions ( i.e., different levels of Fe, Mn, and Si) were investigated to evaluate the effect of the iron-rich intermetallics on the tensile properties. It is found that the tensile strength decreases with increasing iron content, but its overall loss is less than 10 pct over the range of 0.15 to 0.5 pct Fe at 0.3 pct Mn and 0.3 pct Si. At similar iron contents, the tensile properties of the alloys with dominant Chinese script iron-rich intermetallics are generally higher than those with the dominant platelet phase. In the solution and artificial overaging condition (T7), the tensile strength of the 206 cast alloys with more than 0.15 pct Fe is satisfactory, but the elongation does not sufficiently meet the minimum requirement of ductility (>7 pct) for critical automotive applications. However, it was found that both the required ductility and tensile strength can be reached at high Fe levels of 0.3 to 0.5 pct for the alloys with well-controlled alloy chemistry and microstructure in the solution and natural aging condition (T4), reinforcing the motivation for developing recyclable high-iron Al-Cu 206 cast alloys.
Phase Diagram at Finite Chemical Potentials in the Nambu-Jona-Lasinio Model
Mu Chengfu; He Lianyi; Liu Yuxin
2011-05-24
We study the phase diagram of two flavor dense QCD at finite isospin and baryon chemical potentials in the framework of Nambu-Jona-Lasinio model. The system undergoes a crossover from a Bose-Einstein condensate of charged pions to a BCS superfluid with condensed quark-antiquark Cooper pairs when {mu}{sub I} increases at {mu}{sub B} = 0, and a nonzero baryon chemical potential serves as a mismatch between the pairing species. We observe a gapless pion condensation phase near the quadruple point ({mu}{sub I},{mu}{sub B}) = (m{sub {pi}},M{sub N}-1.5m{sub {pi}}) where m{sub {pi}}, M{sub N} are the vacuum masses of pions and nucleons, respectively. At very large isospin chemical potential, {mu}{sub I}>6.36m{sub {pi}}, an inhomogeneous LOFF superfluid phase appears in a window of {mu}{sub B}. Between the gapless and the LOFF phases, the pion superfluid phase and the normal quark matter phase are connected by a first order phase transition.
Phase Diagram and Decomposition of 1,1-Diamino-2,2-Dinitroethene (FOX-7)
NASA Astrophysics Data System (ADS)
Tao, Yuchuan; Dreger, Zbigniew; Gupta, Yogendra
2015-06-01
To understand the reactive behavior of 1,1-diamino-2,2-dinitroethene (FOX-7) at the thermo-mechanical conditions relevant to shock-wave initiation, Raman and FTIR measurements were performed at high-pressures (HP) and high-temperatures (HT). Experiments were performed on single crystals of FOX-7 in a diamond anvil cell to 10 GPa and 800 K to provide the phase diagram and to gain insight into the HP decomposition mechanisms. Previous studies have demonstrated that the ambient structure of FOX-7 (alpha) transforms to beta and gamma phases at higher temperatures, and phase I (2 GPa) and II (4.5 GPa) at higher pressures. In this work, we determined the boundaries between these phases and the decomposition/melting curve. In particular, we found that: (i) both beta and gamma phases exist in a limited P-T domain (>386 K and <1 GPa), (ii) the transition between phase-I and phase-II takes place along the isobar, (iii) the decomposition temperature increases significantly with pressure (~ 25 K / GPa), and (iv) pressure inhibits the decomposition. Using FTIR spectroscopy, we observed that CO2 is the first dominating decomposition product, followed by N2O, NO2, HCN, and HNCO. Pressure effects on reaction kinetics will be presented along with the possible mechanisms of decomposition. Work supported by DOE/NNSA and ONR.
The phase diagrams of iron-based superconductors: Theory and experiments
NASA Astrophysics Data System (ADS)
Martinelli, Alberto; Bernardini, Fabio; Massidda, Sandro
2016-01-01
Phase diagrams play a primary role in the understanding of materials properties. For iron-based superconductors (Fe-SC), the correct definition of their phase diagrams is crucial because of the close interplay between their crystallochemical and magnetic properties, on one side, and the possible coexistence of magnetism and superconductivity, on the other. The two most difficult issues for understanding the Fe-SC phase diagrams are: 1) the origin of the structural transformation taking place during cooling and its relationship with magnetism; 2) the correct description of the region where a crossover between the magnetic and superconducting electronic ground states takes place. Hence a proper and accurate definition of the structural, magnetic and electronic phase boundaries provides an extremely powerful tool for material scientists. For this reason, an exact definition of the thermodynamic phase fields characterizing the different structural and physical properties involved is needed, although it is not easy to obtain in many cases. Moreover, physical properties can often be strongly dependent on the occurrence of micro-structural and other local-scale features (lattice micro-strain, chemical fluctuations, domain walls, grain boundaries, defects), which, as a rule, are not described in a structural phase diagram. In this review, we critically summarize the results for the most studied 11-, 122- and 1111-type compound systems, providing a correlation between experimental evidence and theory. Les deux difficultés principales pour la compréhension des diagrammes de phase Fe-SC sont : 1) l'origine de la transformation structurelle ayant lieu pendant le refroidissement et sa relation avec le magnétisme ; 2) la description correcte de la région où survient un recouvrement entre les états fondamentaux électroniques, magnétiques et supraconducteur électronique survient. De ce fait, une définition appropriée et précise des frontières des phases structurelle
Phase diagram and edge excitations of the ν = 0 quantum Hall state in graphene
NASA Astrophysics Data System (ADS)
Kharitonov, Maxim
2013-03-01
The interaction-induced broken-symmetry incompressible quantum Hall states in graphene at integer and fractional filling factors have by now been firmly established in transport and compressibility measurements. However, identifying their precise nature (e.g., how the symmetry is broken) still remains a tough challenge: on the experimental side, transport and compressibility probes do not provide direct information about the physical order; on the theoretical side, the presence of additional to spin discrete degrees of freedom, valleys, results in a variety of competing phases in this multicomponent system. As the prime example of this rich behavior, I will present a generic phase diagram for the intriguing ν = 0 state, obtained within the framework of quantum Hall ``ferromagnetism.'' The diagram consists of the canted antiferromagnetic, ferromagnetic, charge-density-wave (charge-layer-polarized), and Kekulé (interlayer-coherent) phases in monolayer (bilayer). I will then discuss the edge excitations of the ν = 0 state. Remarkably, the edge excitations are nonuniversal (e.g., can be gapped or gapless) and crucially depend on which phase is realized in the bulk of the system. Besides being of considerable theoretical interest, these unprecedented properties simultaneously allow one to infer about the nature of the phases from the transport experiments. I will present arguments based on this analysis and existing data why the insulating ν = 0 state realized in real bilayer (and possibly, monolayer) graphene is likely to be canted antiferromagnetic. Finally, I will mention how this theoretical framework can be generalized to fractional quantum Hall states in graphene, which could shed light on some of the puzzling features of the recent experiments. This research was supported by the U.S. DOE under contracts No. DE-FG02-99ER45790 and No. DE- AC02-06CH11357.
Mercado, Franco Vega; Maggio, Bruno; Wilke, Natalia
2011-07-01
The aim of this work is to study the phase diagram of mixed monolayers composed of dimyristoylphosphatidylcholine (DMPC) and stearic acid (SA) at different ionic strength and bulk pH of the aqueous subphase. In this way, the effect of ionization of SA on the interaction and thus on phase separation with the DMPC matrix can be analyzed. To this purpose, we first determined the ionization state of pure SA monolayers as a function of the bulk subphase pH. The SA monolayers are nearly fully ionized at pH 10 and essentially neutral at pH 4 and the mixture of DMPC and SA was studied at those two pHs. We found that the DMPC-enriched phase admits more SA if the SA monolayer is in a liquid-expanded state, which is highly related to the acid ionization state, and thus to the bulk pH and ionic strength. At pH 4 the molecules hardly mix while at pH 10 the mixed monolayer with DMPC can admit between 30 and 100% of SA (depending on the lateral pressure) before phase separation is established. The addition of calcium ions to the subphase has a condensing effect on SA monolayers at all pHs and the solubility of SA in the DMPC matrix does not depend on the bulk pH in these conditions. The observed phase diagrams are independent on the manner in which the state of the mixed film is reached and may thus be considered states of apparent equilibrium.
The phase diagram and transport properties of MgO from theory and experiment
NASA Astrophysics Data System (ADS)
Shulenburger, Luke
2013-06-01
Planetary structure and the formation of terrestrial planets have received tremendous interest due to the discovery of so called super-earth exoplanets. MgO is a major constituent of Earth's mantle, the rocky cores of gas giants and is a likely component of the interiors of many of these exoplanets. The high pressure - high temperature behavior of MgO directly affects equation of state models for planetary structure and formation. In this work, we examine MgO under extreme conditions using experimental and theoretical methods to determine its phase diagram and transport properties. Using plate impact experiments on Sandia's Z facility the solid-solid phase transition from B1 to B2 is clearly determined. The melting transition, on the other hand, is subtle, involving little to no signal in us-up space. Theoretical work utilizing density functional theory (DFT) provides a complementary picture of the phase diagram. The solid-solid phase transition is identified through a series of quasi-harmonic phonon calculations and thermodynamic integration, while the melt boundary is found using phase coexistence calculations. One issue of particular import is the calculation of reflectivity along the Hugoniot and the influence of the ionic structure on the transport properties. Particular care is necessary because of the underestimation of the band gap and attendant overestimation of transport properties due to the use of semi-local density functional theory. We will explore the impact of this theoretical challenge and its potential solutions in this talk. The integrated use of DFT simulations and high-accuracy shock experiments together provide a comprehensive understanding of MgO under extreme conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Universal features of the jamming phase diagram of wet granular materials
NASA Astrophysics Data System (ADS)
Ebrahimnazhad Rahbari, S. H.; Khadem-Maaref, M.; Seyed Yaghoubi, S. K. A.
2013-10-01
We investigate the influence of the shape of a particle on the structure of the jamming phase diagram of wet granular materials. We compute the jamming phase diagram of wet dimers (two fused disks) and compare it with that of the wet disks. Amplitude of the external force at solidification, i.e., the jamming force Fs, is computed as a function of the packing fraction ϕ, the capillary bridge energy ɛ, and the aspect ratio of dimers α. Based on data collapse, an equation for amplitude of the external force at solidification Fs(ϕ,ɛ,α) is derived. Fs has scaling and logarithmic relations with ϕ and ɛ, respectively, exactly the same type reported for wet disks earlier. Interestingly, Fs does not depend on the aspect ratio of dimers α. The only difference is that wet dimers are found to be more stiffer than wet disks. However, the similarities of the equations describing Fs(ϕ,ɛ,α) of wet dimers and disks imply that there exists, yet unknown, universal aspects of mechanical response of wet granular materials to the external forces, independent from the particle shape. In addition, we study local orientation of particles and its statistical properties.
Using phase diagrams to predict the performance of cosolvent floods for NAPL remediation
Falta, R.W.
1998-12-31
Cosolvent flooding using water miscible solvents such as alcohols has been proposed as an in situ NAPL remediation technique. This process is conceptually similar to enhanced oil recovery (EOR) using alcohols and some surfactant formulations. As a result of interest in the EOR aspects of these systems, analytical and graphical methods based on fractional flow theory were developed in the petroleum engineering literature for modeling these floods. The existing fractional flow solutions have not been used previously in environmental applications of cosolvent flooding, but they are applicable and provide many useful insights into the process. These applications are discussed, with an emphasis on explaining the mechanisms which tend to mobilize trapped NAPL during a cosolvent flood. The theory provides a simple way to predict the general behavior of a cosolvent flood using the phase diagram. It is concluded that the one-dimensional performance of a cosolvent flood can be predicted largely by inspection of the ternary phase diagram. In particular, the nature of the cosolvent flood depends primarily on the position of the cosolvent injection concentration relative to a critical tie line extension which passes through the plait point, tangent to the binodal curve.
Le, Kim Anh; Rudaz, Cyrielle; Budtova, Tatiana
2014-05-25
Cellulose solubility phase diagrams in two binary solvents based on 1-ethyl-3-methylimidazolium acetate (EmimAc) mixed with water and with dimethylsulfoxide (DMSO) were built. The minimal amount of EmimAc molecules needed to dissolve cellulose is 2.5-3moles per anhydroglucose unit. This proportion allows calculation of the maximal cellulose concentration soluble in EmimAc-DMSO at any composition; in EmimAc it is around 25-27wt%. Water forms hydrogen bonds with EmimAc and thus competes with cellulose for ionic liquid; the solubility of cellulose in EmimAc-water is much lower than that in EmimAc-DMSO. Hydrodynamic properties of cellulose in two solvent systems were compared. In EmimAc-DMSO cellulose intrinsic viscosity practically does not depend on DMSO content as predicted by the phase diagram. The intrinsic viscosity in EmimAc-water first increases with water content due to cellulose self-aggregation and then abruptly decreases due to coagulation. PMID:24708976
Phase Diagram and Breathing Dynamics of Red Blood Cell Motion in Shear Flow
NASA Astrophysics Data System (ADS)
Bagchi, Prosenjit; Yazdani, Alireza
2011-11-01
We present phase diagrams of red blood cell dynamics in shear flow using three-dimensional numerical simulations. By considering a wide range of shear rate and interior-to-exterior fluid viscosity ratio, it is shown that the cell dynamics is often more complex than the well-known tank-treading, tumbling and swinging motion, and is characterized by an extreme variation of the cell shape. We identify such complex shape dynamics as `breathing' dynamics. During the breathing motion, the cell either completely aligns with the flow direction and the membrane folds inward forming two cusps, or, it undergoes large swinging motion while deep, crater-like dimples periodically emerge and disappear. At lower bending rigidity, the breathing motion occurs over a wider range of shear rates, and is often characterized by the emergence of a quad-concave shape. The effect of the breathing dynamics on the tank-treading-to-tumbling transition is illustrated by detailed phase diagrams which appear to be more complex and richer than those of vesicles. In a remarkable departure from classical theory of nondeformable cells, we find that there exists a critical viscosity ratio below which the transition is dependent on shear rate only. Supported by NSF.
Stubenrauch, Cosima; Strey, Reinhard
2004-06-22
Recently we constructed phase diagrams for thin foam films stabilized by a nonionic surfactant. The idea was born by synopsis of various disjoining pressure (pi) versus thickness (h) curves of foam films resembling p-Vm isotherms of real gases. The new concept of interpreting the pi-h curves of foam films in terms of phase diagrams allows us to describe experimental observations much more precisely. Three logical consequences will be discussed here to illustrate the strength of this approach. First, the observation is explained that common black films (CBF) rupture or form a Newton black film (NBF) within a certain pressure range rather than at a defined pressure. Both observations can be rationalized by invoking a nucleation process of holes or of the thinner NBF, respectively, in close analogy to the vapor to liquid condensation. Second, the question whether the CBF to NBF transition is discrete or continuous is answered by analyzing under which conditions the supercritical state of a foam film can be reached. Third, the evidence of corresponding states is discussed. PMID:15986649
NASA Astrophysics Data System (ADS)
Lohse, Detlef
2003-04-01
Robert Apfel had an enormous impact on the research of single bubble sonoluminescence [M. P. Brenner, S. Hilgenfeldt, and D. Lohse, Rev. Mod. Phys. 74, 425 (2002)], the light emission of a single sound-driven bubble. In 1996, at the ASA Meeting in Hawaii, he posed a challenge to the theoreticians in the field: make experimentally testable predictions on single bubble sonoluminescence. Apfel collected the predictions and gave a wonderful review talk on the state of the field. Later, he came back several times to that list, comparing the predictions with latest experimental results. Our own predictions in those days referred to the phase diagrams of single bubble sonoluminescence. Later Apfel himself, together with Ketterling, measured those phase diagrams experimentally [J. A. Ketterling and R. E. Apfel, Phys. Rev. Lett. 81, 4991 (1998); Phys. Rev. E 61, 3832 (2000)]. Though qualitatively our 1996 predictions turned out to be correct, a full quantitative model could only be developed recently [R. Toegel and D. Lohse, J. Chem. Phys. (in press); B. D. Storey and A. J. Szeri, Phys. Rev. Lett. 88, 074301 (2002)]. In the presentation we will compare the model predictions with Apfel's data.
NASA Astrophysics Data System (ADS)
Lohse, Detlef; Toegel, Ruediger
2001-05-01
Robert Apfel had an enormous impact on the research on single bubble sonoluminescence, the light emission of a single sound driven bubble [for a review, see Brenner et al., Rev. Mod. Phys. 74, 425 (2002)]. In 1996, at the ASA Meeting in Hawaii, he posed a challenge to the theoreticians in the field: Make experimentally testable predictions on single bubble sonoluminescence. Apfel collected the predictions and gave a wonderful review talk on the state of the field. Later, he several times came back to that list, comparing the predictions with latest experimental results. Our own predictions those days referred to the phase diagrams of single bubble sonoluminescence. Later Apfel himself, together with Ketterling, measured those phase diagrams experimentally [J. A. Ketterling and R. E. Apfel, Phys. Rev. Lett. 81, 4991 (1998)]. Though qualitatively our 1996 predictions turned out to be correct, a full quantitative model could only be developed recently [R. Toegel and D. Lohse, J. Chem. Phys. 118, 1863-1875 (2003)]. In the presentation we will compare the model predictions with Apfel's data.
Edison, John R; Dasgupta, Tonnishtha; Dijkstra, Marjolein
2016-08-01
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and co-workers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal close packed (HCP) structure of hard spheres can be stabilized in such a mixture due to the interplay between polymer and the void structure in the crystal phase. Their predictions were based on estimates of the free-energy penalty for adding a single hard polymer chain in the HCP and the competing face centered cubic (FCC) phase. Here we calculate the phase diagram using free-energy calculations of the full binary mixture and find a broad fluid-solid coexistence region and a metastable gas-liquid coexistence region. For the colloid-monomer size ratio considered in this work, we find that the HCP phase is only stable in a small window at relatively high polymer reservoir packing fractions, where the coexisting HCP phase is nearly close packed. Additionally we investigate the structure and dynamic behaviour of these mixtures. PMID:27497577
Phase diagram of the strongly correlated Kane-Mele-Hubbard model
NASA Astrophysics Data System (ADS)
Vaezi, Abolhassan; Mashkoori, Mahdi; Hosseini, Mehdi
2012-05-01
The phase diagram of the strongly correlated Hubbard model with intrinsic spin-orbit coupling on the honeycomb lattice is explored here. We obtain the low-energy effective model describing the spin degree of freedom. The resulting model is then studied by the Schwinger boson and Schwinger fermion approaches. The Schwinger boson method elucidates the boundary between the spin liquid phase and the magnetically ordered phases, Neel order, and incommensurate Neel order. Increasing the strength of the spin-orbit coupling is shown to narrow the width of the spin liquid region. The Schwinger fermion approach sheds further light on the nature of the spin liquid phase. We obtained three different candidates for the spin liquid phase within the mean-field approximation, namely, the gapless spin liquid, topological Mott insulator (fractionalized topological insulator), and chiral spin liquid phases. However, we argue that the gauge fluctuations and the instanton effect may suppress the first two spin liquids, while the chiral spin liquid is stable against gauge fluctuations due to its nontrivial topology.
Phase diagram of octapod-shaped nanocrystals in a quasi-two-dimensional planar geometry
NASA Astrophysics Data System (ADS)
Qi, Weikai; de Graaf, Joost; Qiao, Fen; Marras, Sergio; Manna, Liberato; Dijkstra, Marjolein
2013-04-01
Recently, we reported the formation of crystalline monolayers consisting of octapod-shaped nanocrystals (so-called octapods) that had arranged in a square-lattice geometry through drop deposition and fast evaporation on a substrate [W. Qi, J. de Graaf, F. Qiao, S. Marras, L. Manna, and M. Dijkstra, Nano Lett. 12, 5299 (2012)], 10.1021/nl302620j. In this paper we give a more in-depth exposition on the Monte Carlo simulations in a quasi-two-dimensional (quasi-2D) geometry, by which we modelled the experimentally observed crystal structure formation. Using a simulation model for the octapods consisting of four hard interpenetrating spherocylinders, we considered the effect of the pod length-to-diameter ratio on the phase behavior and we constructed the full phase diagram. The methods we applied to establish the nature of the phase transitions between the various phases are discussed in detail. We also considered the possible existence of a Kosterlitz-Thouless-type phase transition between the isotropic liquid and hexagonal rotator phase for certain pod length-to-diameter ratios. Our methods may prove instrumental in guiding future simulation studies of similar anisotropic nanoparticles in confined geometries and monolayers.
PHASEGO: A toolkit for automatic calculation and plot of phase diagram
NASA Astrophysics Data System (ADS)
Liu, Zhong-Li
2015-06-01
The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, PHASEGO can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure-volume-temperature relations, the Grüneisen parameters, and the Debye temperatures. In order to check its ability of phase transition analysis, I present here two examples: semiconductor GaN and metallic Fe. In the case of GaN, PHASEGO automatically determined and plotted the phase boundaries among the provided zinc blende (ZB), wurtzite (WZ) and rocksalt (RS) structures. In the case of Fe, the results indicate that at high temperature the electronic thermal excitation free energy corrections considerably alter the phase boundaries among the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.
NASA Astrophysics Data System (ADS)
Edison, John R.; Dasgupta, Tonnishtha; Dijkstra, Marjolein
2016-08-01
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and co-workers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal close packed (HCP) structure of hard spheres can be stabilized in such a mixture due to the interplay between polymer and the void structure in the crystal phase. Their predictions were based on estimates of the free-energy penalty for adding a single hard polymer chain in the HCP and the competing face centered cubic (FCC) phase. Here we calculate the phase diagram using free-energy calculations of the full binary mixture and find a broad fluid-solid coexistence region and a metastable gas-liquid coexistence region. For the colloid-monomer size ratio considered in this work, we find that the HCP phase is only stable in a small window at relatively high polymer reservoir packing fractions, where the coexisting HCP phase is nearly close packed. Additionally we investigate the structure and dynamic behaviour of these mixtures.
Feigenson, G W; Buboltz, J T
2001-01-01
A ternary phase diagram is proposed for the hydrated lamellar lipid mixture dipalmitoylphosphatidylcholine/dilauroylphosphatidylcholine/cholesterol (DPPC/DLPC/cholesterol) at room temperature. The entire composition space has been thoroughly mapped by complementary experimental techniques, revealing interesting phase behavior that has not been previously described. Confocal fluorescence microscopy shows a regime of coexisting DPPC-rich ordered and DLPC-rich fluid lamellar phases, having an upper boundary at apparently constant cholesterol mole fraction chi(chol) approximately 0.16. Fluorescence resonance energy transfer experiments confirm the identification and extent of this two-phase regime and, furthermore, reveal a 1-phase regime between chi(chol) approximately 0.16 and 0.25, consisting of ordered and fluid nanoscopic domains. Dipyrene-PC excimer/monomer measurements confirm the new regime between chi(chol) approximately 0.16 and 0.25 and also show that rigidly ordered phases seem to disappear around chi(chol) approximately 0.25. This study should be considered as a step toward a more complete understanding of lateral heterogeneity within biomembranes. Cholesterol may play a role in domain separation on the nanometer scale. PMID:11371452
NASA Astrophysics Data System (ADS)
Ma, Chunli; Liu, Zhenxian; Cui, Qiliang; Hemley, Russell
2013-06-01
Infrared (IR) spectroscopy and Raman scattering combined with diamond anvil cell (DAC) and cryogenic techniques have been employed to investigate cyclopentane up to 4 GPa in the temperature range of 100-350 K and isothermal compression up to 84 GPa at room temperature. Four phases including liquid, plastic phases I and II, and truly crystalline phase III are clearly identified in the P-T range studied based on the changes of the ring breathing mode and CH2 rocking modes. The phase diagram is extended to the pressure and temperature range of 0 - 4.0 GPa and 105 - 350 K. Further compression at room temperature up to 84 GPa, another high-pressure phase (IV) is observed based on the appearance of low frequency peaks related to the lattice vibrational modes in the synchrotron far-IR spectra. The spectroscopic results indicate that cyclopentane persists the orientation ordered crystalline phase up to 84 GPa at room temperature. This work was supported by NSF (DMR-0805056; EAR 06-49658, COMPRES) and DOE/ NNSA (DE-FC03-03N00144, CDAC). NSLS is supported by the DOE/BES (DE-AC02-98CH10886).
Vortex Phase Diagram of Underdoped YBa2Cu3Oy in Parallel Magnetic Fields
NASA Astrophysics Data System (ADS)
Nishizaki, Terukazu; Takahashi, Yuki; Kobayashi, Norio
In order to study the Josephson vortex phase diagram in high-Tc superconductors, we have prepared untwinned single crystals of underdoped YBa2Cu3Oy and measured the c-axis resistivity ρc(T) in magnetic fields H parallel to the ab plane. In YBa2Cu3Oy (Tc ~ 60 K), the vortex liquid phase freezes into the Josephson vortex glass through two-stage processes with decreasing temperature in the high-H region above 5 T. Since the two phase transition lines consist of the first-order transition line TL(H) and the second-order transition line Tg(H), the intermediated phase in the region of Tg(H) < T < TL(H) is considered to be the vortex slush phase. We find that the oscillatory field dependence of TL(H) corresponds to the commensurability between the vortex spacing and the period of the CuO2 planes. The lower critical point μ0Hlcp ~ 5 T of TL(H) and the vortex slush phase result from the moderate disorder due to the oxygen vacancy in the CuO chain.
NASA Astrophysics Data System (ADS)
Zhu, Peng; Shen, Ruiqi; Ye, Yinghua; Fu, Shuai; Li, Dongle
2013-05-01
This paper describes the ignition characteristics of Al/CuO nanoenergetic multilayer films (nEMFs) integrated with semiconductor bridge (SCB). The as-deposited Al/CuO nEMFs were identified with SEM and differential scanning calorimetry. Results show that distinct Al/CuO nEMFs are sputter deposited in a layered geometry, and the Al/CuO nEMFs gives a reaction heat equal to 2181 J/g. The firing experiments show that Al/CuO nEMFs have no influence on the electrical properties of SCB. Furthermore, the rapid combustion of Al/CuO nEMFs is able to assist SCB generating high-temperature plasma and products, such that enhance the ignition reliability.
Evolution of the magnetic field-temperature phase diagram in UAs1-xSex
NASA Astrophysics Data System (ADS)
Plackowski, Tomasz; Matusiak, Marcin; Sznajd, Jozef
2010-09-01
The evolution of the magnetic field-temperature phase diagram of UAs1-xSex with x in the range of 0-0.1 is studied by means of magnetocaloric and specific-heat measurements. Our interest is focused on the high-temperature phase transitions and especially on the point, where the paramagnetic (P) and two ordered phases meet. For undoped UAs these two ordered states are the ferrimagnetic (Fi) and the type-I antiferromagnetic phases. According to Sinha [Phys. Rev. Lett. 45, 1028 (1980)]10.1103/PhysRevLett.45.1028 the antiferromagnetic phase transition is in the vicinity of a Lifshitz point. Furthermore, Kuznietz [J. Magn. Magn. Mater. 61, 246 (1986)]10.1016/0304-8853(86)90033-8 showed that an incommensurate phase (IC) emerges between the type-I (or type-IA) antiferromagnetic and paramagnetic phases in the case of UAs1-xSex with 0
General phase diagram of multimodal ordered and disordered lasers in closed and open cavities.
Antenucci, F; Conti, C; Crisanti, A; Leuzzi, L
2015-01-30
We present a unified approach to the theory of multimodal laser cavities including a variable amount of structural disorder. A general mean-field theory is studied for waves in media with variable nonlinearity and randomness. Phase diagrams are reported in terms of optical power, degree of disorder, and degree of nonlinearity, tuning between closed and open cavity scenarios. In the thermodynamic limit of infinitely many modes, the theory predicts four distinct regimes: a continuous wave behavior for low power, a standard mode-locking laser regime for high power and weak disorder, a random laser for high pumped power and large disorder, and a novel intermediate regime of phase locking occurring in the presence of disorder but below the lasing threshold.
A non-classical phase diagram for virus-bacterial co-evolution mediated by CRISPR
NASA Astrophysics Data System (ADS)
Han, Pu; Deem, Michael
CRISPR is a newly discovered prokaryotic immune system. Bacteria and archaea with this system incorporate genetic material from invading viruses into their genomes, providing protection against future infection by similar viruses. Due to the cost of CRISPR, bacteria can lose the acquired immunity. We will show an intriguing phase diagram of the virus extinction probability, which when the rate of losing the acquired immunity is small, is more complex than that of the classic predator-prey model. As the CRISPR incorporates genetic material, viruses are under pressure to evolve to escape the recognition by CRISPR, and this co-evolution leads to a non-trivial phase structure that cannot be explained by the classical predator-prey model.
Quark core of protoneutron stars in the phase diagram of quark matter
Sandin, F.; Blaschke, D.
2007-06-15
We study the effect of neutrino trapping in newborn quark stars within a three-flavor Nambu-Jona-Lasinio model with self-consistently calculated quark masses. The phase diagrams and equations of state for charge neutral quark matter in {beta} equilibrium are presented, with and without trapped neutrinos. The compact star sequences for different neutrino untrapping scenarios are investigated and the energy release due to neutrino untrapping is found to be of the order of 10{sup 53} erg. We find that hot quark stars characterized, e.g., by an entropy per baryon of 1-2 and a lepton fraction of 0.4, as models for the cores of newborn protoneutron stars, are in the two-flavor color superconducting state. High temperatures and/or neutrino chemical potentials disfavor configurations with a color-flavor-locked phase. Stable quark star solutions with color-flavor-locked cores exist only at low temperatures and neutrino chemical potentials.
Continuum study of the QCD phase diagram through an OPE-modified gluon propagator
NASA Astrophysics Data System (ADS)
Shi, Chao; Du, Yi-Lun; Xu, Shu-Sheng; Liu, Xiao-Jun; Zong, Hong-Shi
2016-02-01
Within the Dyson-Schwinger equation framework, a gluon propagator model incorporating a quark's feedback through operator product expansion is introduced to investigate the QCD phase diagram in the temperature-chemical-potential (T -μ ) plane. Partial restoration of chiral symmetry at zero temperature and finite temperature are both studied, suggesting a first order phase transition point on the μ axis and a critical end point at (TE,μE)/Tc=(0.85 ,1.11 ), where Tc is the pseudocritical temperature. In addition, we find the pseudocritical line can be well parametrized with the curvature parameter κ and a consistent decrease in κ , with more of the gluon propagator distributed to the quark's feedback.
Phase diagram of Rydberg atoms with repulsive van der Waals interaction
Osychenko, O. N.; Astrakharchik, G. E.; Boronat, J.; Lutsyshyn, Y.; Lozovik, Yu. E.
2011-12-15
We report a quantum Monte Carlo calculation of the phase diagram of bosons interacting with a repulsive inverse sixth power pair potential, a model for assemblies of Rydberg atoms in the local van der Waals blockade regime. The model can be parametrized in terms of just two parameters, the reduced density and temperature. Solidification happens to the fcc phase. At zero temperature, the transition density is found with the diffusion Monte Carlo method at density {rho}=3.9 (({Dirac_h}/2{pi}){sup 2}/mC{sub 6}){sup 3/4}, where C{sub 6} is the strength of the interaction. The solidification curve at nonzero temperature is studied with the path-integral Monte Carlo approach and is compared with transitions in corresponding harmonic and classical crystals. Relaxation mechanisms are considered in relation to present experiments.
NASA Astrophysics Data System (ADS)
Fischer, Tobias; Klähn, Thomas; Hempel, Matthias
2016-08-01
The thermodynamic bag model (tdBag) has been applied widely to model quark matter properties in both heavy-ion and astrophysics communities. Several fundamental physics aspects are missing in tdBag, e.g., dynamical chiral symmetry breaking (D χ SB) and repulsions due to the vector interaction are both included explicitly in the novel vBag quark matter model of Klähn and Fischer (Astrophys. J. 810, 134 (2015)). An important feature of vBag is the simultaneous D χ SB and deconfinement, where the latter links vBag to a given hadronic model for the construction of the phase transition. In this article we discuss the extension to finite temperatures and the resulting phase diagram for the isospin symmetric medium.
Pseudo-phase Diagram of Cholesterol-Rich Filamentous, Helical Ribbon, and Crystal Microstructures
NASA Astrophysics Data System (ADS)
Miroshnikova, Y. A.; Elsenbeck, M.; Ou, Guanqing; Zastavker, Y. V.; Kashuri, K.; Iannacchione, G. S.
2009-03-01
Optical and calorimetric techniques are employed to study temperature and concentration dependence of three self-assembled microstructure types formed in Chemically Defined Lipid Concentrate (CDLC): filaments, helical ribbons, and crystals. CDLC consists of cholesterol, bilayer-forming amphiphiles, and micelle-forming amphiphiles in water, and is considered to be a model system for cholesterol crystallization in gallbladder bile. Phase contrast and DIC microscopy indicate the presence of all three microstructure types in all samples studied. Optically observed structural evolution indicates that filaments first bend to form helical ribbons followed by clustering and ``straightening'' of these structures into short and increasingly thickening filaments that dissolve with increasing temperature. Complementary calorimetric studies (differential-scanning and modulation) reveal thermal signatures that correspond to this observed structural evolution, which occurs throughout a large region of metastable chemical coexistence. These results suggest that a pseudo-phase diagram for the microstructures formed in CDLC may be developed to explain the observed behavior of the system.
Extracting the LiV3O8 Phase diagram by cluster expansion
NASA Astrophysics Data System (ADS)
Jiang, Tonghu; Falk, Michael
2011-03-01
LiV3O8 as a lithium battery cathode material has many advantages over current commercialized counterparts, which has prompted interest in improving its electrochemical behavior. However, no clear picture of its structural chemistry and phase behavior has emerged from experimental investigations. In the current work, LiV3O8 was studied using computational methods. A cluster expansion was constructed based on energetic data from density functional theory calculation. The CE was employed to reveal structural information regarding this material. DFT calculation using the local density approximation were found to be deficient in correctly predicting ground states leading to mismatch between experimental and computational results, while generalized gradient approximation gives closer agreement with experimental data. A tentative phase diagram was obtained with the help of Metropolis Monte Carlo calculations. Research supported by National Science Foundation, Cyber Discovery and Innovation under award 102776511027729.
Comelles, F; Caelles, J; Parra, J L; Leal, J S
1992-08-01
Synopsis Multicomponent gel formulations capable of assimilating, simultaneously, several active ingredients of potential application in the cosmetic field were studied. The possibility of formation of a transparent gel was determined using a method which consisted in the optimization of several lipophilic basic compositions, composed of oil, a mixture of surfactants, a sunscreen agent, several vitamins and antioxidants situated in the base of a regular tetrahedron that symbolized the considered system. To this, a polar phase made of water, a cosolvent and urea in appropriate proportions and situated in the fourth vertex, was progressively added. It may be concluded, that the use of phase diagrams on cosmetic systems, constitutes a useful way to select the components and their mutual ratios, allowing an adaptation to the specific requested conditions of formulation.
Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt
Pujari, B. S.; Larson, P.; Antropov, V. P.; Belashchenko, K. D.
2015-07-28
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. The application to the Fe1–xMnxPt “magnetic chameleon” system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phasemore » diagram is demonstrated.« less
Cao, Xiaoxiao; Huang, Yingying; Li, Wenbo; Zheng, Zhaoyang; Jiang, Xue; Su, Yan; Zhao, Jijun; Liu, Changling
2016-01-28
Natural gas hydrates are inclusion compounds composed of major light hydrocarbon gaseous molecules (CH4, C2H6, and C3H8) and a water clathrate framework. Understanding the phase stability and formation conditions of natural gas hydrates is crucial for their future exploitation and applications and requires an accurate description of intermolecular interactions. Previous ab initio calculations on gas hydrates were mainly limited by the cluster models, whereas the phase diagram and equilibrium conditions of hydrate formation were usually investigated using the thermodynamic models or empirical molecular simulations. For the first time, we construct the chemical potential phase diagrams of type II clathrate hydrates encapsulated with methane/ethane/propane guest molecules using first-principles thermodynamics. We find that the partially occupied structures (136H2O·1CH4, 136H2O·16CH4, 136H2O·20CH4, 136H2O·1C2H6, and 136H2O·1C3H8) and fully occupied structures (136H2O·24CH4, 136H2O·8C2H6, and 136H2O·8C3H8) are thermodynamically favorable under given pressure-temperature (p-T) conditions. The theoretically predicted equilibrium pressures for pure CH4, C2H6 and C3H8 hydrates at the phase transition point are consistent with the experimental data. These results provide valuable guidance for establishing the relationship between the accurate description of intermolecular noncovalent interactions and the p-T equilibrium conditions of clathrate hydrates and other molecular crystals.
Cao, Xiaoxiao; Huang, Yingying; Li, Wenbo; Zheng, Zhaoyang; Jiang, Xue; Su, Yan; Zhao, Jijun; Liu, Changling
2016-01-28
Natural gas hydrates are inclusion compounds composed of major light hydrocarbon gaseous molecules (CH4, C2H6, and C3H8) and a water clathrate framework. Understanding the phase stability and formation conditions of natural gas hydrates is crucial for their future exploitation and applications and requires an accurate description of intermolecular interactions. Previous ab initio calculations on gas hydrates were mainly limited by the cluster models, whereas the phase diagram and equilibrium conditions of hydrate formation were usually investigated using the thermodynamic models or empirical molecular simulations. For the first time, we construct the chemical potential phase diagrams of type II clathrate hydrates encapsulated with methane/ethane/propane guest molecules using first-principles thermodynamics. We find that the partially occupied structures (136H2O·1CH4, 136H2O·16CH4, 136H2O·20CH4, 136H2O·1C2H6, and 136H2O·1C3H8) and fully occupied structures (136H2O·24CH4, 136H2O·8C2H6, and 136H2O·8C3H8) are thermodynamically favorable under given pressure-temperature (p-T) conditions. The theoretically predicted equilibrium pressures for pure CH4, C2H6 and C3H8 hydrates at the phase transition point are consistent with the experimental data. These results provide valuable guidance for establishing the relationship between the accurate description of intermolecular noncovalent interactions and the p-T equilibrium conditions of clathrate hydrates and other molecular crystals. PMID:26745181
NASA Astrophysics Data System (ADS)
Liu, Guang-Hua; Dou, Jun-Ya; Lu, Peng
2016-03-01
The effect of the Dzyaloshinskii-Moriya interaction (DMI) on ground-state phase diagrams of spin-1 Heisenberg-Ising alternating chains is investigated by the infinite time-evolving block decimation method. Three rich phase diagrams for three cases with different DMIs are obtained and discussed systematically. The DMI on even bonds plays a key role in the ground-state phase diagram, especially the appearance of the Haldane phase. However, the DMI on odd bonds seems to have very weak effect on the phase diagram. Both the odd- and even-string orders become nonzero in the Haldane phase, and have their maximum values at θ = π. For the odd-dimer phase, the even-string correlator vanishes absolutely despite varying θ, but a double-peak structure of the odd-string correlator is observed. Odd-string correlator becomes maximum at θ = π / 2 and 3 π / 2, but vanishes at θ = π. It indicates that the generalized string correlator can be used to distinguish the odd-dimer from the Haldane phase. Doubly degenerate entanglement spectrum is observed in the Haldane phase, which can be regarded as a clear signature of the existence of topological orders. Strong enough transverse nearest-neighbor correlations are found to be very important for the appearance of the Haldane and the odd-dimer phases.
Optimization of the thermodynamic properties and phase diagrams of P2O5-containing systems
NASA Astrophysics Data System (ADS)
Hudon, Pierre; Jung, In-Ho
2014-05-01
P2O5 is an important oxide component in the late stage products of numerous igneous rocks such as granites and pegmatites. Typically, P2O5 combines with CaO and crystallizes in the form of apatite, while in volatile-free conditions, Ca-whitlockite is formed. In spite of their interest, the thermodynamic properties and phase diagrams of P2O5-containg systems are not well known yet. In the case of the pure P2O5 for example, no experimental thermodynamic data are available for the liquid and the O and O' solid phases. As a result, we re-evaluated all the thermodynamic and phase diagram data of the P2O5 unary system [1]. Optimization of the thermodynamic properties and phase diagrams of the binary P2O5 systems was then performed including the Li2O-, Na2O-, MgO-, CaO-, BaO-, MnO-, FeO-, Fe2O3-, ZnO-, Al2O3-, and SiO2-P2O5 [2] systems. All available thermodynamic and phase equilibrium data were simultaneously reproduced in order to obtain a set of model equations for the Gibbs energies of all phases as functions of temperature and composition. In particular, the Gibbs energy of the liquid solution was described using the Modified Quasichemical Model [3-5] implemented in the FactSage software [6]. Thermodynamic modeling of the Li2O-Na2O-K2O-MgO-CaO-FeO-Fe2O3-Al2O3-SiO2 system, which include many granite-forming minerals such as nepheline, leucite, pyroxene, melilite, feldspar and spinel is currently in progress. [1] Jung, I.-H., Hudon, P. (2012) Thermodynamic assessment of P2O5. J. Am. Ceram. Soc., 95 (11), 3665-3672. [2] Rahman, M., Hudon, P. and Jung, I.-H. (2013) A coupled experimental study and thermodynamic modeling of the SiO2-P2O5 system. Metall. Mater. Trans. B, 44 (4), 837-852. [3] Pelton, A.D. and Blander, M. (1984) Computer-assisted analysis of the thermodynamic properties and phase diagrams of slags. Proc. AIME Symp. Metall. Slags Fluxes, TMS-AIME, 281-294. [4] Pelton, A.D. and Blander, M. (1986) Thermodynamic analysis of ordered liquid solutions by a modified
NASA Astrophysics Data System (ADS)
Kasirga, T. Serkan
The metal-insulator transition (MIT) in vanadium dioxide (VO2) has attracted waves of attention after its rst observation by Morin in 1959. There are several reasons for the interest in this material. First, its metal-insulator transition is at an easily accessible temperature which allows investigators to study the eect of strong electronic correlations with little eort. Second reason is VO2 oers many applications, although most of them are mundane, a few may have signicant eects on dierent areas of technology. However, even after over half a century there is still a debate about the nature of the MIT and non of the applications proposed have been realized. The main culprit for this is the diculties in studying the bulk crystals of VO 2. In bulk crystals, defects in the crystal, impurities and domain structure causes irreproducible results. This combined with the theoretical challenges made studying VO2 and realization of applications impractical. However, recent discovery of the growth technique for growing the nano-scale crystals, revitalized the interest in VO2. In this dissertation I present the experimental studies that we performed on VO2. I discussed the ndings from three major studies we performed; photoresponse, finding the strain-temperature phase diagram and hydrogen doping of VO2. We used scanning photocurrent microscopy technique to reveal the light-matter interaction in VO2. Suspended nanobeam devices are used in the experiments and results revealed that photoresponse of VO2 is dominated by the thermal eects and there is no photovoltaic contribution. Results are published in Nature Nanotechnology in 2012 . In the second study, we determined the strain-temperature phase stability diagram of VO2. This is the first ever determination of the phase diagram of a solid state phase transition. Also our studies revealed that the triple point coincides with the critical point, which has important implications for both theoretical studies of the MIT in VO 2 and
The Structure and Phase Diagram of Chiral Alkyl-Serine Monolayers on Mercury
L Tamam; D Medina; T Menahem; Y Mastai; E Sloutskin; S Yefet; M Deutsch
2011-12-31
The structure of liquid-mercury-supported Langmuir films (LFs) of chiral serine-modified fatty acid molecules was studied as a function of length, n = 8-22 carbons, temperature, T = 5-25 C, and surface coverage, A {approx} 40-200 {angstrom}{sup 2} per molecule, for both homochiral and heterochiral compounds. Using surface pressure {pi}-area A isotherms and surface-specific synchrotron X-ray diffraction methods the phase diagram was determined in detail. No lateral order was found for phases comprising surface-parallel molecules, in contrast with unmodified fatty acid LFs on mercury. For phases comprising standing-up molecules, long range lateral order was found for n {>=} 12, but no order for n = 8. The molecules in the ordered phases are extended, and tilt rigidly by {approx}40{sup o} from the surface normal. The homochiral LFs pack in an oblique, single-molecule, unit cell. The heterochiral LFs pack in a body-centered rectangular unit cell, containing two molecules. Unlike unmodified fatty acid LFs, the structure of the standing-up phase does not vary with n, T or A. The interactions underlying these characteristics, and the role of chirality, are discussed.
Phase diagram of interlayer Josephson vortices in underdoped YBa 2Cu 3O y
NASA Astrophysics Data System (ADS)
Nishizaki, Terukazu; Takahashi, Yuki; Kobayashi, Norio
2008-04-01
In order to study the phase diagram of interlayer vortices in high-Tc superconductors, we have prepared untwinned single crystals of YBa2Cu3Oy with the various oxygen content. We also measured the c-axis resistivity ρc(T) in magnetic fields H parallel to the ab plane. In YBa2Cu3Oy (Tc ∼ 60 K), the vortex liquid phase freezes into the Josephson vortex glass through two-stage processes with decreasing temperature in the high-H region above 5 T. Since the two phase transition lines consist of the first-order transition line TL(H) and the second-order transition line Tg(H), the intermediated phase in the region of Tg(H) < T < TL(H) is considered to be the vortex slush phase. We find that the oscillatory field dependence of the TL(H) line and ρc(T) under high current densities corresponds to the commensurability between the vortex spacing and the period of the CuO2 planes.
Solidification behavior and structure of Al-Cu alloy welds
Brooks, J.A.; Li, M.; Yang, N.C.Y.
1997-09-01
The microsegregation behavior of electron beam (EB) and gas tungsten arc (GTA) welds of Al-Cu alloys covering a range from 0.19 to 7.74 wt% Cu were characterized for dendrite core concentrations and fraction eutectic solidification. Although a single weld speed of 12.7 mm/sec was used, some differences were observed in the segregation behavior of the two weld types. The microsegregation behavior was also modeled using a finite differences technique considering dendrite tip and eutectic undercooling and solid state diffusion. Fairly good agreement was observed between measured and calculated segregation behavior although differences between the two weld types could not be completely accounted for. The concept of dendrite tip undercooling was used to explain the formation of a single through thickness centerline grain in the higher alloy content GTA welds.
Phase diagram of the Bose-Hubbard model with T{sub 3} symmetry
Rizzi, Matteo; Fazio, Rosario; Cataudella, Vittorio
2006-04-01
We study the quantum phase transition between the insulating and the globally coherent superfluid phases in the Bose-Hubbard model with T{sub 3} structure, the 'dice lattice'. Even in the absence of any frustration the superfluid phase is characterized by modulation of the order parameter on the different sublattices of the T{sub 3} structure. The zero-temperature critical point as a function of magnetic field shows the characteristic 'butterfly' form. At full frustration the superfluid region is strongly suppressed. In addition, due to the existence of the Aharonov-Bohm cages at f=1/2, we find some evidence for the existence of an intermediate insulating phase characterized by a zero superfluid stiffness but finite compressibility. In this intermediate phase bosons are localized due to the external frustration and the topology of the T{sub 3} lattice. We name this new phase the Aharonov-Bohm insulator. In the presence of charge frustration the phase diagram acquires the typical lobe structure. The form and hierarchy of the Mott insulating states with fractional fillings are dictated by the particular topology of the T{sub 3} lattice. The results presented were obtained by a variety of analytical methods: mean-field and variational techniques to approach the phase boundary from the superconducting side and a strongly coupled expansion appropriate for the Mott insulating region. In addition we performed quantum Monte Carlo simulations of the corresponding (2+1)-dimensional XY model to corroborate the analytical calculations with a more accurate quantitative analysis. We finally discuss experimental realization of the T{sub 3} lattice both with optical lattices and with Josephson junction arrays.
Exotic phase diagram of a cluster charging model of bosons on the kagome lattice
NASA Astrophysics Data System (ADS)
Isakov, Sergei V.; Paramekanti, Arun; Kim, Yong Baek
2007-12-01
We study a model of hard-core bosons on the kagome lattice with short-range hopping (t) and repulsive interactions (V) . This model directly maps onto an easy-axis S=1/2 XXZ model on the kagome lattice and is also related, at large V/t , to a quantum dimer model on the triangular lattice. Using quantum Monte Carlo numerics, we map out the phase diagram of this model at half-filling. At T=0 , we show that this model exhibits a superfluid phase at small V/t and an insulating phase at large V/t , separated by a continuous quantum phase transition at Vc/t≈19.8 . The insulating phase at T=0 appears to have no conventional broken symmetries, and is thus a uniform Mott insulator (a “spin liquid” in magnetic language). We characterize this insulating phase as a uniform Z2 fractionalized insulator from the topological order in the ground state and estimate its vison gap. Consistent with this identification, there is no apparent thermal phase transition upon heating the insulator. The insulating phase instead smoothly crosses over into the high temperature paramagnet via an intermediate cooperative paramagnetic regime. We also study the superfluid-to-normal thermal transition for V
Lin, Yi-Bin; Zhu, Dao-Wei; Wang, Tao; Song, Jian; Zou, Yong-Shui; Zhang, Yong-Lian; Lin, Sheng-Xiang
2009-02-23
A new parameter 'relative crystallizability' for protein crystallization has been proposed, and its relationship with protein solubility and crystallization success has been studied (Zhu et al. J. Struct. Biol. 2006, 154, 297). Here we further construct the phase diagrams of a larger number of proteins, study the phase modification as a function of temperature, and establish the relationship between the nucleation zone area (S{sub N}) and crystallization success. The phase diagrams of 10 proteins were constructed and their S{sub N} were compared, demonstrating that temperature modifies the protein nucleation zone. Such modification can significantly enlarge the S{sub N} and increase protein crystallizability. For example, the S{sub N} of ribonuclease S and trypsin increases by 2.4- and 1.6-fold when the temperature moves to 277 K from 295 K, while at the same time the crystallization hits increase from 20.8% to 42.9% and 12.5% to 25%, respectively. S{sub N} of chymotrypsinogen A and concanavalin A increases by 1.6- and 1.7-fold (277 to 295 K), while the hits increase from 37.5% to 54.2% and 43.3% to 73.4%, respectively. Such an excellent agreement strongly supports the validity of protein 'relative crystallizability', and crystallization screening at several temperatures can significantly increase the success for most proteins. A new protein epididymal-specific lipocalin was crystallized by varying temperature, yielding quickly the first crystals, and complete data sets have been collected at 1.97 {angstrom}.
Non-linear least squares analysis of phase diagrams for non-ideal binary mixtures of phospholipids.
Brumbaugh, E E; Johnson, M L; Huang, C H
1990-01-01
A computer program for non-linear least squares minimization has been applied to construct temperature-composition phase diagrams for several binary systems of different phospholipids based on their calorimetric data. The calculated phase diagram is guided to fit the calorimetric data with two adjustable parameters that describe the non-ideal mixing of lipid components in the gel and liquid-crystalline phases. The parameter estimation procedure is presented to show that the computer program can be used not only to generate phase diagrams with characteristic shapes but also to numerically estimate the lipid-lipid pair interactions between the mixed and the like pairs in the two-dimensional plane of the bilayer in both the gel and liquid-crystalline states. The binary lipid systems examined include dimyristoylphosphatidylcholine/1-palmitoyl-2-stearoylphosphatidylchol ine, 1-capryl-2-behenoylphosphatidylcholine/1-behenoyl-2-lauro ylphosphatidylcholine, and 1-stearoyl-2-caprylphosphatidylcholine/dimyristoylphosphatidylchol ine.
Trajectory of the cosmic plasma through the quark matter phase diagram
NASA Astrophysics Data System (ADS)
McInnes, Brett
2016-02-01
Experimental studies of the quark-gluon plasma (QGP) focus on two, in practice distinct, regimes: one in which the baryonic chemical potential μB is essentially zero, the other in which it is of the same order of magnitude as the temperature. The cosmic QGP which dominates the early universe after reheating is normally assumed to be of the first kind, but recently it has been suggested that it might well be of the second: this is the case in the theory of "little inflation." If that is so, then it becomes a pressing issue to fix the trajectory of the Universe, as it cools, through the quark matter phase diagram: in particular, one wishes to know where in that diagram the plasma epoch ends, so that the initial conditions of the hadronic epoch can be determined. Here we combine various tools from strongly coupled QGP theory (the latest lattice results, together with gauge-gravity duality) in order to constrain that trajectory, assuming that little inflation did occur.
How little data is enough? Phase-diagram analysis of sparsity-regularized X-ray computed tomography
Jørgensen, J. S.; Sidky, E. Y.
2015-01-01
We introduce phase-diagram analysis, a standard tool in compressed sensing (CS), to the X-ray computed tomography (CT) community as a systematic method for determining how few projections suffice for accurate sparsity-regularized reconstruction. In CS, a phase diagram is a convenient way to study and express certain theoretical relations between sparsity and sufficient sampling. We adapt phase-diagram analysis for empirical use in X-ray CT for which the same theoretical results do not hold. We demonstrate in three case studies the potential of phase-diagram analysis for providing quantitative answers to questions of undersampling. First, we demonstrate that there are cases where X-ray CT empirically performs comparably with a near-optimal CS strategy, namely taking measurements with Gaussian sensing matrices. Second, we show that, in contrast to what might have been anticipated, taking randomized CT measurements does not lead to improved performance compared with standard structured sampling patterns. Finally, we show preliminary results of how well phase-diagram analysis can predict the sufficient number of projections for accurately reconstructing a large-scale image of a given sparsity by means of total-variation regularization. PMID:25939620
High pressure–low temperature phase diagram of barium: Simplicity versus complexity
Desgreniers, Serge; Tse, John S.; Matsuoka, Takahiro; Ohishi, Yasuo
2015-11-30
Barium holds a distinctive position among all elements studied upon densification. Indeed, it was the first example shown to violate the long-standing notion that high compression of simple metals should preserve or yield close-packed structures. From modest pressure conditions at room temperature, barium transforms at higher pressures from its simple structures to the extraordinarily complex atomic arrangements of the incommensurate and self-hosting Ba-IV phases. By a detailed mapping of the pressure/temperature structures of barium, we demonstrate the existence of another crystalline arrangement of barium, Ba-VI, at low temperature and high pressure. The simple structure of Ba-VI is unlike that of complex Ba-IV, the phase encountered in a similar pressure range at room temperature. First-principles calculations predict Ba-VI to be stable at high pressure and superconductive. The results illustrate the complexity of the low temperature-high pressure phase diagram of barium and the significant effect of temperature on structural phase transformations.
Electronic and magnetic phase diagram in KxFe2-ySe2 superconductors
Yan, Y. J.; Zhang, M.; Wang, A. F.; Ying, J. J.; Li, Z. Y.; Qin, W.; Luo, X. G.; Li, J. Q.; Hu, Jiangping; Chen, X. H.
2012-01-01
The correlation and competition between antiferromagnetism and superconductivity are one of the most fundamental issues in high temperature superconductors. Superconductivity in high temperature cuprate superconductors arises from suppressing an antiferromagnetic (AFM) Mott insulator1 while in iron-pnictide superconductors arises from AFM semimetals and can coexist with AFM orders23456789. This difference raises many intriguing debates on the relation between the two classes of high temperature superconductors. Recently, superconductivity at 32 K has been reported in iron-chalcogenide superconductors AxFe2−ySe2 (A = K, Rb, and Cs)101112. They have the same structure as that of iron-pnictide 122-system131415. Here, we report electronic and magnetic phase diagram of KxFe2−ySe2 system as a function of Fe valence. We find a superconducting phase sandwiched between two AFM insulating phases. The two insulating phases are characterized by two distinct superstructures caused by Fe vacancy orders with modulation wave vectors of q1 = (1/5, 3/5, 0) and q2 = (1/4, 3/4, 0), respectively. PMID:22355726
Physiologically motivated multiplex Kuramoto model describes phase diagram of cortical activity
NASA Astrophysics Data System (ADS)
Sadilek, Maximilian; Thurner, Stefan
2015-05-01
We derive a two-layer multiplex Kuramoto model from Wilson-Cowan type physiological equations that describe neural activity on a network of interconnected cortical regions. This is mathematically possible due to the existence of a unique, stable limit cycle, weak coupling, and inhibitory synaptic time delays. We study the phase diagram of this model numerically as a function of the inter-regional connection strength that is related to cerebral blood flow, and a phase shift parameter that is associated with synaptic GABA concentrations. We find three macroscopic phases of cortical activity: background activity (unsynchronized oscillations), epileptiform activity (highly synchronized oscillations) and resting-state activity (synchronized clusters/chaotic behaviour). Previous network models could hitherto not explain the existence of all three phases. We further observe a shift of the average oscillation frequency towards lower values together with the appearance of coherent slow oscillations at the transition from resting-state to epileptiform activity. This observation is fully in line with experimental data and could explain the influence of GABAergic drugs both on gamma oscillations and epileptic states. Compared to previous models for gamma oscillations and resting-state activity, the multiplex Kuramoto model not only provides a unifying framework, but also has a direct connection to measurable physiological parameters.
From zirconia to yttria: Sampling the YSZ phase diagram using sputter-deposited thin films
NASA Astrophysics Data System (ADS)
Götsch, Thomas; Wallisch, Wolfgang; Stöger-Pollach, Michael; Klötzer, Bernhard; Penner, Simon
2016-02-01
Yttria-stabilized zirconia (YSZ) thin films with varying composition between 3 mol% and 40 mol% have been prepared by direct-current ion beam sputtering at a substrate temperature of 300 °C, with ideal transfer of the stoichiometry from the target to the thin film and a high degree of homogeneity, as determined by X-ray photoelectron and energy-dispersive X-ray spectroscopy. The films were analyzed using transmission electron microscopy, revealing that, while the films with 8 mol% and 20 mol% yttria retain their crystal structure from the bulk compound (tetragonal and cubic, respectively), those with 3 mol% and 40 mol% Y2O3 undergo a phase transition upon sputtering (from a tetragonal/monoclinic mixture to purely tetragonal YSZ, and from a rhombohedral structure to a cubic one, respectively). Selected area electron diffraction shows a strong texturing for the three samples with lower yttria-content, while the one with 40 mol% Y2O3 is fully disordered, owing to the phase transition. Additionally, AFM topology images show somewhat similar structures up to 20 mol% yttria, while the specimen with the highest amount of dopant features a lower roughness. In order to facilitate the discussion of the phases present for each sample, a thorough review of previously published phase diagrams is presented.
Phase diagram of the lattice G{sub 2} Higgs model
Wellegehausen, Bjoern H.; Wipf, Andreas; Wozar, Christian
2011-06-01
We study the phases and phase transition lines of the finite temperature G{sub 2} Higgs model. Our work is based on an efficient local hybrid Monte-Carlo algorithm which allows for accurate measurements of expectation values, histograms, and susceptibilities. On smaller lattices we calculate the phase diagram in terms of the inverse gauge coupling {beta} and the hopping parameter {kappa}. For {kappa}{yields}0 the model reduces to G{sub 2} gluodynamics and for {kappa}{yields}{infinity} to SU(3) gluodynamics. In both limits the system shows a first order confinement-deconfinement transition. We show that the first order transitions at asymptotic values of the hopping parameter are almost joined by a line of first order transitions. A careful analysis reveals that there exists a small gap in the line where the first order transitions turn into continuous transitions or a crossover region. For {beta}{yields}{infinity} the gauge degrees of freedom are frozen and one finds a nonlinear O(7) sigma model which exhibits a second order transition from a massive O(7) symmetric to a massless O(6) symmetric phase. The corresponding second order line for large {beta} remains second order for intermediate {beta} until it comes close to the gap between the two first order lines. Besides this second order line and the first order confinement-deconfinement transitions we find a line of monopole-driven bulk transitions which do not interfere with the confinement-deconfinment transitions.
NASA Astrophysics Data System (ADS)
Honorato Rios, Camila; Kuhnhold, Anja; Bruckner, Johanna; Dannert, Rick; Schilling, Tanja; Lagerwall, Jan
2016-05-01
The cholesteric liquid crystal self-assembly of water-suspended cellulose nanocrystal (CNC) into a helical arrangement was observed already more than 20 years ago and the phenomenon was used to produce iridescent solid films by evaporating the solvent or via sol-gel processing. Yet it remains challenging to produce optically uniform films and to control the pitch reproducibly, reflecting the complexity of the three-stage drying process that is followed in preparing the films. An equilibrium liquid crystal phase formation stage is followed by a non-equilibrium kinetic arrest, which in turn is followed by structural collapse as the remaining solvent is evaporated. Here we focus on the first of these stages, combining a set of systematic rheology and polarizing optics experiments with computer simulations to establish a detailed phase diagram of aqueous CNC suspensions with two different values of the surface charge, up to the concentration where kinetic arrest sets in. We also study the effect of varying ionic strength of the solvent. Within the cholesteric phase regime, we measure the equilibrium helical pitch as a function of the same parameters. We report a hitherto unnoticed change in character of the isotropic-cholesteric transition at increasing ionic strength, with a continuous weakening of the first-order character up to the point where phase coexistence is difficult to detect macroscopically due to substantial critical fluctuations.
NASA Astrophysics Data System (ADS)
Asta, Mark David
In this dissertation it is shown how quantum and statistical mechanical computational techniques can be combined in order to make possible the calculation of thermodynamic properties for solid-state binary substitutional alloy phases from first principles, i.e., from a knowledge of only basic crystallographic information and the atomic numbers of the alloy constituents. The framework which is discussed here for performing such calculations is based on the formalism of cluster expansions. Using this formalism the statistical mechanical problem of computing substitutional alloy thermodynamic properties can be reduced to that of solving a generalized Ising model. It is shown how the parameters describing atomic interactions in such an Ising model can be derived with the structure inversion method from the results of quantum mechanical calculations of zero-temperature total energies for a number of ordered stoichiometric alloy compounds sharing a common underlying parent structure. Once the parameters in the generalized Ising model have been derived, alloy thermodynamic properties can be calculated by a variety of statistical mechanical techniques. In the work presented here the quantum and statistical mechanical calculations have been performed using the linear muffin-tin orbital and cluster variation methods, respectively. These computational methods are both described in some detail. The formalism and computational techniques mentioned in the previous paragraph are applied to the study of alloy phase stability in the Ti-Al and Cd-Mg systems. For Cd -Mg an effort is made to determine the relative magnitudes of the contributions to the alloy free energy arising from configurational disorder, structural relaxations, as well as vibrational and electronic excitations. It is shown that when all of these different contributions to the free energy are included, the calculated solid-state portion of the composition-temperature phase diagram for the Cd -Mg system is in
Effect of a prior stretch on the aging response of an Al-Cu-Li-Ag-Mg-Zr alloy
NASA Technical Reports Server (NTRS)
Kumar, K. S.; Brown, S. A.; Pickens, Joseph R.
1991-01-01
Recently, a family of Al-Cu-Li alloys containing minor amounts of Ag, Mg, and Zr and having desirable combinations of strength and toughness were developed. The Weldalite (trademark) alloys exhibit a unique characteristic in that with or without a prior stretch, they obtain significant strength-ductility combinations upon natural and artificial aging. The ultra-high strength (approximately 690 MPa yield strength) in the peak-aged tempers (T6 and T8) were primarily attributed to the extremely fine T(sub 1) (Al2CuLi) or T(sub 1)-type precipitates that occur in these alloys during artificial aging, whereas the significant natural aging response observed is attributed to strengthening from delta prime (Al3Li) and GP zones. In recent work, the aging behavior of an Al-Cu-Li-Ag-Mg alloy without a prior stretch was followed microstructurally from the T4 to the T6 condition. Commercial extrusions, rolled plates, and sheets of Al-Cu-Li alloys are typically subjected to a stretching operation before artificial aging to straighten the extrusions and, more importantly, introduce dislocations to simulate precipitation of strengthening phases such as T(sub 1) by providing relatively low-energy nucleation sites. The goals of this study are to examine the microstructure that evolves during aging of an alloy that was stretch after solution treatment and to compare the observations with those for the unstretched alloy.
Devil's Staircase Phase Diagram of the Fractional Quantum Hall Effect in the Thin-Torus Limit
NASA Astrophysics Data System (ADS)
Rotondo, Pietro; Molinari, Luca Guido; Ratti, Piergiorgio; Gherardi, Marco
2016-06-01
After more than three decades, the fractional quantum Hall effect still poses challenges to contemporary physics. Recent experiments point toward a fractal scenario for the Hall resistivity as a function of the magnetic field. Here, we consider the so-called thin-torus limit of the Hamiltonian describing interacting electrons in a strong magnetic field, restricted to the lowest Landau level, and we show that it can be mapped onto a one-dimensional lattice gas with repulsive interactions, with the magnetic field playing the role of the chemical potential. The statistical mechanics of such models leads us to interpret the sequence of Hall plateaux as a fractal phase diagram whose landscape shows a qualitative agreement with experiments.
Phase diagram of the three-dimensional Anderson model for short-range speckle potentials
NASA Astrophysics Data System (ADS)
Pasek, M.; Zhao, Z.; Delande, D.; Orso, G.
2015-11-01
We investigate the localization properties of atoms moving in a three-dimensional optical lattice in the presence of a disorder potential having the same probability distribution P (V ) as laser speckles, and a spatial correlation length much shorter than the lattice spacing. We find that the disorder-averaged (single-particle) Green's function, calculated via the coherent-potential approximation, is in very good agreement with exact numerics. Using the transfer-matrix method, we compute the phase diagram in the energy-disorder plane and show that its peculiar shape can be understood from the self-consistent theory of localization. In particular, we recover the large asymmetry in the position of the mobility edge for blue and red speckles, which was recently observed numerically for spatially correlated speckle potentials.
Phase diagram for the transition from photonic crystals to dielectric metamaterials.
Rybin, Mikhail V; Filonov, Dmitry S; Samusev, Kirill B; Belov, Pavel A; Kivshar, Yuri S; Limonov, Mikhail F
2015-12-02
Photonic crystals and dielectric metamaterials represent two different classes of artificial media but are often composed of similar structural elements. The question is how to distinguish these two types of periodic structures when their parameters, such as permittivity and lattice constant, vary continuously. Here we discuss transition between photonic crystals and dielectric metamaterials and introduce the concept of a phase diagram, based on the physics of Mie and Bragg resonances. We show that a periodic photonic structure transforms into a metamaterial when the Mie gap opens up below the lowest Bragg bandgap where the homogenization approach can be justified and the effective permeability becomes negative. Our theoretical approach is confirmed by microwave experiments for a metacrystal composed of tubes filled with heated water. This analysis yields deep insight into the properties of periodic structures, and provides a useful tool for designing different classes of electromagnetic materials with variable parameters.
Perspective on the phase diagram of cuprate high-temperature superconductors
Rybicki, Damian; Jurkutat, Michael; Reichardt, Steven; Kapusta, Czesław; Haase, Jürgen
2016-01-01
Universal scaling laws can guide the understanding of new phenomena, and for cuprate high-temperature superconductivity the influential Uemura relation showed, early on, that the maximum critical temperature of superconductivity correlates with the density of the superfluid measured at low temperatures. Here we show that the charge content of the bonding orbitals of copper and oxygen in the ubiquitous CuO2 plane, measured with nuclear magnetic resonance, reproduces this scaling. The charge transfer of the nominal copper hole to planar oxygen sets the maximum critical temperature. A three-dimensional phase diagram in terms of the charge content at copper as well as oxygen is introduced, which has the different cuprate families sorted with respect to their maximum critical temperature. We suggest that the critical temperature could be raised substantially if one were able to synthesize materials that lead to an increased planar oxygen hole content at the expense of that of planar copper. PMID:27150719
Devil's Staircase Phase Diagram of the Fractional Quantum Hall Effect in the Thin-Torus Limit.
Rotondo, Pietro; Molinari, Luca Guido; Ratti, Piergiorgio; Gherardi, Marco
2016-06-24
After more than three decades, the fractional quantum Hall effect still poses challenges to contemporary physics. Recent experiments point toward a fractal scenario for the Hall resistivity as a function of the magnetic field. Here, we consider the so-called thin-torus limit of the Hamiltonian describing interacting electrons in a strong magnetic field, restricted to the lowest Landau level, and we show that it can be mapped onto a one-dimensional lattice gas with repulsive interactions, with the magnetic field playing the role of the chemical potential. The statistical mechanics of such models leads us to interpret the sequence of Hall plateaux as a fractal phase diagram whose landscape shows a qualitative agreement with experiments. PMID:27391740
Perspective on the phase diagram of cuprate high-temperature superconductors.
Rybicki, Damian; Jurkutat, Michael; Reichardt, Steven; Kapusta, Czesław; Haase, Jürgen
2016-01-01
Universal scaling laws can guide the understanding of new phenomena, and for cuprate high-temperature superconductivity the influential Uemura relation showed, early on, that the maximum critical temperature of superconductivity correlates with the density of the superfluid measured at low temperatures. Here we show that the charge content of the bonding orbitals of copper and oxygen in the ubiquitous CuO2 plane, measured with nuclear magnetic resonance, reproduces this scaling. The charge transfer of the nominal copper hole to planar oxygen sets the maximum critical temperature. A three-dimensional phase diagram in terms of the charge content at copper as well as oxygen is introduced, which has the different cuprate families sorted with respect to their maximum critical temperature. We suggest that the critical temperature could be raised substantially if one were able to synthesize materials that lead to an increased planar oxygen hole content at the expense of that of planar copper. PMID:27150719
Phase diagram of the classical Heisenberg model in a trimodal random field distribution
NASA Astrophysics Data System (ADS)
Santos-Filho, A.; Albuquerque, D. F. de; Santos-Filho, J. B.; Batista, T. S. Araujo
2016-11-01
The classical spin 1 / 2 Heisenberg model on a simple cubic lattice, with fluctuating bond interactions between nearest neighbors and in the presence of a random magnetic field, is investigated by effective field theory based on two-spin cluster. The random field is drawn from the asymmetric and anisotropic trimodal probability distribution. The fluctuating bond is extracted from the symmetric and anisotropic bimodal probability. We estimate the transition temperatures, and the phase diagram in the Tc- h, Tc- p and Tc - α planes. We observe that the temperature of the tricritical point decreases with the increase of disorder in exchange interactions until the system ceases to display tricritical behavior. The disorder of the interactions and reentrant phenomena depends on the trimodal distribution of the random field.
Phase diagrams for the spatial public goods game with pool punishment.
Szolnoki, Attila; Szabó, György; Perc, Matjaž
2011-03-01
The efficiency of institutionalized punishment is studied by evaluating the stationary states in the spatial public goods game comprising unconditional defectors, cooperators, and cooperating pool punishers as the three competing strategies. Fines and costs of pool punishment are considered as the two main parameters determining the stationary distributions of strategies on the square lattice. Each player collects a payoff from five five-person public goods games, and the evolution of strategies is subsequently governed by imitation based on pairwise comparisons at a low level of noise. The impact of pool punishment on the evolution of cooperation in structured populations is significantly different from that reported previously for peer punishment. Representative phase diagrams reveal remarkably rich behavior, depending also on the value of the synergy factor that characterizes the efficiency of investments payed into the common pool. Besides traditional single- and two-strategy stationary states, a rock-paper-scissors type of cyclic dominance can emerge in strikingly different ways.
Correlated electronic structures and the phase diagram of hydrocarbon-based superconductors
NASA Astrophysics Data System (ADS)
Kim, Minjae; Choi, Hong Chul; Shim, Ji Hoon; Min, B. I.
2013-11-01
We have investigated correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory. We have found that the ground state of hydrocarbon-based superconductors such as electron-doped picene and coronene is a multi-band Fermi liquid, while that of non-superconducting electron-doped pentacene is a single-band Fermi liquid in the proximity of the metal-insulator transition. The size of the molecular orbital energy level splitting plays a key role in producing the superconductivity of electron-doped hydrocarbon solids. The multi-band nature of hydrocarbon solids would boost the superconductivity through the enhanced density of states at the Fermi level.
Phase diagram of NaxCoO2 studied by Gutzwiller density-functional theory.
Wang, Guang-Tao; Dai, Xi; Fang, Zhong
2008-08-01
The ground state of NaxCoO2 (0.0
NASA Technical Reports Server (NTRS)
Kriegler, F. J.; Christenson, D.; Gordon, M.; Kistler, R.; Lampert, S.; Marshall, R.; Mclaughlin, R.
1974-01-01
The Midas System is a third-generation, fast, multispectral recognition system able to keep pace with the large quantity and high rates of data acquisition from present and projected sensors. A principal objective of the MIDAS Program is to provide a system well interfaced with the human operator and thus to obtain large overall reductions in turn-around time and significant gains in throughput. The hardware and software generated in Phase I of the overall program are described. The system contains a mini-computer to control the various high-speed processing elements in the data path and a classifier which implements an all-digital prototype multivariate-Gaussian maximum likelihood decision algorithm operating at 2 x 100,000 pixels/sec. Sufficient hardware was developed to perform signature extraction from computer-compatible tapes, compute classifier coefficients, control the classifier operation, and diagnose operation. The MIDAS construction and wiring diagrams are given.
Phase diagram for the transition from photonic crystals to dielectric metamaterials
Rybin, Mikhail V.; Filonov, Dmitry S.; Samusev, Kirill B.; Belov, Pavel A.; Kivshar, Yuri S.; Limonov, Mikhail F.
2015-01-01
Photonic crystals and dielectric metamaterials represent two different classes of artificial media but are often composed of similar structural elements. The question is how to distinguish these two types of periodic structures when their parameters, such as permittivity and lattice constant, vary continuously. Here we discuss transition between photonic crystals and dielectric metamaterials and introduce the concept of a phase diagram, based on the physics of Mie and Bragg resonances. We show that a periodic photonic structure transforms into a metamaterial when the Mie gap opens up below the lowest Bragg bandgap where the homogenization approach can be justified and the effective permeability becomes negative. Our theoretical approach is confirmed by microwave experiments for a metacrystal composed of tubes filled with heated water. This analysis yields deep insight into the properties of periodic structures, and provides a useful tool for designing different classes of electromagnetic materials with variable parameters. PMID:26626302
Magnetic phase diagram of the antiferromagnetic pyrochlore Gd2 Ti2 O7
NASA Astrophysics Data System (ADS)
Petrenko, O. A.; Lees, M. R.; Balakrishnan, G.; Paul, D. Mck
2004-07-01
Gd2Ti2O7 is a highly frustrated antiferromagnet on a pyrochlore lattice, where apart from the Heisenberg exchange the spins also interact via dipole-dipole forces. We report on low-temperature specific heat measurements performed on single crystals of Gd2Ti2O7 for three different directions of an applied magnetic field. The measurements reveal the strongly anisotropic behavior of Gd2Ti2O7 in a magnetic field despite the apparent absence of a significant single-ion anisotropy for Gd3+ . The H-T phase diagrams are constructed for H∥[111] , H∥[110] , and H∥[112] . The results indicate that further theoretical work beyond a simple mean-field model is required.
Phase diagrams for the spatial public goods game with pool punishment
NASA Astrophysics Data System (ADS)
Szolnoki, Attila; Szabó, György; Perc, Matjaž
2011-03-01
The efficiency of institutionalized punishment is studied by evaluating the stationary states in the spatial public goods game comprising unconditional defectors, cooperators, and cooperating pool punishers as the three competing strategies. Fines and costs of pool punishment are considered as the two main parameters determining the stationary distributions of strategies on the square lattice. Each player collects a payoff from five five-person public goods games, and the evolution of strategies is subsequently governed by imitation based on pairwise comparisons at a low level of noise. The impact of pool punishment on the evolution of cooperation in structured populations is significantly different from that reported previously for peer punishment. Representative phase diagrams reveal remarkably rich behavior, depending also on the value of the synergy factor that characterizes the efficiency of investments payed into the common pool. Besides traditional single- and two-strategy stationary states, a rock-paper-scissors type of cyclic dominance can emerge in strikingly different ways.
Field-concentration phase diagram of a quantum spin liquid with bond defects
NASA Astrophysics Data System (ADS)
Hüvonen, D.; Ballon, G.; Zheludev, A.
2013-09-01
The magnetic susceptibility of the gapped quantum spin liquid compound (C4H12N2)Cu2Cl6 and its chemically disordered derivatives (C4H12N2)Cu2(Cl1-xBrx)6 are systematically studied in magnetic fields of up to 45 T, as a function of Br concentration. The corresponding field-temperature and field-concentration phase diagrams are determined. Measurements on the disorder-free parent compound are not fully consistent with previously published results by other authors. The effect of Br/Cl substitution on the magnetic properties is superficially similar to that of finite temperature. However, important differences are identified and discussed with reference to the previously studied magnetic excitation spectra.
Density functional theory study of sulfur tolerance of copper: New copper-sulfur phase diagram
NASA Astrophysics Data System (ADS)
Malyi, Oleksandr I.; Bai, Kewu; Kulish, Vadym V.; Wu, Ping; Chen, Zhong
2012-04-01
We study two possible mechanisms of sulfur (S) poisoning of copper (Cu) surfaces: S adsorption and formation of Cu-S compounds. Based on the performed calculations, we predict new Cu-S phase diagram that not only describes the formation of Cu-S compounds but also predicts a dependence of the transition temperature between clean and contaminated Cu surfaces on partial pressure ratio of H2 and H2S (PH2/PH2S). Since conditions under which sulfur sorbs and desorbs at Cu surfaces cannot be predicted directly from the classical thermodynamic database, our study enhances current understanding of Cu-S interaction and mechanisms of S poisoning of Cu-based catalysts.
Noncompact lattice QED with two charges: Phase diagram and renormalization group flow
Ali Khan, A.
1996-06-01
The phase diagram of noncompact lattice QED in four dimensions with staggered fermions of charges 1 and {minus}1/2 is investigated. The renormalized charges are determined and found to be in agreement with perturbation theory. This is an indication that there is no continuum limit with nonvanishing renormalized gauge coupling, and that the theory has a validity bound for every finite value of the renormalized coupling. The renormalization group flow of the charges is investigated and an estimate for the validity bound as a function of the cutoff is obtained. Generalizing this estimate to all fermions in the standard model, it is found that a cutoff at the Planck scale implies that {alpha}{sub {ital R}} has to be less than 1/80. Because of spontaneous chiral symmetry breaking, strongly bound fermion-antifermion composite states are generated. Their spectrum is discussed. {copyright} {ital 1996 The American Physical Society.}
Thermodynamics, compressibility, and phase diagram: shock compression of supercritical fluid xenon.
Zheng, J; Chen, Q F; Gu, Y J; Chen, Z Y; Li, C J
2014-09-28
Supercritical fluids have intriguing behaviors at extreme pressure and temperature conditions, prompting the need for thermodynamic properties of supercritical fluid xenon (SCF) under shock compression. Double-shock experimental data on SCF xenon in the 140 GPa pressure range were directly measured by means of a multi-channel pyrometer and a Doppler-pins-system. It entered the so-called warm dense region. We found that the shock compressed SCF Xe had higher dynamic compression and higher number density than that of liquid Xe at same shock pressure. The larger compressibility of SCF Xe in our experiments could be explained that the increase of electronic excitations and ionizations leaded to a large drop of thermal pressure and a softening of Hugoniot. The high pressure phase diagram of xenon was depicted with the aid of the degeneracy, coupling parameter, and current available experiments on the pressure-temperature plane. PMID:25273430
Microstructure-property relationships in Al-Cu-Li-Ag-Mg Weldalite (tm) alloys, part 2
NASA Technical Reports Server (NTRS)
Langan, T. J.; Pickens, J. R.
1991-01-01
The microstructure and mechanical properties of the ultrahigh strength Al-Cu-Li-Ag-Mg alloy, Weldalite (tm) 049, were studied. Specifically, the microstructural features along with tensile strength, weldability, Young's modulus and fracture toughness were studied for Weldalite (tm) 049 type alloys with Li contents ranging from 1.3 to 1.9 wt. pct. The tensile properties of Weldalite 049 and Weldalite 049 reinforced with TiB2 particles fabricated using the XD (tm) process were also evaluated at cryogenic, room, and elevated temperatures. In addition, an experimental alloy, similar in composition to Weldalite 049 but without the Ag+Mg, was fabricated. The microstructure of this alloy was compared with that of Weldalite 049 in the T6 condition to assess the effect of Ag+Mg on nucleation of strengthening phases in the absence of cold work.
Nonlinear Magnetic Dynamics and The Switching Phase Diagrams in Spintronic Devices
NASA Astrophysics Data System (ADS)
Yan, Shu
Spin-transfer torque induced magnetic switching, by which the spin-polarized current transfers its magnetic moment to the ferromagnetic layer and changes its magnetization, holds great promise towards faster and smaller magnetic bits in data-storage applications due to the lower power consumption and better scalability. We propose an analytic approach which can be used to calculate the switching phase diagram of a nanomagnetic system in the presence of both magnetic field and spin-transfer torque in an exact fashion. This method is applied to the study of switching conditions for the uniaxial, single domain magnetic layers in different spin-transfer devices. In a spin valve with spin polarization collinear with the easy axis, we get a modified Stoner-Wohlfarth astroid which represents many of the features that have been found in experiment. It also shows a self-crossing boundary and demonstrates a region with three stable equilibria. We demonstrate that the region of stable equilibria with energy near the maximum can be reached only through a narrow bottleneck in the field space, which sets a stringent requirement for magnetic field alignment in the experiments. Switching diagrams are then calculated for the setups with magnetic field not perfectly aligned with the easy axis. In a ferromagnet-heavy-metal bilayer device with strong spin Hall effect, the in plane current becomes spin-polarized and transfers its magnetic moment to the ferromagnetic layer by diffusion. The three-dimensional asymmetric phase diagram is calculated. In the case that the external field is confined in the vertical plane defined by the direction of the current and the easy axis, the spin-transfer torque shifts the conventional in-plane (IP) equilibria within the same plane, and also creates two out-of-plane (OOP) equilibria, one of which can be stable. The threshold switching currents for IP switching and OOP switching are discussed. We also address the magnetic switching processes. Damping
NASA Astrophysics Data System (ADS)
Dong, Dong; Zou, Xu-Bo; Guo, Guang-Can
2015-07-01
We studied the system of pure Rashba spin-orbit coupled Bose gas with an in-plane magnetic field. Based on the mean field theory, we obtained the zero temperature phase diagram of the system which exhibits three phases, plane wave (PW) phase, striped wave (SW) phase, and zero momentum (ZM) phase. It was shown that with a growing in-plane field, both SW and ZM phases will eventually turn into the PW phase. Furthermore, we adopted the Bogoliubov theory to study the excitation spectrum as well as the sound speed. Project supported by the National Natural Science Foundation of China (Grant No. 10774088).
Quantum quench phase diagrams of an s -wave BCS-BEC condensate
NASA Astrophysics Data System (ADS)
Yuzbashyan, E. A.; Dzero, M.; Gurarie, V.; Foster, M. S.
2015-03-01
We study the dynamic response of an s -wave BCS-BEC (atomic-molecular) condensate to detuning quenches within the two-channel model beyond the weak-coupling BCS limit. At long times after the quench, the condensate ends up in one of three main asymptotic states (nonequilibrium phases), which are qualitatively similar to those in other fermionic condensates defined by a global complex order parameter. In phase I the amplitude of the order parameter vanishes as a power law, in phase II it goes to a nonzero constant, and in phase III it oscillates persistently. We construct exact quench phase diagrams that predict the asymptotic state (including the many-body wave function) depending on the initial and final detunings and on the Feshbach resonance width. Outside of the weak-coupling regime, both the mechanism and the time dependence of the relaxation of the amplitude of the order parameter in phases I and II are modified. Also, quenches from arbitrarily weak initial to sufficiently strong final coupling do not produce persistent oscillations in contrast to the behavior in the BCS regime. The most remarkable feature of coherent condensate dynamics in various fermion superfluids is an effective reduction in the number of dynamic degrees of freedom as the evolution time goes to infinity. As a result, the long-time dynamics can be fully described in terms of just a few new collective dynamical variables governed by the same Hamiltonian only with "renormalized" parameters. Combining this feature with the integrability of the underlying (e.g., the two-channel) model, we develop and consistently present a general method that explicitly obtains the exact asymptotic state of the system.
Elastic phase diagrams of ternary Ge-P-S bulk glasses
NASA Astrophysics Data System (ADS)
Vempati, U.
2005-03-01
Elastic phases of network glasses can be identified from a measurement of the non-reversing enthalpy (δHnr) near Tg in T-modulated DSC. Glasses at low mean coordination number r < rc(1) possess a narrow δHnr(T) term that generally increases by an order of magnitude upon aging, which is characteristic of mechanically floppy phases. Glasses in a rc(1) < r < rc(2) range possess a δHnr term that is minuscule and does not age, which is characteristic of intermediate or self-organized phases (IP). And glasses at high r > rc(2) possess a broad and asymmetric δHnr(T) term that ages, which is characteristic of stressed rigid phases. Raman scattering and MDSC measurements on ternary GexPxS1-2x glasses have now been performed^1 and show rc(1) = 2.270 and rc(2) = 2.405, yielding an IP width (δr) of 0.135. Here r = 2 +3x. In corresponding selenide glasses the IP width is found^2 at 0.210. The reduced width of the IP in sulfide glasses is attributed to S8, P4S7 and P4S10 molecules demixing. By combining the present results with those on binary Ge-S and P-S glasses, elastic phase diagrams of ternary Ge-P-S glasses have now been constructed, and provide a global view of the three elastic phases. 1. U. Vempati and P. Boolchand, J. Phys.: Cond. Matter, 16 S5121 (2004) 2. S. Chakravarty et al. J. Phys.: Cond. Matter (in press) Supported by NSF grant DMR 04-56472
Chen, W. J.; Zheng, Yue Wu, C. M.; Wang, B. Ma, D. C.
2014-03-07
Thermodynamic calculation and phase-field simulation have been conducted to investigate the misfit strain-temperature phase diagrams, dielectric property, and domain stability of asymmetric ferroelectric capacitors (FCs), with considering the effects of dissimilar screening properties and work function steps at the two interfaces. The distinct features of asymmetric FCs from their symmetric counterparts have been revealed and discussed. Polar states with nonzero out-of-plane polarization in parallel with the built-in field are found preferential to form in asymmetric FCs. Meanwhile, the built-in field breaks the degeneracy of states with out-of-plane polarization in anti-directions. This leads to the necessity of redefining phases according to the bistability of out-of-plane polarization. Moreover, the phase stability as well as the dielectric behavior can be significantly controlled by the properties of electrodes, misfit strain, and temperature. The phase-field simulation result also shows that polydomain instability would happen in asymmetric FCs as the equivalence of domain stability in anti-directions is destroyed.
Observation of the critical end point in the phase diagram for hot and dense nuclear matter
NASA Astrophysics Data System (ADS)
Lacey, Roy
2015-10-01
Excitation functions for the Gaussian emission source radii difference (Rout2 -Rside2) obtained from two-pion interferometry measurements in Au+Au (√{sNN} = 7 . 7 - 200 GeV) and Pb+Pb (√{sNN} = 2 . 76 TeV) collisions, are studied for a broad range of collision centralities. The observed non-monotonic excitation functions validate the finite-size scaling patterns expected for the deconfinement phase transition and the critical end point (CEP), in the temperature vs. baryon chemical potential (T ,μB) plane of the nuclear matter phase diagram. A Dynamic Finite-Size Scaling (DFSS) analysis of these data suggests a second order phase transition with the estimates Tcep 165 MeV and μBcep 95 MeV for the location of the critical end point. The critical exponents (ν 0 . 66 and γ 1 . 2) extracted via the same DFSS analysis, places this CEP in the 3D Ising model universality class. This research is supported by the US DOE under Contract DE-FG02-87ER40331.A008.
Duschl, C.; Kemper, D.; Frey, W.; Meller, P.; Ringsdorf, H.; Knoll, W. Johannes-Gutenberg-Universitaet, Mainz Technische Universitaet Muenchen, Garching )
1989-06-01
The phase behavior of cyanine dye monolayers mixed with stearic acid as cosurfactant was investigated at various mole fractions, x, by recording pressure-area isotherms at the water-air interface. The resulting pressure-composition phase diagram shows a eutectic behavior with mixed crystal formation. In the miscibility gap ranging from x {approx} 0.3 to x {approx} 0.95 above the eutectic pressure {pi}{sub e} = 40 mN{center dot}m{sup {minus}1} the two coexisting crystal modifications are characterized (among other techniques) by fluorescence microscopy and, after transfer to a suitable substrate, by electron diffraction. The dye-rich (x = 0.95) crystals show all the characteristic features of the brick-stone arrangement proposed for the molecular packing of the dye chromophores in J aggregates. The x = 0.3 phase boundary with a distinctly different crystal habit is stabilized by the areal match between the chromophore headgroups and the densely packed hydrocarbon chains. These thermodynamic and structural data are discussed in relation to the optical properties of the J-band aggregates.
Effect of Martensite Volume Fraction on Forming Limit Diagrams of Dual-Phase Steel
NASA Astrophysics Data System (ADS)
Zaeimi, Mohammad; Basti, Ali; Alitavoli, Majid
2015-05-01
Prediction of the onset of failure due to localized necking has an important role on the determination of the formability of sheet metal, especially dual-phase steels, because of their increasing applications in the automotive industry. In the present study, a new application of the M-K model and theoretical forming limit diagram has been proposed. It is shown that this model can be useful in predicting the effect of microstructural aspects on the formability of dual-phase steels. For this purpose, the limiting strains of the dual-phase (ferrite-martensite) steel under different martensite volume fractions have been calculated. Furthermore, the effect of the heating rate on the formability of the DP samples has been predicted. To solve the non-linear system of equations, the modified Newton-Raphson method has been used. The results show that the limiting strains decrease by increasing the amount of martensite volume fractions. Furthermore, by increasing the heating rate, the dependence of the forming limit curves on the martensite volume fraction will be decreased.
Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
NASA Astrophysics Data System (ADS)
Zhang, Shoutao; Wang, Yanchao; Zhang, Jurong; Liu, Hanyu; Zhong, Xin; Song, Hai-Feng; Yang, Guochun; Zhang, Lijun; Ma, Yanming
2015-10-01
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and a weaker electronegativity. Whether selenium hydrides share similar high-temperature superconductivity remains elusive, but it is a subject of considerable interest. First-principles swarm structure predictions are performed in an effort to seek for energetically stable and metallic selenium hydrides at high pressures. We find the phase diagram of selenium hydrides is rather different from its sulfur analogy, which is indicated by the emergence of new phases and the change of relative stabilities. Three stable and metallic species with stoichiometries of HSe2, HSe and H3Se are identified above ~120 GPa and they all exhibit superconductive behaviors, of which the hydrogen-rich HSe and H3Se phases show high Tc in the range of 40-110 K. Our simulations established the high-temperature superconductive nature of selenium hydrides and provided useful route for experimental verification.
Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
Zhang, Shoutao; Wang, Yanchao; Zhang, Jurong; Liu, Hanyu; Zhong, Xin; Song, Hai-Feng; Yang, Guochun; Zhang, Lijun; Ma, Yanming
2015-01-01
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and a weaker electronegativity. Whether selenium hydrides share similar high-temperature superconductivity remains elusive, but it is a subject of considerable interest. First-principles swarm structure predictions are performed in an effort to seek for energetically stable and metallic selenium hydrides at high pressures. We find the phase diagram of selenium hydrides is rather different from its sulfur analogy, which is indicated by the emergence of new phases and the change of relative stabilities. Three stable and metallic species with stoichiometries of HSe2, HSe and H3Se are identified above ~120 GPa and they all exhibit superconductive behaviors, of which the hydrogen-rich HSe and H3Se phases show high Tc in the range of 40–110 K. Our simulations established the high-temperature superconductive nature of selenium hydrides and provided useful route for experimental verification. PMID:26490223
Phase diagram of selectively cross-linked block copolymers shows chemically microstructured gel.
von der Heydt, Alice; Zippelius, Annette
2015-02-01
We study analytically the intricate phase behavior of cross-linked AB diblock copolymer melts, which can undergo two main phase transitions due to quenched random constraints. Gelation, i.e., spatially random localisation of polymers forming a system-spanning cluster, is driven by increasing the number parameter μ of irreversible, type-selective cross-links between random pairs of A blocks. Self-assembly into a periodic pattern of A/B-rich microdomains (microphase separation) is controlled by the AB incompatibility χ inversely proportional to temperature. Our model aims to capture the system's essential microscopic features, including an ensemble of random networks that reflects spatial correlations at the instant of cross-linking. We identify suitable order parameters and derive a free-energy functional in the spirit of Landau theory that allows us to trace a phase diagram in the plane of μ and χ. Selective cross-links promote microphase separation at higher critical temperatures than in uncross-linked diblock copolymer melts. Microphase separation in the liquid state facilitates gelation, giving rise to a novel gel state whose chemical composition density mirrors the periodic AB pattern. PMID:25662662
High-Pressure High-Temperature Phase Diagram of the Organic Crystal Paracetamol
NASA Astrophysics Data System (ADS)
Smith, Spencer; Montgomery, Jeffrey; Vohra, Yogesh
High-pressure high-temperature (HPHT) Raman spectroscopy studies have been performed on the organic crystal paracetamol in a diamond anvil cell utilizing boron-doped diamond as heating anvil. The HPHT data obtained from boron-doped diamond heater is cross-checked with data obtained using a standard block heater diamond anvil cell. Isobaric measurements were conducted at pressures up to 8.5 GPa and temperature up to 520 K in a number of different experiments. Solid state phase transitions from monoclinic Form I --> orthorhombic Form II were observed at various pressures and temperatures as well as transitions from Form II --> unknown Form IV. The melting temperature for paracetamol was observed to increase with increasing pressures to 8.5 GPa. Our previous angle dispersive x-ray diffraction studies at the Advanced Photon Source has confirmed the existence of two unknown crystal structures Form IV and Form V of paracetamol at high pressure and ambient temperature. The phase transformation from Form II to Form IV occurs at ~8.5 GPa and from Form IV to Form V occurs at ~11 GPa at ambient temperature. Our new data is combined with the previous ambient temperature high-pressure Raman and X- ray diffraction data to create the first HPHT phase diagram of paracetamol. Doe-NNSA Carnegie DOE Alliance Center (CDAC) under Grant Number DE-NA0002006.
Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides.
Zhang, Shoutao; Wang, Yanchao; Zhang, Jurong; Liu, Hanyu; Zhong, Xin; Song, Hai-Feng; Yang, Guochun; Zhang, Lijun; Ma, Yanming
2015-01-01
Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and a weaker electronegativity. Whether selenium hydrides share similar high-temperature superconductivity remains elusive, but it is a subject of considerable interest. First-principles swarm structure predictions are performed in an effort to seek for energetically stable and metallic selenium hydrides at high pressures. We find the phase diagram of selenium hydrides is rather different from its sulfur analogy, which is indicated by the emergence of new phases and the change of relative stabilities. Three stable and metallic species with stoichiometries of HSe2, HSe and H3Se are identified above ~120 GPa and they all exhibit superconductive behaviors, of which the hydrogen-rich HSe and H3Se phases show high Tc in the range of 40-110 K. Our simulations established the high-temperature superconductive nature of selenium hydrides and provided useful route for experimental verification. PMID:26490223
Magnetic phase diagram of Ce(Mn1-xCux)2Si2
NASA Astrophysics Data System (ADS)
Liang, G.; Yen, F.
2008-04-01
The magnetic structure of mixed valence-Kondo-heavy fermion series Ce(Mn1-xCux)2Si2 (0⩽x ⩽1) is reported. The magnetic susceptibility results indicate that for 0⩽x⩽0.3, Mn moments are antiferromagnetically (AFM) ordered and the Neel temperature TN decreases rapidly with decreasing x. For 0.4⩽x⩽0.7, ferromagnetic (FM) phase is observed below 140K and both the ordering temperature Tc and Curie-Weiss temperature θp decrease with increasing x, showing the weakening of in-plane FM magnetic coupling between Mn moments due to the substitution of Mn by nonmagnetic Cu. For 0.8⩽x⩽1, samples exhibit only paramagnetic behavior. The types of magnetic order in this series are basically consistent with the criterion that FM (AFM) phase is favored when intralayer Mn-Mn spacing RMn-Mna is greater (smaller) than a critical value of 2.865Å. A magnetic phase diagram is constructed for this compound series.
The missing boundary in the phase diagram of PbZr(1-x)TixO₃.
Zhang, N; Yokota, H; Glazer, A M; Ren, Z; Keen, D A; Keeble, D S; Thomas, P A; Ye, Z-G
2014-01-01
PbZr(1-x)Ti(x)O3 (PZT) is one of the most important and widely used piezoelectric materials. The study of its local and average structures is of fundamental importance in understanding the origin of its high-performance piezoelectricity. Pair distribution function analysis and Rietveld refinement have been carried out to study both the short- and long-range order in the Zr-rich rhombohedral region of the PZT phase diagram. The nature of the monoclinic phase across the Zr-rich and morphotropic phase boundary area of PZT is clarified. Evidence is found that long-range average rhombohedral and both long- and short-range monoclinic regions coexist at all compositions. In addition, a boundary between a monoclinic (M(A)) structure and another monoclinic (M(B)) structure has been found. The general advantage of a particular monoclinic distortion (M(A)) for high piezoactivity is discussed from a spatial structural model of susceptibility to stress and electric field, which is applicable across the wide field of perovskite materials science. PMID:25342592
Fodor, Michael; Ling, Hong Y.
2010-10-15
We consider a mixture of two-component Fermi and (one-component) Bose gases under the repulsive Bose-Fermi and attractive Fermi-Fermi interactions. We perform a systematic study of the finite-temperature phase diagrams in the chemical potential space, identifying, using the Landau-Ginzburg theory, the features generic to the phase diagrams within the validity of our model. We apply the theory to explore the physics of correlated BCS pairing among fermions in a tightly confined trap surrounded by a large Bose-Einstein condensate gas.
Effects of the biaxial transverse crystal-field on the phase diagrams of a spin-1 nanowire
NASA Astrophysics Data System (ADS)
Magoussi, H.; Zaim, A.; Boughrara, M.; Kerouad, M.
2016-09-01
By using the effective field theory based on a probability distribution method, the phase diagrams and the magnetic properties of an Ising nanowire in the presence of the biaxial transverse crystal-field are investigated. The effects of the biaxial transverse crystal field, the interfacial coupling and the exchange interaction in the surface on the phase diagram, the magnetization and the internal energy are examined. Some characteristic phenomena are found such as the tricritical behavior, the critical end point and the re-entrant phenomenon.
The phase diagram in the SU(3) Nambu-Jona-Lasinio model with 't Hooft and eight-quark interactions
Moreira, J.; Hiller, B.; Blin, A. H.; Osipov, A. A.
2010-08-05
It is shown that the endpoint of the first order transition line which merges into a crossover regime in the phase diagram of the Nambu--Jona-Lasinio model, extended to include the six-quark 't Hooft and eight-quark interaction Lagrangians, is pushed towards vanishing chemical potential and higher temperatures with increasing strength of the OZI-violating eight-quark interactions. We clarify a connection between the location of the endpoint in the phase diagram and the mechanism of chiral symmetry breaking at the quark level. Constraints on the coupling strengths based on groundstate stability and physical considerations are explained.
Magnetic and superconducting phase diagram of the half-Heusler topological semimetal HoPdBi.
Nikitin, A M; Pan, Y; Mao, X; Jehee, R; Araizi, G K; Huang, Y K; Paulsen, C; Wu, S C; Yan, B H; de Visser, A
2015-07-15
We report a study of the magnetic and electronic properties of the non-centrosymmetric half-Heusler antiferromagnet HoPdBi (TN = 2.0 K). Magnetotransport measurements show HoPdBi has a semimetallic behavior with a carrier concentration n = 3.7 × 10(18) cm(-3) extracted from the Shubnikov-de Haas effect. The magnetic phase diagram in the field-temperature plane has been determined by transport, magnetization, and thermal expansion measurements: magnetic order is suppressed at BM ~ 3.6 T for T --> 0. Superconductivity with Tc ~ 1.9 K is found in the antiferromagnetic phase. Ac-susceptibility measurements provide solid evidence for bulk superconductivity below Tc = 0.75 K with a screening signal close to a volume fraction of 100%. The upper critical field shows an unusual linear temperature variation with Bc2(T --> 0) = 1.1 T. We also report electronic structure calculations that classify HoPdBi as a new topological semimetal, with a non-trivial band inversion of 0.25 eV. PMID:26086396
Prouty, M S; Schechter, A N; Parsegian, V A
1985-08-01
We have used the "osmotic stress" method to determine the phase diagram of deoxyhemoglobin S polymerization. This method involves equilibration, through a semipermeable membrane, of the protein with solutions of inert polymers of known osmotic pressure. With deoxyhemoglobin A and S solutions, in which we have demonstrated achievement of equilibrium, plots of osmotic pressure versus concentration initially agree closely with the results of other methods of measurement of colligative properties. However, once the known solubility value is exceeded for the deoxyhemoglobin S solutions at various temperatures, there is a rapid rise in hemoglobin concentration over a narrow osmotic pressure range and then a more gradual increase in concentration. We believe that these two regions correspond, respectively, to the onset of the polymerization process, and of subsequent continuing growth and compression or alignment of polymer. We derive the thermodynamic values for these processes and show that the behavior of the deoxyhemoglobin S system is analogous to the phase transition for a simple chemical system. These results are relevant to understanding the intracellular polymerization of deoxyhemoglobin S in sickle cell disease, and these concepts are applicable to other protein assembly systems.
Magnetic and superconducting phase diagram of the half-Heusler topological semimetal HoPdBi.
Nikitin, A M; Pan, Y; Mao, X; Jehee, R; Araizi, G K; Huang, Y K; Paulsen, C; Wu, S C; Yan, B H; de Visser, A
2015-07-15
We report a study of the magnetic and electronic properties of the non-centrosymmetric half-Heusler antiferromagnet HoPdBi (TN = 2.0 K). Magnetotransport measurements show HoPdBi has a semimetallic behavior with a carrier concentration n = 3.7 × 10(18) cm(-3) extracted from the Shubnikov-de Haas effect. The magnetic phase diagram in the field-temperature plane has been determined by transport, magnetization, and thermal expansion measurements: magnetic order is suppressed at BM ~ 3.6 T for T --> 0. Superconductivity with Tc ~ 1.9 K is found in the antiferromagnetic phase. Ac-susceptibility measurements provide solid evidence for bulk superconductivity below Tc = 0.75 K with a screening signal close to a volume fraction of 100%. The upper critical field shows an unusual linear temperature variation with Bc2(T --> 0) = 1.1 T. We also report electronic structure calculations that classify HoPdBi as a new topological semimetal, with a non-trivial band inversion of 0.25 eV.
Abdel-Hafiez, M; Zhao, X-M; Kordyuk, A A; Fang, Y-W; Pan, B; He, Z; Duan, C-G; Zhao, J; Chen, X-J
2016-08-18
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.
d-wave superconducting phase diagram of the two dimensional Hubbard model
NASA Astrophysics Data System (ADS)
Tremblay, Andre Marie; Sordi, Giovanni; Semon, Patrick
2014-03-01
Superconductivity and Mott insulating state intertwine in materials such as cuprates and organic conductors. We study the d-wave superconducting phase at finite temperature in the two-dimensional Hubbard model on the square lattice within cellular dynamical mean-field theory and continuous-time quantum Monte Carlo. The whole phase diagram as a function of temperature, doping and interaction strength shows that a transition directly to the superconducting state from a Mott insulator is possible at the cellular dynamical mean-field level, whether the transition is bandwidth or doping driven. The dynamical mean-field superconducting transition temperature Tcd does not scale with the superconducting order parameter when there is a normal-state pseudogap. Tcd corresponds to the local pair formation temperature observed in tunneling experiments and is distinct from the pseudogap temperature, suggesting that pseudogap and superconductivity are distinct phenomena. Refs: G. Sordi et al., PRB 041101 (2013), G. Sordi et al. PRL 108 2164101 (2012) This work was supported by NSERC (Canada), CFI (Canada), CIFAR, and the Tier I Canada Research chair Program (A.-M.S.T.). Computational facilities were provided by Compute Canada and Calcul Quebec.
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
Phase Diagram and Electronic Properties of High-Tc Superconducting Oxides
NASA Astrophysics Data System (ADS)
Pavuna, Davor
We firstly briefly summarize some of the most relevant recent results and open questions across rather complex electronic phase diagram of cuprates. We continue with a discussion of results on thin superconducting oxide films grown by laser ablation. Systematic studies show that BSCCO-phases and LSCO-214 exhibit conductor-like Fermi edge, whereas materials containing "chains" (like YBCO-123) are prone to very rapid surface degradation, most likely related to critical oxygen loss at the outermost layers. Recently, direct ARPES dispersion measurements on in-situ grown, strained 10UC thin LSCO-214 films (Tc = 44 K) have shown the band crossing of Fermi level well before the Brillouin zone boundary. This is in contrast to the flat band observed in unstrained single crystals — and to the band flattening predicted by band calculations for in-plane compressive strain. In spite of density of states reduction near the Fermi level, the critical temperature increases in strained films with respect to unstrained crystals; this poses further challenge to HTSC theory.
Magnetic anisotropy and the phase diagram of chiral MnSb2O6
NASA Astrophysics Data System (ADS)
Werner, J.; Koo, C.; Klingeler, R.; Vasiliev, A. N.; Ovchenkov, Y. A.; Polovkova, A. S.; Raganyan, G. V.; Zvereva, E. A.
2016-09-01
The magnetic phase diagram and low-energy magnon excitations of structurally and magnetically chiral MnSb2O6 are reported. The specific heat and the static magnetization are investigated in magnetic fields up to 9 and 30 T, respectively, while the dynamic magnetic properties are probed by X-band as well as tunable high-frequency electron spin-resonance spectroscopy. Below TN=11.5 K, we observe antiferromagnetic resonance modes which imply small but finite planar anisotropy showing up in a zero-field splitting of 20 GHz. The data are well described by means of an easy-plane two-sublattice model with the anisotropy field BA=0.02 T. The exchange field BE=13 T is obtained from the saturation field derived from the pulsed-field magnetization. A crucial role of the small anisotropy for the spin structure is reflected by competing antiferromagnetic phases appearing, at T =2 K, in small magnetic fields at BC 1 ≈0.5 T and BC 2=0.9 T. We discuss the results in terms of spin reorientation and of small magnetic fields favoring helical spin structure over the cycloidal ground state which, at B =0 , is stabilized by the planar anisotropy. Above TN, short-range magnetic correlations up to ≳60 K and magnetic entropy changes well above TN reflect the frustrated triangular arrangement of Mn2 + ions in MnSb2O6 .
Investigation of phase diagrams and physical stability of drug-polymer solid dispersions.
Lu, Jiannan; Shah, Sejal; Jo, Seongbong; Majumdar, Soumyajit; Gryczke, Andreas; Kolter, Karl; Langley, Nigel; Repka, Michael A
2015-01-01
Solid dispersion technology has been widely explored to improve the solubility and bioavailability of poorly water-soluble compounds. One of the critical drawbacks associated with this technology is the lack of physical stability, i.e. the solid dispersion would undergo recrystallization or phase separation thus limiting a product's shelf life. In the current study, the melting point depression method was utilized to construct a complete phase diagram for felodipine (FEL)-Soluplus® (SOL) and ketoconazole (KTZ)-Soluplus® (SOL) binary systems, respectively, based on the Flory-Huggins theory. The miscibility or solubility of the two compounds in SOL was also determined. The Flory-Huggins interaction parameter χ values of both systems were calculated as positive at room temperature (25 °C), indicating either compound was miscible with SOL. In addition, the glass transition temperatures of both solid dispersion systems were theoretically predicted using three empirical equations and compared with the practical values. Furthermore, the FEL-SOL solid dispersions were subjected to accelerated stability studies for up to 3 months. PMID:25113671
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
NASA Astrophysics Data System (ADS)
Abdel-Hafiez, M.; Zhao, X.-M.; Kordyuk, A. A.; Fang, Y.-W.; Pan, B.; He, Z.; Duan, C.-G.; Zhao, J.; Chen, X.-J.
2016-08-01
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.
FIRST-PRINCIPLES PHASE DIAGRAM OF THE Ce-Th SYSTEM
Landa, A; Soderlind, P
2005-03-13
Actinide physics has seen a remarkable focus the last decade or so due to the combination of improved experimental diamond-anvil-cell techniques and the development of fast computers and more advanced theory. All f-electron systems are expected to have multiphase phase diagrams due to the sensitivity of the f-electron band to external influences such as pressure and temperature. For instance, compression of an f-electron metal generally causes the occupation of f-states to change due to the shift of these bands relative to others. This can in some cases, as in the Ce-Th system, cause the crystal to adopt a lower symmetry structure at elevated pressures. Here we study the phase stabilities of Ce, Th, and the Ce-Th system as a function of compression. Theoretically, both Ce and Th metals are rather well described within the DFT, although a proper treatment of the Ce-Th alloys has not yet been presented. In the present paper we revisit this problem by applying the modern theory of random alloys based on the coherent potential approximation (CPA).
The Lipid domain Phase diagram in a Dipalmitoyl-PC/Docosahaexnoic Acid-PE/Cholesterol System
NASA Astrophysics Data System (ADS)
Lor, Chai; Hirst, Linda
2011-03-01
Lipid domains in bilayer membrane and polyunsaturated fatty acids (PUFAs) are thought to play an important role in cellular activities. In particular, lipids containing docosahaexnoic acid are an interesting class of PUFAs due to their health benefits. In this project, we perform oxidation measurements of DHA-PE to determine the rate of oxidation in combination with antioxidants. A ternary diagram of DPPC/DHA-PE/cholesterol is mapped out to identify phase separation phenomena using atomic force microscope (AFM). Fluorescence microscopy is also used to image lipid domains in a flat bilayer with fluorescent labels. As expected, we observe the phase, shape, and size of lipid domains changes with varying composition. Moreover, we find that the roughness of the domains changes possibly due to overpacking of cholesterol in domains. This model study provides further understanding of the role of cholesterol in the bilayer membrane leading towards a better understanding of cell membranes. NSF award # DMR 0852791, ``CAREER: Self-Assembly of Polyunsaturated Lipids and Cholesterol In The Cell Membrane.''
Phase diagram and optimal switching induced by spin Hall effect in a perpendicular magnetic layer
NASA Astrophysics Data System (ADS)
Yan, Shu; Bazaliy, Ya. B.
2015-06-01
In a ferromagnet/heavy-metal bilayer device with strong spin Hall effect an in-plane current excites magnetic dynamics through spin torque. We analyze bilayers with perpendicular magnetization and calculate three-dimensional phase diagrams describing switching by external magnetic field at a fixed current. We then concentrate on the case of a field applied in the plane formed by the film normal and the current direction. Here we analytically study the evolution of both the conventional "up"/"down" magnetic equilibria and the additional equilibria created by the spin torque. Expressions for the stability regions of all equilibria are derived, and the nature of switching at each critical boundary is discussed. The qualitative picture obtained this way predicts complex hysteresis patterns that should occur in bilayers. Analyzing the phase portraits of the system we find regimes where switching between the up and down states proceeds through the current-induced state as an intermediate. The first step of such two-step process is fast and resembles ballistic switching for the reasons discussed in the paper. Using numeric simulations we analyze the switching time and compare it to that of a conventional spin torque device with collinear magnetizations of the polarizer and the free layer.
NASA Astrophysics Data System (ADS)
Ryu, Young Jay; Kim, Minseob; Yoo, Choong-Shik
2015-10-01
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-lamellar layers of crystalline hematite Fe2O3 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.
Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals
NASA Astrophysics Data System (ADS)
Hennig, R. G.; Carlsson, A. E.; Kelton, K. F.; Henley, C. L.
2005-04-01
The ab initio phase diagram determines the energetic stability of the icosahedral TiZrNi quasicrystal. The complete ab initio zero-temperature ternary phase diagram is constructed from the calculated energies of the elemental, binary and ternary Ti-Zr-Ni phases. For this, the icosahedral i -TiZrNi quasicrystal is approximated by periodic structures of up to 123 atoms/unit cell, based on a decorated-tiling model [R. G. Hennig, K. F. Kelton, A. E. Carlsson, and C. L. Henley, Phys. Rev. B 67, 134202 (2003)]. The approximant structures containing the 45-atom Bergman cluster are nearly degenerate in energy, and are all energetically stable against the competing phases. It is concluded that i -TiZrNi is a ground-state quasicrystal, as it is experimentally the low-temperature phase for its composition.
Phase diagram of the eutectic benzoic acid-naphthalene system in the temperature range of 300-400 K
NASA Astrophysics Data System (ADS)
Postnikov, V. A.
2014-08-01
Liquid-solid phase equilibria are studied in the eutectic benzoic acid-naphthalene system by means of thermic analysis (DTA, CTA), on the basis of which the liquidus line and eutectic point ( x e ≈ 50 mol %, T e ± 340 K) are determined and the phase diagram is constructed. Average precrystallization supercooling temperatures Δ T {L/-} of the liquid phase relative to liquidus temperature T L are determined, allowing us to locate the region of solution metastability on the phase diagram. Excessive functions of the components in the liquid phase are found via thermodynamic modeling using the Margules equation and experimental data. The boundaries of the region of liquid solution metastability are estimated from the thermodynamic conditions of solution stability.
Multiple diffraction in an icosahedral Al-Cu-Fe quasicrystal
NASA Astrophysics Data System (ADS)
Fan, C. Z.; Weber, Th.; Deloudi, S.; Steurer, W.
2011-07-01
In order to reveal its influence on quasicrystal structure analysis, multiple diffraction (MD) effects in an icosahedral Al-Cu-Fe quasicrystal have been investigated in-house on an Oxford Diffraction four-circle diffractometer equipped with an Onyx™ CCD area detector and MoKα radiation. For that purpose, an automated approach for Renninger scans (ψ-scans) has been developed. Two weak reflections were chosen as the main reflections (called P) in the present measurements. As is well known for periodic crystals, it is also observed for this quasicrystal that the intensity of the main reflection may significantly increase if the simultaneous (H) and the coupling (P-H) reflections are both strong, while there is no obvious MD effect if one of them is weak. The occurrence of MD events during ψ-scans has been studied based on an ideal structure model and the kinematical MD theory. The reliability of the approach is revealed by the good agreement between simulation and experiment. It shows that the multiple diffraction effect is quite significant.
Viscosities of aluminum-rich Al-Cu liquid alloys
NASA Astrophysics Data System (ADS)
Ganesan, S.; Speiser, R.; Poirier, D. R.
1987-06-01
Viscosity data for Al-Cu liquid alloys in the ranges of 0≤ C L≤33.1 wt pct Cu and 1173≤ T ≤973 K are reviewed. It was found that Andrade's equation can be used to represent the variation of viscosity with temperature for a given composition, but that each of the two parameters in Andrade's equation shows no systematic variation with composition of the liquid-alloys. Consequently, arithmetic averages of the parameters were used and assumed to apply to all compositions in the range 0≤ C L ≤33.1 wt pct Cu. Such a procedure implies that the viscosity happens to vary with composition solely because the specific volume varies with composition. In order to establish the predictability of extrapolating such simple behavior, a more complex model was considered. The latter model was recently presented by Kucharski and relates viscosity to the structure and thermodynamics of liquid alloys. Viscosities obtained by interpolating Andrade's equation and Kucharski's model compare closely; furthermore, values obtained by extrapolations to lower temperatures also compare favorably. Finally the simpler model was used to calculate the viscosity of the interdendritic liquid during solidification.
Evidences of the existence of SiTe2 crystalline phase and a proposed new Si-Te phase diagram
NASA Astrophysics Data System (ADS)
Mishra, R.; Mishra, P. K.; Phapale, S.; Babu, P. D.; Sastry, P. U.; Ravikumar, G.; Yadav, A. K.
2016-05-01
The existence of two distinct crystalline phases viz., Si2Te3 and SiTe2, in the Si-Te system is established from differential thermal analysis (DTA) studies. Thermo-gravimetric (TG) data on SiTe2 indicate that the compound decomposes to Si in multiple steps via intermediate Si2Te3 phase. X-ray diffraction (XRD) reveals that SiTe2 crystallizes in P 3 ̅m1 space group with CdI2 trigonal structure, whereas Si2Te3 crystallizes in trigonal structure with space group P 3 ̅1c with varying occupation of octahedral voids. Single Si atoms fill only 1/2 of the octahedral voids in SiTe2 structure whereas in Si2Te3, Si atoms are arranged in pairs occupying 2/3 of the octahedral voids in alternating planes along c-axis. Further, X-ray absorption near edge structure (XANES) and X-ray photoelectron spectroscopy (XPS) confirm the distinctness of the chemical environment in the two crystalline structures confirming the uniqueness of both the phases. DTA results on the two compounds indicate the presence of one crystallographic phase-transition in each of the compound with transition temperatures at 441 °C for Si2Te3 and 392 °C for SiTe2. At the same time both Si2Te3 and SiTe2 undergo peritectic decomposition at 683 °C and 432 °C forming [Si(s)+Te(liq)] and [α-Si2Te3(s)+Te(liq)], respectively. The system revealed eutectic reaction between β-SiTe2 and Te at 398 °C [L=Te+SiTe2]. Consequently, the phase diagram in the Si-Te system has been delineated.
Lu, Hao; Huang, Xiaochen; Li, Dongyang
2014-11-07
Properties of metallic materials are intrinsically determined by their electron behavior. However, relevant theoretical treatment involving quantum mechanics is complicated and difficult to be applied in materials design. Electron work function (EWF) has been demonstrated to be a simple but fundamental parameter which well correlates properties of materials with their electron behavior and could thus be used to predict material properties from the aspect of electron activities in a relatively easy manner. In this article, we propose a method to extract the electron work functions of binary solid solutions or alloys from their phase diagrams and use this simple approach to predict their mechanical strength and surface properties, such as adhesion. Two alloys, Fe-Ni and Cu-Zn, are used as samples for the study. EWFs extracted from phase diagrams show same trends as experimentally observed ones, based on which hardness and surface adhesive force of the alloys are predicted. This new methodology provides an alternative approach to predict material properties based on the work function, which is extractable from the phase diagram. This work may also help maximize the power of phase diagram for materials design and development.
NASA Astrophysics Data System (ADS)
Frank, T. D.; Friedrich, R.; Beek, P. J.
2005-04-01
A data driven characterization of time-delayed stochastic systems is proposed in terms of linear delay differential equations and two drift parameters. It is shown how these parameters determine the states of such systems with respect to generalized phase diagrams. This approach allows for a comparison of systems with different parameters as exemplified for two motor control tasks: tracking and force production.
Polariton condensation phase diagram in wide-band-gap planar microcavities: GaN versus ZnO
NASA Astrophysics Data System (ADS)
Jamadi, O.; Réveret, F.; Mallet, E.; Disseix, P.; Médard, F.; Mihailovic, M.; Solnyshkov, D.; Malpuech, G.; Leymarie, J.; Lafosse, X.; Bouchoule, S.; Li, F.; Leroux, M.; Semond, F.; Zuniga-Perez, J.
2016-03-01
The polariton condensation phase diagram is compared in GaN and ZnO microcavities grown on mesa-patterned silicon substrate. Owing to a common platform, these microcavities share similar photonic properties with large quality factors and low photonic disorder, which makes it possible to determine the optimal spot diameter and to realize a thorough phase diagram study. Both systems have been investigated under the same experimental conditions. The experimental results and the subsequent analysis reveal clearly that longitudinal optical phonons have no influence in the thermodynamic region of the condensation phase diagram, while they allow a strong (slight) decrease of the polariton lasing threshold in the trade-off zone (kinetic region). Phase diagrams are compared with numerical simulations using Boltzmann equations, and are in satisfactory agreement. A lower polariton lasing threshold has been measured at low temperature in the ZnO microcavity, as is expected due to a larger Rabi splitting. This study highlights polariton relaxation mechanisms and their importance in polariton lasing.
Exploring the Phase Diagram SiO2-CO2 at High Pressures and Temperatures
NASA Astrophysics Data System (ADS)
Kavner, A.
2015-12-01
CO2 is an important volatile system relevant for planetary sciences and fundamental chemistry. Molecular CO2 has doubly bonded O=C=O units but high pressure-high temperature (HP-HT) studies have recently shown its transformation into a three-dimensional network of corner-linked [CO4] units analogous to the silica mineral polymorphs, through intermediate non-molecular phases. Here, we report P-V-T data on CO2-IV ice from time-of-flight neutron diffraction experiments, which allow determining the compressibility and thermal expansivity of this intermediate molecular-to-non-molecular phase.1 Aditionally, we have explored the SiO2-CO2 phase diagram and the potential formation of silicon carbonate compounds. New data obtained by laser-heating diamond-anvil experiments in CO2-filled microporous silica polymorphs will be shown. In particular, these HP-HT experiments explore the existence of potential CO2/SiO2 compounds with tetrahedrally-coordinated C/Si atoms by oxygens, which are predicted to be stable (or metastable) by state-of-the-art ab initio simulations.2,3 These theoretical predictions were supported by a recent study that reports the formation of a cristobalite-type Si0.4C0.6O2 solid solution at high-pressures and temperatures, which can be retained as a metastable solid down to ambient conditions.4 Entirely new families of structures could exist based on [CO4]4- units in various degrees of polymerisation, giving rise to a range of chain, sheet and framework solids like those found in silicate chemistry. References[1] S. Palaich et al., Am. Mineral. Submitted (2015) [2] A. Morales-Garcia et al., Theor. Chem. Acc. 132, 1308 (2013) [3] R. Zhou et al., Phys. Rev. X, 4, 011030 (2014) [4] M. Santoro et al. Nature Commun. 5, 3761 (2014)
NASA Astrophysics Data System (ADS)
Weisse, A.; Bursill, R. J.; Hamer, C. J.; Weihong, Zheng
2006-04-01
The phase diagram of the two-leg t-Jz ladder is explored, using the density-matrix renormalization group method. Results are obtained for energy gaps, electron density profiles, and correlation functions for the half filled and quarter filled cases. The effective Lagrangian velocity parameter vρ is shown to vanish at half filling. The behavior of the one-hole gap in the Nagaoka limit is investigated, and found to disagree with theoretical predictions. A tentative phase diagram is presented, which is quite similar to the full t-J ladder, but scaled up by a factor of about 2 in coupling. Near half filling a Luther-Emery phase is found, which may be expected to show superconducting correlations, while near quarter filling the system appears to be in a Tomonaga-Luttinger phase.
Ayala, Alejandro; Bashir, Adnan; Raya, Alfredo; Sanchez, Angel
2009-08-01
Working in the linear sigma model with quarks, we compute the finite-temperature effective potential in the presence of a weak magnetic field, including the contribution of the pion ring diagrams and considering the sigma as a classical field. In the approximation where the pion self-energy is computed perturbatively, we show that there is a region of the parameter space where the effect of the ring diagrams is to preclude the phase transition from happening. Inclusion of the magnetic field has small effects that however become more important as the system evolves to the lowest temperatures allowed in the analysis.
NASA Astrophysics Data System (ADS)
Mirnaya, T. A.; Yaremchuk, G. G.; Volkov, S. V.
1996-08-01
The phase diagrams of the binary mixtures of mesogenic potassium isobutyrate with non-mesogenic potassium propionate and mesogenic sodium butyrate with non-mesogenic sodium isobutyrate have been investigated by differential thermal analysis and hot stage polarization microscopy. Both systems have one eutectic and one metatectic phase equilibriums. Pecularities of liquid crystal formation in binary alkanoate systems with common alkali metal cation are discussed and compared with those of systems with common anion.
Solnyshkov, D. D.; Malpuech, G.; Shelykh, I. A.
2009-10-15
We establish a phase diagram of a spinor exciton-polariton condensate in a disordered microcavity in the presence of an external magnetic field. We find that the combination of the full paramagnetic screening and Anderson localization leads to the formation of a condensed phase having both localized and superfluid components. This is reflected by different dispersions of elementary excitations for the two polarization components.
Structure, thermodynamic properties, and phase diagrams of few colloids confined in a spherical pore
Paganini, Iván E.; Pastorino, Claudio Urrutia, Ignacio
2015-06-28
We study a system of few colloids confined in a small spherical cavity with event driven molecular dynamics simulations in the canonical ensemble. The colloidal particles interact through a short range square-well potential that takes into account the basic elements of attraction and excluded-volume repulsion of the interaction among colloids. We analyze the structural and thermodynamic properties of this few-body confined system in the framework of inhomogeneous fluids theory. Pair correlation function and density profile are used to determine the structure and the spatial characteristics of the system. Pressure on the walls, internal energy, and surface quantities such as surface tension and adsorption are also analyzed for a wide range of densities and temperatures. We have characterized systems from 2 to 6 confined particles, identifying distinctive qualitative behavior over the thermodynamic plane T − ρ, in a few-particle equivalent to phase diagrams of macroscopic systems. Applying the extended law of corresponding states, the square well interaction is mapped to the Asakura-Oosawa model for colloid-polymer mixtures. We link explicitly the temperature of the confined square-well fluid to the equivalent packing fraction of polymers in the Asakura-Oosawa model. Using this approach, we study the confined system of few colloids in a colloid-polymer mixture.