Related papers: Thermal vacancies in close-packing solids
A model one-dimensional self consistent steady state collisionless self-gravitating system in which all the particles have the same energy is presented. This has the remarkable property that the position and velocity of the particles…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under high electric field. As a model system, we analyzed neutral oxygen vacancies (color centers) in alkaline-earth-metal binary oxides…
Using the thermal Green's function approach we propose a general method to investigate entanglement of the vacuum state or thermal ground states in an arbitrary dimensional space-time. As an application we show quantum separability of the…
A general theory for the melting of two dimensional solids explaining the universal and non-universal properties is an open problem up to date. Although the celebrated KTHNY theory have been able to predict the critical properties of the…
We extend to finite temperature a Green's function method that was previously proposed to evaluate ground-state properties of mesoscopic clouds of non-interacting fermions moving under harmonic confinement in one dimension. By calculations…
The expected return time of a fluctuating two-dimensional cluster or vacancy to a given configuration is studied in thermodynamic equilibrium. We define a family of bond-breaking models that preserve the number of particles. This family…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
We study {{\rm C}$_{60}$} with the use of Thomas-Fermi theory. A spherical shell model is invoked to treat the nuclear potential, where the nuclear and core charges are smeared out into a shell of constant surface charge density. The…
We present results of Monte-Carlo simulations for finite 2D single and bilayer systems. Strong Coulomb correlations lead to arrangement of particles in configurations resembling a crystal lattice. For binary layers, there exists a…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
We analyse a device aimed at the conversion of heat into electrical energy, based on a closed cycle in which a distiller generates two solutions at different concentrations, and an electrochemical cell consumes the concentration difference,…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
The new era of high-resolution X-ray spectroscopy will significantly improve our understanding of the intra-cluster medium (ICM) by providing precise constraints on its underlying physical properties. However, spectral fitting requires…
Using molecular dynamics computer simulations we investigate how the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample has been quenched. This is done by studying a two component…
In this paper we present the results of a large-scale numerical investigation of structural properties of a model of cell membrane, simulated as a bilayer of flexible molecules in vacuum. The study was performed by carrying out extensive…
In the mathematical modeling of nematic liquid crystals, a practical and physically reliable $\mathbf{Q}$-tensor model can be derived from Onsager's molecular model with the Bingham closure. However, this procedure leads to a singular…
The thermodynamical model of visco-elastic deformable solids at finite strains is formulated in a fully Eulerian way in rates. Also effects of thermal expansion or buoyancy due to evolving mass density in a gravity field are covered. The…
To solve a long-standing problem of condensed matter physics with determining a proper description of the thermodynamic evolution of the time scale of molecular dynamics near the glass transition, we extend the well-known Adam-Gibbs model…