相关论文: Melting line and thermodynamic properties of a sup…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
Solid MgB$_2$ has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first non-trivial application of a novel…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
The present paper determines the thermodynamic properties of the superconducting state in the ${\rm H_{2}S}$ compound. The values of the pressure from $130$ GPa to $180$ GPa were taken into consideration. The calculations were performed in…
The detailed study of the selected thermodynamic properties of the superconducting phase in the molecular hydrogen under the pressure at 428 GPa has been presented. For the increasing value of the Coulomb pseudopotential,…
Since their discovery in 1822, supercritical fluids have been of enduring interest, and have started to be deployed in many important applications. Theoretical understanding of the supercritical state is lacking, and is seen to limit…
We present static and dynamic properties of molecular correlation functions S_{lmn,l'm'n'}(q,t) in a simulated supercooled liquid of water molecules, as a preliminary effort in the direction of solving the molecular mode coupling theory…
We investigate superconducting systems with the use of the phenomenological Landau's theory of second order phase transitions, including into the considerations the critical behaviour of the chemical potential. We derive in this way a…
We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also…
A hallmark of a thermodynamic phase transition is the qualitative change of system thermodynamic properties such as energy and heat capacity. On the other hand, no phase transition is thought to operate in the supercritical state of matter…
By means of first-principles calculations, we investigate the thermal properties of silica as it evolves, under hydrostatic compression, from a stishovite phase into a CaCl$_2$-type structure. We compute the thermal conductivity tensor by…
Using first-principles calculations, we investigate the melting temperatures $T_{\rm m}$ and formation free energy of carbon compounds with sodalite structures, $X$C$ _6$, $X$C$ _{10}$, and $X$C$ _{12}$, where $X$ is F, Na, Cl, and so on.…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
We present the results of a molecular dynamics simulation study of thermodynamic and structural properties upon supercooling of a low concentration sodium chloride solution in TIP4P water and the comparison with the corresponding bulk…
We develop a non-perturbative approach for calculating the superconducting transition temperatures ($T_{c}$) of liquids. The electron-electron scattering amplitude induced by electron-phonon coupling (EPC), from which the effective pairing…
The thermodynamic parameters of the superconducting state in Calcium under the pressure at 200 GPa were calculated. The Coulomb pseudopotential values ($\mu^{\star}$) from 0.1 to 0.3 were taken into consideration. It has been shown, that…
The description of superconductivity at high temperature is a problem that has recently been addressed. Transition temperature of superconductivity, $T_c$, depends on the lattice structure type, size, and room pressure. In super-lattices…
Dynamical crossover in water is studied by means of computer simulation. The crossover temperature is calculated from the behavior of velocity autocorrelation functions. The results are compared with experimental data. It is shown that the…
Resistivity, thermoelectric power, heat capacity and magnetization for samples of RuSr_2(Gd_{1.5}Ce_{0.5})Cu_{2}O_{10-\delta} were investigated in the temperature range 1.8-300 K with a magnetic field up to 8 T. The resistive transitions to…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…