Related papers: Analytic expressions for Debye functions and the h…
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…
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…
The phonon number fluctuations in the Debye model of solid are calculated and are demonstrated to be proportional to the temperature cubed at low temperature, similar to the celebrated Debye's law of the heat capacity. For a fixed number of…
Numerical methods are used to examine the thermodynamic characteristics of the two-dimensional Ising model as a function of the number of spins N. Onsager's solution is generalized to a finite-size lattice, and experimentally validated…
In this paper we investigate the asymptotic behavior and decay of the solution of the discrete in time $N$-dimensional heat equation. We give a convergence rate with which the solution tends to the discrete fundamental solution, and the…
The status of the literature is reviewed for thermophysical properties of pure polycrystalline solid and liquid beryllium which constitute input for the modelling of intense plasma-surface interaction phenomena that are important for fusion…
Theoretically predicted linear correlation between the volume coefficient of thermal expansion and the thermal heat capacity was investigated for highly symmetrical atomic arrangements. Normalizing the data of these thermodynamic parameters…
Heat capacity data on Mn12 are fitted within the extended Debye model that takes into account a continuum of optical modes as well as three different speeds of sound.
The high temperature limit of a system of two D-0 branes is investigated. The partition function can be expressed as a power series in $\beta$ (inverse temperature). The leading term in the high temperature expression of the partition…
The Debye-H\"uckel theory describes rigorously the thermal equilibrium of classical Coulomb fluids in the high-temperature $\beta\to 0$ regime ($\beta$ denotes the inverse temperature). It is generally believed that the Debye-H\"uckel…
Model of hard sphere system is important part of modern theories of liquids. Radial distribution function of hard sphere fluid represented in form of explicit analytical expression allows to obtain thermodynamic potentials in analytical…
The non-exponential shape of the $\alpha$-process observed in supercooled liquids is considered as one of the hallmarks of glassy dynamics and has thus been under study for decades, but is still poorly understood. For a polar van der Waals…
It is shown that the isobaric heat capacity of chalcogenides , , , and can be described by the Debye and Einstein models for the phonon frequency spectrum within their uncertainties; the models give the results for the isochoric heat…
On the basis of Bethe ansatz solution of bosons with delta-function interaction in a one-dimensional potential well, the thermodynamics equilibrium of the system in finite temperature is studied by using the strategy of Yang and Yang. The…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates…
When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…
We study the Debye mass, $m_D$, and the topological susceptibility, $\chi$, at high temperatures in non-abelian gauge theory. Both exhibit, at some order in the perturbation expansion, infrared sensitivity. As a result, a perturbative…
A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related…
An analysis of the different approaches used within the van Hove BCS model for the high temperature superconductors has been done. How far the employment of an asymptotic expression for the density of states underestimates the thermodynamic…