相关论文: Thermodynamics of formation of multi-component CdZ…

New, superfluid specific additive integral of motion is found. This facilitates investigation of general thermodynamic equilibrium conditions for superfluid. The analysis is performed in an extended space of thermodynamic variables…

The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…

We give an overview exploring the role of kinetics in multicomponent mixtures. Compared to the most commonly studied binary (single species plus solvent) case, multicomponent fluids show a rich interplay between kinetics and thermodynamics…

A previously developed fundamental measure fucntional [J. Chem. Phys. vol.107, 6379 (1997)] is used to study the phase behavior of a system of parallel hard cubes. The single-component fluid exhibits a continuous transition to a solid with…

Recently the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into ${\rm MgZn_2}$ phase crystals in lengthy Molecular Dynamics simulations. We present Molecular Dynamics simulations of a modified Kob-Andersen…

The microscopic description of the CDW phase transition is still debated and remains controversial. The question is how to extend the Peierls picture to real systems in higher dimensions. A general tendency is found in the thermodynamic…

To gain a deeper insight into the anomalous yield behavior of Ni3Al, it is essential to obtain temperature-dependent formation Gibbs energies of the relevant planar defects. Here, the Gibbs energy of the complex stacking fault (CSF) is…

An approach is proposed to nuclear pairing at finite temperature and angular momentum, which includes the effects of the quasiparticle-number fluctuation and dynamic coupling to pair vibrations within the self-consistent quasiparticle…

We construct a fully self-consistent non-equilibrium theory for the dynamics of two interacting finite-temperature atomic Bose-Einstein condensates. The condensates are described by dissipative Gross-Pitaevskii equations, coupled to quantum…

The formal structure of geometrical thermodynamics is reviewed with particular emphasis on the geometry of equilibria submanifolds. On these submanifolds thermodynamic metrics are defined as the Hessian of thermodynamic potentials. Links…

Exposing a solution to a temperature gradient can lead to the accumulation of particles on either the cold or warm side. This phenomenon, known as thermophoresis, has been discovered more than a century ago, and yet its microscopic origin…

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…

Microscopic thermodynamic studies can elucidate specific molecular interactions. In this work, we report the microscopic thermodynamics in binary liquid mixtures, which elucidate the role of molecular structure in nonlinear solvent response…

We consider the problem of determining the granular temperatures of the components of a homogeneous binary heated mixture of inelastic hard spheres, in the framework of Enskog kinetic theory. Equations are derived for the temperatures of…

We develop a theory of the effective disorder temperature in glass-forming materials driven away from thermodynamic equilibrium by external forces. Our basic premise is that the slow configurational degrees of freedom of such materials are…

A complete thermodynamical analysis for a non-reacting binary mixture exhibiting the features of a third grade fluid is analyzed. The constitutive functions are allowed to depend on the mass density of the mixture and the concentration of…

A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…

A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…

The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…

In the present contribution, we derive from kinetic theory a unified fluid model for multicomponent plasmas by accounting for the electromagnetic field influence. We deal with a possible thermal nonequilibrium of the translational energy of…