A description of phase separation kinetics for solid binary (A,B) mixtures in thin film geometry based on the Kawasaki spin-exchange kinetic Ising model is presented in a discrete lattice molecular field formulation. It is shown that the model describes the interplay of wetting layer formation and lateral phase separation, which leads to a characteristic domain size $\ell(t)$ in the directions parallel to the confining walls that grows according to the Lifshitz-Slyozov $t^{1/3}$ law with time $t$ after the quench. Near the critical point of the model, the description is shown to be equivalent to the standard treatments based on Ginzburg-Landau models. Unlike the latter, the present treatment is reliable also at temperatures far below criticality, where the correlation length in the bulk is only of the order of a lattice spacing, and steep concentration variations may occur near the walls, invalidating the gradient square approximation. A further merit is that the relation to the interaction parameters in the bulk and at the walls is always transparent, and the correct free energy at low temperatures is consistent with the time evolution by construction.
One of the major factors governing the mode of failure in disordered solids is the effective range $R$, over which the stress field is modified following a local rupture event. In random fiber bundle model, considered as a prototype of disordered solids, we show that the failure mode is nucleation dominated in the large system size limit, as long as $R$ scales slower than $L^ζ$, with $ζ=2/3$. For a faster increase in $R$, the failure properties are dominated by the mean-field critical point, where the damages are uncorrelated in space. In that limit, the precursory avalanches of all sizes are …
The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. The ratio of kinetic temperatures $T_1/T_2$ an…
Following quenches of initial configurations having long range spatial correlations, prepared at the demixing critical point, to points inside the miscibility gap, we study aging phenomena in solid binary mixtures. Results on the decay of the two-time order-parameter autocorrelation functions, obtained from Monte Carlo simulations of the two-dimensional Ising model, with Kawasaki exchange kinetics, are analyzed via state-of-the art methods. The outcome is compared with that obtained for the ordering in uniaxial ferromagnets. For the latter, we have performed Monte Carlo simulations of the same…
We investigate numerically and analytically size-polydisperse granular mixtures immersed into a molecular gas. We show that the equipartition of granular temperatures of particles of different sizes is established; however, the granular temperatures significantly differ from the temperature of the molecular gas. This result is surprising since, generally, the energy equipartition is strongly violated in driven granular mixtures. Qualitatively, the obtained results do not depend on the collision model, being valid for a constant restitution coefficient $\varepsilon$, as well as for the $\vareps…
We present results for the kinetics of phase separation in solid binary mixtures ($A_1+A_2$) from Monte Carlo simulations of the Ising model in two dimensions. The simulation results are understood via appropriate application of the finite-size scaling theory. At moderately high temperatures, for symmetric $(50:50)$ compositions of $A_1$ and $A_2$ particles the average size of the domains exhibit power-law growth with the exponent having the Lifshitz-Slyozov value of 1/3 from very early time. However, our analysis shows that for low enough temperatures, the growth exponent at early time is sma…
We consider a mixture of hard core bosonic polar molecules, interacting via repulsive dipole-dipole interaction, and one atomic bosonic species. The mixture is confined on a two-dimensional square lattice and, at low enough temperatures, can be described by the two-component Bose-Hubbard model. The latter displays a extremely rich phase diagram including solid, superfluid, supersolid phases. Here we mainly focus on the checkerboard molecular solid, stabilized by the long range dipolar interaction, and study how the presence of atoms affects its robustness both at zero and finite temperature. W…
In this paper we revisit the onset of the instability of the solid state in classical systems within self-consistent phonon theory (SCPT). Spanning the whole phase diagram versus volume and versus pressure, we identify two different kinds of mechanism: one mainly relevant at constant volume, associated with the vanishing of the SCPT solution; and one related to the disappearing at a spinodal temperature of the solid phase as a metastable energy minimum. We show how the first mechanism occurs at extremely high temperatures and it is not reflected in any singular behavior of the thermodynamical …
It is well known that the increase of the spatial dimensionality enhances the fluid-fluid demixing of a binary mixture of hard hyperspheres, i.e. the demixing occurs for lower mixture size asymmetry as compared to the three-dimensional case. However, according to simulations, in the latter dimension the fluid-fluid demixing is metastable with respect to the fluid-solid transition. According to the results obtained from approximations to the equation of state of hard hyperspheres in higher dimensions, the fluid-fluid demixing might becomes stable for high enough dimension. However, this conclus…
For a deeply supercooled liquid just above its glass transition temperature, we present a simple thermodynamic model, where the deeply supercooled liquid is assumed to be a mixture of solid-like and liquid-like micro regions. The mole fraction of the liquid-like regions controls the thermodynamic properties of the supercooled liquid while that of the solid-like regions controls its relaxation time or viscosity. From the universal temperature dependence of the molar excess entropy for the deeply supercooled liquids, we derive the temperature dependence of the mole fraction of the liquid-like re…
Recent studies of melting in hard disks have confirmed the existence of a hexatic phase occurring in a narrow window of density which is separated from the isotropic liquid phase by a first-order transition, and from the solid phase by a continuous transition. However, little is known concerning the melting scenario in mixtures of hard disks. Here we employ specialized Monte Carlo simulations to elucidate the phase behavior of a system of large ($l$) and small ($s$) disks with diameter ratio $σ_l/σ_s=1.4$. We find that as small disks are added to a system of large ones, the stability window of…
Via hydrodynamics preserving molecular dynamics simulations we study growth phenomena in a phase separating symmetric binary mixture model. We quench high-temperature homogeneous configurations to state points inside the miscibility gap, for various mixture compositions. For compositions around the symmetric or critical value we capture the rapid linear viscous hydrodynamic growth due to advective transport of material through tube-like interconnected domains. The focus of the work, however, is on compositions close to any of the branches of the coexistence curve. In this case, the growth in t…
In a recent work [\textit{J. Mol. Liq}, 2020, \textbf{320}, 114420], using molecular dynamics simulations and a core-softened potential approach, we have shown that adding a simple solute as methanol can "kill" the density anomalous behavior as the LLCP is suppressed by the spontaneous crystallization in a hexagonal closed packing (HCP) crystal near the LLPT. Now, we extend this work in order to realize how longer-chain alcohols will affect the complex behavior of water-alcohol mixtures in the supercooled regime. Besides core-softened (CS) methanol, ethanol and 1-propanol were added to a syste…
We report the grand-canonical solution of a ternary mixture of discrete hard spheres defined on a Husimi lattice built with cubes, which provides a mean-field approximation for this system on the cubic lattice. The mixture is composed by point-like particles (0NN) and particles which exclude up to their first (1NN) and second neighbors (2NN), with activities $z_0$, $z_1$ and $z_2$, respectively. Our solution reveals a very rich thermodynamic behavior, with two solid phases associated with the ordering of 1NN ($S1$) or 2NN particles ($S2$), and two fluid phases, being one regular ($RF$) and the…
Monte Carlo simulations were used to study the assembly of binary mixtures of hard disks with squares, where the components have size ratios that optimize their co-assembly into compositionally disordered solids. It is observed that, along with the enhanced regions of solid miscibility, a continuous-looking transition from the disk-like to the square-like behavior occurred through a novel mosaic (M) phase, which seamlessly bridges the regions of hexatic mesophase of disks and the tetratic mesophase of squares. The M phase has interspersed tetratic, hexatic, and rhombic-like locally ordered clu…
We present a computer simulation study of a (6,12)-Lennard-Jones fluid confined to a slit pore, formed by two uniform planes. These interact via a (3,9)-Lennard-Jones potential with the fluid particles. When the fluid approaches the liquid-to-solid transition we first observe layering parallel to the walls. In order to investigate the nature of the freezing transition, we performed a detailed analysis of the bond-orientational order parameter in the layers. Changing the distance between the slit wall, we studied howthe behaviour changes from a quasi-2d crystallization without hysteresis and an…
Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at all compositions between 657°C and 505°C. Below a critical temperature of 505°C, the system exhibits a miscibility gap with coexisting Na-rich and K-rich rocksalt phases. We calculate the phase diagram in this region using the semi-grand canonical Widom method, which averages over virtual particle transmutations. We verify our results by comparison with free energies calculated from thermodynamic integration and ext…
