相关论文: Thermodynamic modeling of the LiF-YF3 phase diagra…
The phase diagram of the system LiF-LuF3 has been revised using thermal analysis. Specific heat capacity and enthalpy of phase transition and fusion were measured by differential scanning calorimetry for all compounds belonging to the…
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 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…
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…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its structural changes following several pressure-induced phase transitions are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics…
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…
In order to investigate the nature of the phase transition, we study the finite temperature effective potential for the $\lambda \Phi^4$ theory in the Hartree-Fock approximation, which sums up all the daisy and superdaisy diagrams.
Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together…
We introduce a simple and predictive model for determining the phase stability of ternary phospholipid-cholesterol mixtures. Assuming that competition between the liquid and gel order of the phospholipids is the main driving force behind…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics…
In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…
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…
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…
Differential thermal analysis up to complete melting was performed for the complete pseudobinary system LiF-BiF3. Melts with high bismuth fluoride concentration show severe evaporation, nevertheless even pure BiF3 could be molten at 655…
Gibbs energy representations for ice III, V and VI are reported. These were constructed using new measurements of volumes at high pressure over a range of low temperatures combined with calculated vibrational energies grounded in…
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 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…
With an auxiliary weak external magnetic field, we reexamine the fundamental thermodynamic function, Gibbs free energy F(T, h), to study the phase transitions in the classical spin lattice models. A cross derivative, i.e. the second-order…