Search results for "phase diagram"
showing 10 items of 346 documents
Phase Behavior of Active Swimmers in Depletants: Molecular Dynamics and Integral Equation Theory
2013
We study the structure and phase behavior of a binary mixture where one of the components is self-propelling in nature. The inter-particle interactions in the system were taken from the Asakura-Oosawa model, for colloid-polymer mixtures, for which the phase diagram is known. In the current model version the colloid particles were made active using the Vicsek model for self-propelling particles. The resultant active system was studied by molecular dynamics methods and integral equation theory. Both methods produce results consistent with each other and demonstrate that the Vicsek model based activity facilitates phase separation, thus broadening the coexistence region.
Phase diagram of the quarter-filled extended Hubbard model on a two-leg ladder
2000
We investigate the ground-state phase diagram of the quarter-filled Hubbard ladder with nearest-neighbor Coulomb repulsion V using the Density Matrix Renormalization Group technique. The ground-state is homogeneous at small V, a ``checkerboard'' charge--ordered insulator at large V and not too small on-site Coulomb repulsion U, and is phase-separated for moderate or large V and small U. The zero-temperature transition between the homogeneous and the charge-ordered phase is found to be second order. In both the homogeneous and the charge-ordered phases the existence of a spin gap mainly depends on the ratio of interchain to intrachain hopping. In the second part of the paper, we construct an…
Fluids of hard ellipsoids: Phase diagram including a nematic instability from Percus-Yevick theory
1999
An important aspect of molecular fluids is the relation between orientation and translation parts of the two-particle correlations. Especially the detailed knowledge of the influence of orientation correlations is needed to explain and calculate in detail the occurrence of a nematic phase. The simplest model system which shows both orientation and translation correlations is a system of hard ellipsoids. We investigate an isotropic fluid formed of hard ellipsoids with Percus-Yevick theory. Solving the Percus-Yevick equations self-consistently in the high density regime gives a clear criterion for a nematic instability. We calculate in detail the equilibrium phase diagram for a fluid of hard …
Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure
2012
X-ray diffraction experiments have shown that sodium exhibits a dramatic pressure-induced drop in melting temperature, which extends from 1000 K at ~30 GPa to as low as room temperature at ~120 GPa. Despite significant theoretical effort to understand the anomalous melting, its origins are still debated. In this work, we reconstruct the sodium phase diagram by using an ab initio quality neural-network potential. Furthermore, we demonstrate that the reentrant behavior results from the screening of interionic interactions by conduction electrons, which at high pressure induces a softening in the short-range repulsion.
Melting of tantalum at high pressure determined by angle dispersive x-ray diffraction in a double-sided laser-heated diamond-anvil cell
2003
The high pressure and high temperature phase diagram of Ta has been studied in a laser-heated diamond-anvil cell (DAC) using x-ray diffraction measurements up to 52 GPa and 3800 K. The melting was observed at nine different pressures, being the melting temperature in good agreement with previous laser-heated DAC experiments, but in contradiction with several theoretical calculations and previous piston-cylinder apparatus experiments. A small slope for the melting curve of Ta is estimated (dTm/dP = 24 K/GPa at 1 bar) and a possible explanation for this behaviour is given. Finally, a P-V-T equation of states is obtained, being the temperature dependence of the thermal expansion coefficient an…
High-pressure phase transitions and compressibility of wolframite-type tungstates
2010
This paper reports an investigation on the phase diagram and compressibility of wolframite-type tungstates by means of x-ray powder diffraction and absorption in a diamond-anvil cell and ab initio calculations. The diffraction experiments show that monoclinic wolframite-type MgWO4 suffers at least two phase transitions, the first one being to a triclinic polymorph with a structure similar to that of CuWO4 and FeMoO4-II. The onset of each transition is detected at 17.1 and 31 GPa. In ZnWO4 the onset of the monoclinic-triclinic transition has been also found at 15.1 GPa. These findings are supported by density-functional theory calculations, which predict the occurrence of additional transiti…
Two-dimensional electrical ordering in physisorbed monolayers
1990
Abstract Monolayers of polar molecules CF3H, CF3Cl and CF2Cl2 have been physisorbed on the graphite (001) surface and studied by X-ray diffraction and dielectric measurements. The temperature-coverage phase diagrams of the quasitwodimensional crystalline phases are presented. The structures of the paraelectric and the electrically ordered phases have been determined. The phase transitions are discussed.
Ferroelasticity and glass-like behavior in alkali halide-alkali cyanide mixed crystals
1991
Abstract Single crystal neutron diffraction studies in (KBr)1-x(KCN)x are summarized. Mixed crystals with CN− concentrations x > 0.6 exhibit ferroelastic phase transitions from a high-temperature plastic phase into a low-temperature elastically ordered phase in which the CN− orientations show long range orientational order and the center of mass lattice exhibits shear distortions. For concentrations x ≤ 0.6 orientational disorder is frozen-in and transitions into an orientational glass state occur. Close to the critical concentration xc ∼ 0.6 the diffraction profiles at the transition temperatures are dominated by diffuse-scattering contributions. These results are compared to model calcula…
X-ray diffraction study of CF3Cl monolayers adsorbed on graphite (001)
1988
X-ray diffraction experiments have been performed on mono- and submonolayers of CF3Cl physisorbed on the (001) surfaces of exfoliated graphite. Five quasi-twodimensional solid phases including the commensurate 2×2 phase, an electrically ordered phase and a disordered incommensurate phase have been observed. A phase diagram is proposed and the various phase transitions are discussed.
Phase diagram of calcium at high pressure and high temperature
2018
Resistively heated diamond-anvil cells have been used together with synchrotron x-ray diffraction to investigate the phase diagram of calcium up to 50 GPa and 800 K. The phase boundaries between the Ca-I (fcc), Ca-II (bcc), and Ca-III (simple cubic, sc) phases have been determined at these pressure-temperature conditions, and the ambient temperature equation of state has been generated. The equation of state parameters at ambient temperature have been determined from the experimental compression curve of the observed phases by using third-order Birch-Murnaghan and Vinet equations. A thermal equation of state was also determined for Ca-I and Ca-II by combining the room-temperature Birch-Murn…