相关论文: Experimental evaluation and thermodynamic assessme…
A thermodynamic optimization of the LiF-YF3 binary phase diagram was performed by fitting the Gibbs energy functions to experimental data that were taken from the literature, as well as from own thermoanalytic measurements (DTA and DSC) on…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
The phase diagram gadolinium fluoride - lutetium fluoride was determined by differential scanning calorimetry (DSC) and X-ray powder diffraction analysis. Both pure components undergo a reversible first order transformation to a high…
The phase diagram of the lithium niobate and lithium tantalate solid solutions was investigated using experimental data from differential thermal analysis (DTA) and crystal growth. We used XRF analysis to determine the elemental composition…
We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory…
In the framework of a 2D Fermi-gas with short-range repulsive interaction we find the critical temperature of the superfluid phase transition based on Kohn-Luttinger effect, and analyze its dependence on magnetic field. We calculate…
We study theoretically many-body equilibrium magnetic phases and corresponding thermodynamic characteristics of ultracold three-component fermionic mixtures in optical lattices described by the SU(3)-symmetric single-band Hubbard model. Our…
We discuss the zero temperature phase diagram of a dilute gas with three fermionic species. We make use of solvable limits to conjecture the behavior of the system in the "unitary" regions. The physics of the Thomas-Efimov effect plays a…
We investigate color superfluidity and trimer formation in resonantly interacting SU(3) Fermi gases with a finite interaction range. The finite range is crucial to avoid the Thomas collapse and treat the Efimov effect occurring in this…
We have measured the heat capacity of an optically-trapped, strongly-interacting Fermi gas of atoms. A precise input of energy to the gas is followed by single-parameter thermometry, which determines the empirical temperature parameter…
We investigated possible superfluid phases at finite temperature in a two-component Fermi gas with density imbalance. In the frame of a general four-fermion interaction theory, we solved in the BCS region the gap equations for the pairing…
The energetics of the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\longrightarrow$ CH$_3$Y + X$^-$ (where X,Y = F, Cl, Br), were studied using (variants on) the recent W1 and W2 {\em ab initio} computational thermochemistry methods. Our…
We study the thermodynamics of the one-dimensional extended Hubbard model at half-filling using a density-matrix renormalization group method applied to transfer matrices. We show that the various phase transitions in this system can be…
Thermoelectric energy conversion is a direct but low-efficiency process, which precludes the development of long-awaited wide-scale applications. As a breakthrough permitting a drastic performance increase is seemingly out of reach, we…
The Pair Approximation method is modified in order to describe the systems with geometrical frustration. The Ising antiferromagnet on triangular lattice with selective dilution (Kaya-Berker model) is considered and a self-consistent…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
We propose an experiment to obtain the phase diagram of the fermionic Hubbard model, for any dimensionality, using cold atoms in optical lattices. It is based on measuring the total energy for a sequence of trap profiles. It combines…