Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
Packing polydisperse colloids into crystals: when charge-dispersity matters
2019
Monte-Carlo simulations and small-angle x-ray scattering experiments were used to determine the phase diagram of aqueous dispersions of titratable nano-colloids with a moderate size polydispersity over a broad range of monovalent salt concentrations, 0.5 mM $\leq c_s \leq$ 50 mM and volume fractions, $\phi$. Under slow and progressive increase in $\phi$, the dispersions freeze into a face-centered-cubic (fcc) solid followed unexpectedly by the formation of a body centered cubic (bcc) phase before to melt in a glass forming liquid. The simulations are found to predict very well these observations. They suggest that the stabilization of the bcc solid at the expense of the fcc phase at high $\…
SELF SIMILARITY IN SWELLING SYSTEMS: FRACTAL PROPERTIES OF PEAT
1994
Sphagnum peat gives an example of a swelling system with a self-similar structure in sufficiently wide range of scales. The surface fractal dimension, dfs, has been calculated by means of thermodynamic method on the basis of water adsorption and capillary equilibrium measurements. This method makes possible the exploration of the self-similarity in the scale range over at least 4 decimal orders of magnitude from 1 nm to 10 μm. In a sample explored, two ranges of fractality have been observed: dfs ≈ 2.55 in the range 1.5–80 nm and dfs ≈ 2.42 in the range 0.25–9 µm.
Intermediate Range Order in Silicate Melts and Glasses: Computer Simulation Studies
2002
ABSTRACTWe present the results of large scale computer simulations to discuss the structural and dynamic properties of silicate melts with the compositions (Na2O)(2·SiO2), (Na2O)(20·SiO2) and (Al2O3)(2·SiO2). We show that these systems exhibit additional intermediate range order as compared to silica (SiO2) where the characteristic intermediate length scales stem from the tetrahedral network structure. Furthermore we show that the sodium dynamics in the sodium silicate systems exhibits a very peculiar feature: the long–time decay of the incoherent intermediate scattering function can be described by a Kohlrausch law with a constant exponent β for q > qth whereby qth is smaller than the l…
High-Pressure, High-Temperature Phase Diagram of Calcium Fluoride from Classical Atomistic Simulations
2013
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamics simulations performed with a reliable pairwise interatomic potential of the Born−Mayer−Huggins form. Our results obtained under conditions 0 ≤ P ≲ 20 GPa and 0 ≤ T ≲ 4000 K reveal a rich variety of multiphase boundaries involving different crystal, superionic, and liquid phases, for all of which we provide an accurate parametrization. Interestingly, we predict the existence of three special triple points (i.e., solid−solid−superionic, solid−superionic−superionic, and superionic−superionic−liquid coexisting states) within a narrow and experimentally accessible thermodynamic range of 6 ≤ P …
Long-Term Stability of (Ti/Zr/Hf)CoSb1−xSnxThermoelectric p-Type Half-Heusler Compounds Upon Thermal Cycling
2015
The effect of thermal cycling upon the thermoelectric performance of state-of-the-art p-type half-Heusler materials was investigated and correlated with the impact on the structural properties. We simulated a heat treatment of the material similar to actual applications in the mid-temperature range, such as occurs during the energy conversion from an automotive exhaust pipe. We compared three different compositions based on the (Ti/Zr/Hf)CoSb1−xSnx system. The best and most reliable performance was achieved using Ti0.5Hf0.5CoSb0.85Sn0.15, which reached a maximum figure of merit ZT of 1.1 at 700 °C. The intrinsic phase separation and resulting microstructuring, which are responsible for the …
Heat Capacity and Dielectric Properties of the PNN-PT Ferroelectric Ceramics
2012
A study of dielectric permittivity and heat capacity of the (1-х)PbNi1/3Nb2/3O3 – хPbTiO3 solid solution system (x = 0.3, 0.4, 0.5) within the 290–700 K range is reported. Temperatures of phase transitions Tm determined from maximums of dielectric permittivity ϵ depends on the content of PbTiO3. A broad phase transition is shown to proceed in the 0.7PbNi1/3Nb2/3O3–0.3PbTiO3 composition around 312 K. Specific to phase transitions anomalous heat capacity is observed at Т ≈ 520 K in all compositions studied.
Thermal properties of ferroelectric 0.7PbNi1/3Nb2/3O3–0.3PbTiO3ceramics
2013
A study of heat capacity as function of temperature of the 0.7PbNi1/3Nb2/3O3–0.3PbTiO3 solid solution within the 120–800 K range is reported. Broad anomalies on the curve of heat capacity are revealed in the 250–450 K and 450–650 K intervals peaking at 520 K and a λ-anomaly at T ≈ 225 K. Results are discussed with account for dielectric and structural data.
Monte Carlo simulation of micelle formation in block copolymer solutions
1998
Short block copolymers in selective solvents (bad for A-block, good for B-block) are modeled by flexible bead-spring chains, where beads interact with short range Morse potentials of variable strength. It is shown that already very short chains (N A = N B = 2) exhibit a rather well-defined critical micelle concentration (cmc). The mass distribution of the micelles and their gyration tensor components as well as their internal structure are studied. It is shown that the relaxation time increases exponentially with the strength E AA of the attractive energy between the A-monomers, and thus frozen-in micelles of medium size are obtained when E AA is chosen too large. Our results are compared t…
Analysis of small-angle scattering patterns from a commercial Al-Li alloy by means of a model incorporating a repulsive step potential
1992
Abstract Small-angle X-ray scattering measurements are reported for a commercial Al-8·49%Li-51% Cu (atomic composition) alloy solution treated at 520°C and thermally aged for several times at several temperatures. Data have been analysed by means of a model of ellipsoidal precipitate particles previously proposed by some of us and by a modification of this model where, in the interparticle interference term, allowance is made for interactions between the precipitate particles at longer range than previously. This was achieved by the introduction, in addition to the hard-sphere interaction potential, of a potential step. Our fits indicate that the precipitate particles interact through a rep…
Adsorption of atomic and molecular oxygen on the SrTiO3(001) surfaces: Computer simulations by means of hybrid density functional calculations and ab…
2005
AbstractAb initio calculations based on density functional theory (DFT) have been used to study the energetics, fully relaxed structure, charge redistribution, and electronic density of states of adsorbed atomic and molecular oxygen on defectless unreconstructed SrO- and TiO2-terminated SrTiO3(001) surfaces. Exchange-correlation functional applied within DFT contains a “hybrid” of the non-local Hartree–Fock exchange, DFT exchange, and generalized gradient approximation correlation functionals. The calculations are performed on periodically repeated systems (two-dimensional slabs) large enough for the adsorbed species to be treated as isolated. We find substantial binding energies of up to 1…