相关论文: Defect-free nanocrystals are at thermodynamic equi…
Here we investigate how local properties of particles in a thermal bath influence the thermodynamics of the bath. We utilize nanothermodynamics, based on two postulates: that small systems can be treated self-consistently by coupling to an…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
The description of the early stage of microfracture growth in a quasibrittle solid with thermodynamic positions is considered. From the most general thermodynamic performances the "principle" of minimization of free energy is received. The…
The stability of a discrete time crystal against thermal fluctuations has been studied numerically by solving a stochastic Landau-Lifshitz-Gilbert equation of a periodically-driven classical system composed of interacting spins, each of…
A new mesoscopic non-equilibrium thermodynamic approach is developed. The approach is based on the thermodynamic identity associated the first and second law of thermodynamics. In the framework of the approach different internal dissipative…
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
Simple classical thermodynamic approach to the general description of metastable states is presented. It makes possible to calculate the explicit dependence of the Gibbs free energy on temperature, to calculate the heat capacity, the…
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
Vacancies are prevalent point defects in crystals, but their thermal responses are elusive. Herein, we formulate a simple theoretical model to shed light on the vacancy evolution during heating. Vibrational excitations are thoroughly…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
The kinetics and microstructure of solid-phase crystallization under continuous heating conditions and random distribution of nuclei are analyzed. An Arrhenius temperature dependence is assumed for both nucleation and growth rates. Under…
The present paper aims at developing a theory of computation of crystalline defects at finite temperature. In a one-dimensional setting we introduce Gibbs distributions corresponding to such defects and rigorously establish their asymptotic…
We first present a comparative analysis of temperature evolution of the excess thermodynamic potentials (state functions), the enthalpy $\Delta H$, entropy $\Delta S$ and Gibbs free energy $\Delta \Phi$, determined for \textit{i})…
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
We provide a rigorous calculation of the free energy of a non-metallic crystal containing a small concentration of defects. The low-temperature leading contribution is found to be $\propto T^2$. This further gives a linear-in-$T$…
Recent progress in the synthesis and processing of nano-structured materials and systems calls for an improved understanding of thermal properties on small length scales. In this context, the question whether thermodynamics and, in…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…