Search results for "phase diagram"
showing 10 items of 346 documents
Phase diagrams of the system tetrahydrofuran/γ-butyrolactone/poly(ether imide) and determination of interaction parameters
1998
Abstract The thermodynamic interactions in the ternary mixture tetrahydrofuran/γ-butyrolactone/poly(ether imide) (THF/γ-BL/PEI) are investigated from 30 to 50°C. This is a membrane-forming system with a high He-selectivity. Cloud point measurements show that the two binary polymer solutions THF/PEI and γ-BL/PEI exhibit miscibility gaps which close towards the centre of the ternary phase diagram where the mixtures become homogeneous (cosolvency). Vapour pressures were determined for the subsystem THF/γ-BL. For the theoretical calculations the Gibbs energy of mixing is formulated according to the Flory-Huggins theory and the interaction parameter χ THF γ-BL calculated from the vapour pressure…
Pressure Effects on the Thermodynamics oftrans-Decahydronaphthalene/Polystyrene Polymer Solutions: Application of the Sanchez-Lacombe Lattice Fluid T…
2003
The cloud-point temperatures (T-cl's) of trans-decahydronaphthalene(TD)/polystyrene (PS, (M) over bar (w) = 270 000) solutions were determined by light scattering measurements over a range of temperatures (1-16degreesC), pressures (100-900 bar), and compositions (4.2-21.6 vol.-% polymer). The system phase separates upon cooling and T-cl was found to increase with rising pressure for constant composition. In the absence of special effects, this finding indicates positive excess volume for the mixing. Special attention was paid to the demixing temperatures as a function of pressure for different polymer solutions and the plots in the T-phi plane (where phi signifies volume fractions). The clo…
Shear influence on the phase separation of oligomer blends
1994
Shear influences on the phase separation behaviour of four different blends of ethylene glycol/propylene glycol oligomers, exhibiting upper critical solution temperatures, were investigated. Cloud point curves at rest (turbidity measurements) are reported for all systems, spinodal conditions (light scattering) and tie-lines (analysis of the coexisting phases) are given for some examples. Phase diagrams under shear were obtained from rheological data. They demonstrate that the demixing temperatures of systems where both glycols bear OH end-groups are lowered up to ca. 1°C by shear rates of 1000s−1; the critical composition, generalized to the non-equilibrium conditions of flow, is markedly s…
Thermodynamic stability of non-stoichiometric SrFeO 3−δ : a hybrid DFT study
2019
SrFeO3-δ is mixed ionic-electronic conductor with complex magnetic structure which reveals also colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and electrochemical applications, including cathodes for solid oxide fuel cells and permeation membranes. Its properties strongly depend on oxygen non-stoichiometry. Ab initio hybrid functional approach was applied here for a study of thermodynamic stability of a series of SrFeO3-δ compositions with several non-stoichiometries δ, ranging from 0 to 0.5 (SrFeO3 - SrFeO2.875 - SrFeO2.75 - SrFeO2.5) as the function of temperature and oxygen pressure. The results obtained by consid…
Thermodynamics of the Classical Planar Ferromagnet Close to the Zero-Temperature Critical Point: A Many-Body Approach
2012
We explore the low-temperature thermodynamic properties and crossovers of ad-dimensional classical planar Heisenberg ferromagnet in a longitudinal magnetic field close to its field-induced zero-temperature critical point by employing the two-time Green’s function formalism in classical statistical mechanics. By means of a classical Callen-like method for the magnetization and the Tyablikov-like decoupling procedure, we obtain, for anyd, a low-temperature critical scenario which is quite similar to the one found for the quantum counterpart. Remarkably, ford>2the discrimination between the two cases is found to be related to the different values of the shift exponent which governs the beha…
Quantum Monte Carlo study of high pressure solid molecular hydrogen
2013
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating…
Tetragonal tungsten bronze compounds: relaxor versus mixed ferroelectric-dipole glass behavior.
2011
We demonstrate that recent experimental data (E. Castel et al J.Phys. Cond. Mat. {\bf 21} (2009), 452201) on tungsten bronze compound (TBC) Ba$_2$Pr$_x$Nd$_{1-x}$FeNb$_4$O$_{15}$ can be well explained in our model predicting a crossover from ferroelectric ($x=0$) to orientational (dipole) glass ($x=1$), rather then relaxor, behavior. We show, that since a "classical" perovskite relaxor like Pb(Mn$_{1/3}$ Nb$_{2/3}$)O$_3$ is never a ferroelectric, the presence of ferroelectric hysteresis loops in TBC shows that this substance actually transits from ferroelectric to orientational glass phase with $x$ growth. To describe the above crossover theoretically, we use the simple replica-symmetric so…
The enhancement of ferromagnetism in uniaxially stressed diluted magnetic semiconductors
2003
We predict a new mechanism of enhancement of ferromagnetic phase transition temperature $T_c$ in uniaxially stressed diluted magnetic semiconductors (DMS) of p-type. Our prediction is based on comparative studies of both Heisenberg (inherent to undistorted DMS with cubic lattice) and Ising (which can be applied to strongly enough stressed DMS) models in a random field approximation permitting to take into account the spatial inhomogeneity of spin-spin interaction. Our calculations of phase diagrams show that area of parameters for existence of DMS-ferromagnetism in Ising model is much larger than that in Heisenberg model.
X-ray-diffraction study of the crystal structures and orientational glass state ofAr1−x(N2)xsolid solutions
1990
Solid solutions of ${\mathrm{Ar}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$(${\mathrm{N}}_{2}$${)}_{\mathit{x}}$ have been investigated by x-ray powder diffraction in the range 0.5x1.0, 8T60 K, and under hydrostatic pressures up to 2200 bars. The structural hcp-cubic (Pa3) phase transition is identified as a martensitic transformation with a wide transformation hysteresis. For x0.8 and T30 K the solid solutions show the orientational glass state, which is characterized by a superposition of inhomogeneous and homogeneous lattice strains. The inhomogeneous component is described by the random-field model. The homogeneous component corresponds to an orthorhombic distortion of the hcp lattice. Two …
Ab initio phase diagram of silver
2021
Silver has been considered as one of the simple one-phase materials that do not exhibit high pressure or high temperature polymorphism. The solid phase of Ag at ambient conditions is face-centered cubic (fcc) one. However, very recently another solid phase of silver, body-centered cubic (bcc) one, was detected in shock-wave (SW) experiments, and a more sophisticated phase diagram of Ag with the two solid phases was published by Smirnov. In this work, using a suite ofab initioquantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid-solid phase boundaries, …