相关论文: Thermodynamics of the Flexible Metal-Organic Frame…

We analyze the surface energy and boundary layers for a chain of atoms at low temperature for an interaction potential of Lennard-Jones type. The pressure (stress) is assumed small but positive and bounded away from zero, while the…

We study the molecular mode coupling theory for a liquid of diatomic molecules. The equations for the critical tensorial nonergodicity parameters ${\bf F}_{ll'}^m(q)$ and the critical amplitudes of the $\beta$ - relaxation ${\bf…

Polymer microgels exhibit intriguing macroscopic flow properties arising from their unique microscopic structure. Microgel colloids usually comprise a crosslinked polymer network with a radially decaying density profile, resulting in a…

The melting curve of aluminium has been determined from 0 to ~150 GPa using first principles calculations of the free energies of both the solid and liquid. The calculations are based on density functional theory within the generalised…

A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, such tetragonal structures are only reached at zero…

We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…

We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that…

\'Eliashberg theory, being generalized to the case of the electron-phonon (EP) systems with the not constant density of electronic states, as well as to the frequency behavior of the renormalization of both the electron mass and the…

We investigate the low-temperature thermodynamics of the unitary Fermi gas by introducing a model based on the zero-temperature spectra of both bosonic collective modes and fermonic single-particle excitations. We calculate the Helmholtz…

We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the…

The thermodynamical model of viscoelastic deformable solids at finite strains with Kelvin-Voigt rheology with a higher-order viscosity (using the concept of multipolar materials) is formulated in a fully Eulerian way in rates. Assumptions…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…

Pb-based compounds have garnered considerable theoretical and experimental attention due to their promising potential in energy-related applications. In this study, we explore the glass-like alkali metal lead oxides X$_2$PbO$_3$ (X=Li, Na,…

For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…

Using first-principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and non-local many-body correlation terms, in…

We present thermopower measurements on a high electron mobility two-dimensional electron gas (2DEG) in a thin suspended membrane.We show that the small dimension of the membrane substantially reduces the thermal conductivity compared to…

The paper determines the thermodynamic parameters of the superconducting state in the metallic atomic hydrogen under the pressure at $1$ TPa, $1.5$ TPa, and $2.5$ TPa. The calculations were conducted in the framework of the Eliashberg…

A new lead-free (1-x)Li0.12Na0.88NbO3-xBaTiO3 (0 to x to 40) piezoelectric ceramics have been prepared using conventional ceramics processing route. Structural analysis revealed an existence of morphotropic phase boundary (MPB), separating…

We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model of vibrational density of states (VDoS) to calculate elastic moduli and sound velocities of alpha-…