Related papers: Solid-solid phase equilibria in the NaCl-KCl syste…
We study the QCD phase diagram using the linear sigma model coupled to quarks. We compute the effective potential at finite temperature and quark chemical potential up to ring diagrams contribution. We show that, provided the values for the…
Differential thermal analysis has been conducted for the Al-Cu-Co alloys with the composition range of 15 at.% Co and 10 to 30 at.% Cu, and 25 at.% Co and 2.5 to 20 at.% Co. The features of the formation of solid phases have been studied…
NaCl solvation turns the fS portion molecules into the hydrating supersolid phase by ionic polarization and leaves the rest fO portion ordinary. Polarization shortens and stiffens the HO bond and does the O:H nonbond contrastingly in the…
Non-equilibrium phase coexistence is commonly observed in both biological and artificial systems, yet understanding it remains a significant challenge. Unlike equilibrium systems, where free energy provides a unifying framework, the absence…
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free energy difference between the solvated solute and its…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
We explore phase equilbria on the MgO-Fe join as a prototype of lithophile-core interaction in terrestrial planets. Our simulations, based on density functional theory, are based on a two-phase method: fluids of initially pure MgO and Fe…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
We introduce a coupled Cahn-Hilliard Navier-Stokes model that governs the two-phase dynamics of a system that consists of a fluid and a solid phase and prove its thermodynamic consistency. Moreover, we present an associated fully-discrete…
A binary liquid near its consolute point exhibits critical fluctuations of the local composition; the diverging correlation length has always challenged simulations. The method of choice for the calculation of critical points in the phase…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
The behavior of fluids in the vicinity of the liquid-gas critical point is studied within the cell fluid model framework. The analytic method for deriving the equation of state of a cell fluid model in the low-temperature region (T<Tc) is…
We study the phase diagram of quantum chromodynamics (QCD). For this purpose we employ the Schwinger-Dyson equations (SDEs) technique and construct a truncation of the infinite tower of equations by demanding a matching with the lattice…
Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site…
Recent experimental results indicate that phosphorus, a single-component system, can have two liquid phases: a high-density liquid (HDL) and a low-density liquid (LDL) phase. A first-order transition between two liquids of different…
Thermodynamic equations for a solid and a solid continuum under stress are derived on the basis of a multicomponent mean field Markov process for thermofluctuation kinetics of microcracks. The resulting continuum is viscous elastoplastic…
A supersolid is a system that presents long-range order and shear rigidity as a solid but which also supports a non-dissipative superflow as a superfluid. From an effective perspective, supersolids are identified with phases of matter that…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…