The principles of lattice dynamics are briefly reviewed in this paper, and from these principles a simple, generally applicable lattice vibrational spectrum is proposed for minerals. The spectrum can be used to calculate the thermodynamic functions in the harmonic approximation. The model proposed is consistent with lattice dynamics and is sufficiently detailed in its assumptions about the dist...

An accurate description of the effect extreme pressure and temperature on physical properties materials is required to understand structure composition mantle Earth similar planets. One such enstatite MgSiO3, which causes increased interest in investigating its behavior under intense dynamic loads. It proposed consider shock-wave loading as a mixture quartz oxides SiO2 MgO periclase an equal st...

Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity anharmonic or complex materials from first principles. In this work, we present a detailed account their practical application and evaluation with an emphasis on noise reduction finite-size corrections semiconductors insulators. To such corrections, propose strategies which all n...

Thermal conductivity of mantle materials controlling the heat balance and thermal evolution of the Earth remains poorly constrained as the available experimental and theoretical techniques are limited in probing minerals under the relevant conditions. We report measurements of thermal conductivity of MgO at high pressure up to 60 GPa and 300 K via diamond anvil cells using the time-domain therm...

[1] Thermodynamic properties of MgSiO3 tetragonal majorite have been calculated at high pressures and temperatures within the quasi‐harmonic approximation based on density functional theory using the local density approximation (LDA) and the generalized gradient approximation (GGA). The LDA results compare exceptionally well with measured thermodynamic properties. A classical Monte Carlo simula...

Magnesium oxide (MgO) was synthesized by three different methods: the sol–gel (SG), microwave-assisted (MW), and hydrothermal (HT) methods for comparing influence of preparation conditions on properties products. The powders were annealed at 450 °C. samples characterized X-ray diffraction, scanning electron microscopy (SEM), transmission (TEM/HRTEM), selected area diffraction (SAED), energy-dis...