Related papers: Defect-free nanocrystals are at thermodynamic equi…
We demonstrate that the discrete character of the vibrational spectrum of a small crystal accounts for size dependence of its thermodynamic properties and melting temperature. Using a self-consistent statistical method [Phys. Rev.B 66,…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
A method of statistical description of thermodynamic properties of nanocrystals is developed. It is established that size-dependent quantization of vibrational modes results in formation of excess pressure of the phonon gas acting outwards…
Nanothermodynamics provides the theoretical foundation for understanding stable distributions of statistically independent subsystems inside larger systems. In this review it is emphasized that adapting ideas from nanothermodynamics to…
Fluorescent defects in non-cytotoxic diamond nanoparticles are candidates for qubits in quantum computing, optical labels in biomedical imaging and sensors in magnetometry. For each application these defects need to be optically and…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
The theory of small-system thermodynamics was originally developed to extend the laws of thermodynamics to length scales of nanometers. Here we review this "nanothermodynamics," and stress how it also applies to large systems that subdivide…
We consider an isolated point defect embedded in a homogeneous crystalline solid. We show that, in the harmonic approximation, a periodic supercell approximation of the formation free energy as well as of the transition rate between two…
We consider the problem of constructing the size dependence for the thermal physical properties of nano-sized objects, taking specific heat as an example. The base methodology is Hill's nanothermodynamics. Having to abstain from use of the…
Gibbs and Boltzmann definitions of temperature agree only in the macroscopic limit. The ambiguity in identifying the equilibrium temperature of a finite sized `small' system exchanging energy with a bath is usually understood as a…
We study the simplest possible model of nanocrystal consisting in a simple cubic lattice with a small number of atoms (NA ~ 10-10^3), where each atom is linked to its nearest neighbor by a quantum harmonic potential. Some properties…
We develop a model for the thermodynamics and evaporation dynamics of aerosol droplets of a liquid such as water, surrounded by the gas. When the temperature and the chemical potential (or equivalently the humidity) are such that the vapour…
We show that the effect of size dependence of the melting temperature of nanocrystals may be used to govern anomalies of thermodynamic properties of nanocrystals in the premelting range. For example, if temperature of nanocrystals is near…
For small thermodynamic systems in contact with a heat bath, we determine the free energy by imposing the following two conditions. First, the quasi-static work in any configuration change is equal to the free energy difference. Second, the…
The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…
The question here is whether the Debye model is suited to evaluate the specific heat of nanocrystals. For this, the simplest possible nanocrystal is considered: a basic cubic structure made of atoms that interact through a harmonic…
Thermodynamics makes definite predictions about the thermal behavior of macroscopic systems in and out of equilibrium. Statistical mechanics aims to derive this behavior from the dynamics and statistics of the atoms and molecules making up…
Understanding the role of confinement while crystallizing nanocrystals is very relevant for predicting their structure and physical properties. With this aim we perform Langevin dynamics simulations of nanocrystals of the model system of…
Using a simple example of biological macromolecules which are partitioned between bulk solution and membrane, we investigate T.L. Hill's phenomenological nanothermodynamics for small systems. By introducing a {\em systems size dependent}…
Nanothermodynamics extends standard thermodynamics to facilitate finite-size effects on the scale of nanometers. A key ingredient is Hill's subdivision potential that accommodates the non-extensive energy of independent small systems,…