相关论文: High Pressure Effects on Thermal Properties of MgO

The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…

Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…

The p-V-T equation of state of magnesium metal has been measured up to 20 GPa and 1500 K using both multianvil and opposite anvil techniques combined with synchrotron X-ray diffraction. To fit the experimental data, the model of…

The effect of pressure on the thermal expansion of solid CH$_4$ is calculated for the low temperature region where the contributions from phonons and librons can be neglected and only the rotational tunnelling modes are essential. The…

The free energies of vacancy pair formation and migration in MgO were computed via molecular dynamics using free-energy integrations and a non-empirical ionic model with no adjustable parameters. The intrinsic diffusion constant for MgO was…

Using a realistic model, the mode Gruneisen parameters and the temperature dependent coefficient of linear thermal expansion are calculated for amorphous silicon. The resulting values of the Gruneisen parameters differ from the crystalline…

Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…

We present a comprehensive investigation of the low-temperature heat capacity of thermally reduced graphene oxide (trGO) as a function of compaction pressure and annealing temperature. Graphene oxide was synthesized using a modified Hummers…

Motivated by the negative thermal expansion observed for silicon between 20 K and 120 K, we present first an ab initio study of the volume dependence of interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and of the…

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…

The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…

Using the valence force field model of Perebeinos and Tersoff [Phys. Rev. B {\bf79}, 241409(R) (2009)], different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo…

Using ab initio molecular dynamics simulations, we calculate the physical properties of MgO at conditions extending from the ones encountered in the Earth mantle up to the ones anticipated in giant planet interiors such as Jupiter. We pay…

The linear compressibilities and the thermal expansion of an untwinned, nearly optimal doped YBa2Cu3O6.94 single crystal were measured along the three crystallographic axes with a high-resolution dilatometer mounted in a high-pressure cell.…

The thermal properties of materials are critically important to various technologies and are increasingly the target of materials design efforts. However, it is only relatively recent advances in first-principles computational techniques…

Thermal expansion measurements have been carried out on single-crystalline URhGe in the temperature range from 2 to 200 K. At the ferromagnetic transition (Curie temperature T_C = 9.7 K), the coefficients of linear thermal expansion along…

The temperature and pressure effects on the resistivity of the manganese oxides are studied analytically via the Kondo lattice model with a strong Hund's coupling. We obtain analytically the single-particle density of states on the Bethe…

Pressure-melting temperature relationship is proposed and tested against the experiments of metals (Pt and Al), salt (NaCl), and ceramic (MgO) with positive results. The equation contains one open parameter which remains constant for the…

Effects of pressure and temperature on structural and thermodynamic properties of ice VII have been studied by using path-integral molecular dynamics (PIMD) simulations. Temperatures between 25 and 450 K, as well as pressures up to 12 GPa…

We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…