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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 multiferroic BiFeO3 thin films grown on highly mismatched LaAlO3 substrates, we reveal the coexistence of two differently distorted polymorphs that leads to striking features in the temperature dependence of the structural and…
Phase change materials (PCMs) hold considerable promise for thermal energy storage applications. However, designing a PCM system to meet specific performance presents a formidable challenge, given the intricate influence of multiple factors…
We revisit the one-dimensional ferromagnetic Ising spin-chain with a finite number of spins and periodic boundaries and derive analytically and verify numerically its various stationary and dynamical properties at different temperatures. In…
The crystal structure of CO2 filled pure SiO2 LTA zeolite has been studied at high pressures and temperatures using synchrotron based x ray powder diffraction. Its structure consists of 13 CO2 guest molecules, 12 of them accommodated in the…
We study thermodynamic properties of an antiferromagnetic Ising model on the inverse perovskite lattice by using Monte Carlo simulations. The lattice structure is composed of corner-sharing octahedra and contains three-dimensional…
Alloys of hexagonal $\delta$-phase UZr$_2$ have been synthesized and studied by means of heat capacity, magnetic susceptibility, magnetization, electrical resistivity, magnetoresistance, thermoelectric power, thermal conductivity…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
The hydrodynamic state of the interstellar medium (ISM) heated and randomly stirred by supernovae (SNe) is investigated. We use a three-dimensional non-ideal hydrodynamic ISM model in a domain extending 0.5 x 0.5 kpc horizontally and 2 kpc…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
The thermal stability of a weakly magnetized, rotating, stratified, optically thin plasma is studied by means of linear-perturbation analysis. We derive dispersion relations and criteria for stability against axisymmetric perturbations that…
We provide a general thermodynamic framework for the understanding of guest-induced structural transitions in hybrid organic-inorganic materials. The method is based on the analysis of experimental adsorption isotherms. It allows the…
ZrW2O8 exhibits isotropic negative thermal expansions over its entire temperature range of stability, yet so far its physical properties and mechanism have not been fully addressed. In this article, the electronic structure, elastic,…
When a flat sample of medium density fibreboard (MDF) is exposed to radiant heat in an inert atmosphere, primary crack patterns suddenly start to appear over the entire surface before pyrolysis and any charring occurs. Contrary to common…
We review recent results on the nonlinear development of thermal instability in the context of the turbulent atomic interstellar medium (ISM). First, we pre- sent a brief summary of the linear theory, remarking that, in the atomic ISM, the…
We show how the stability conditions for a system of interacting fermions that conventionally involve variations of thermodynamic potentials can be rewritten in terms of one- and two-particle correlators. We illustrate the applicability of…
The Casimir-Polder-Lifshitz force felt by an atom near the surface of a substrate is calculated out of thermal equilibrium in terms of the dielectric function of the material and of the atomic polarizability. The new force decays like…
Using concepts from classical density functional theory (DFT) we investigate the freezing of a two-dimensional (2D) system of ultra-soft particles in a one-dimensional (1D) external potential; a phenomenon often called laser-induced…
We investigate thermodynamic properties and instability conditions in intermediate energy heavy ion reactions. We define locally thermodynamic variables, i.e. density, pressure and temperature, directly from the phase space distribution of…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…