Thermoelastic properties of MgSiO3-majorite at high temperatures and pressures: A first principles study
نویسندگان
چکیده
منابع مشابه
Thermodynamic properties of MgSiO3 majorite and phase transitions near 660 km depth in MgSiO3 and Mg2SiO4: A first principles study
[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...
متن کاملFirst-principles modelling of Earth and planetary materials at high pressures and temperatures
Atomic-scale materials modelling based on first-principles quantum mechanics is playing an important role in the science of the Earth and the other planets. We outline the basic theory of this kind of modelling and explain how it can be applied in a variety of different ways to probe the thermodynamics, structure and transport properties of both solids and liquids under extreme conditions. Afte...
متن کاملAb initio thermodynamics of MgSiO3 perovskite at high pressures and temperatures.
Using quantum-mechanical simulations based on density-functional perturbation theory, we address the problem of stability of MgSiO3 perovskite to decomposition into MgO and SiO2 at pressures and temperatures of the Earth's lower mantle. We show that MgSiO3 perovskite (and its post-perovskite phase) is more stable than the mixture of oxides throughout the pressure-temperature regime of the Earth...
متن کاملThermal properties of iron at high pressures and temperatures.
We investigate the thermoelastic properties of close-packed phases of iron at pressures up to 400 GPa and temperature to 6000 K using a tight-binding total-energy method and the cell model of the vibrational partition function. The calculated properties are in good agreement with available static and shock-wave experimental measurements. The compressional behavior of a number of thermoelastic p...
متن کاملFluids at high pressures and temperatures
With high pressures, supercritical fluids can be studied over a very wide range of density. Fluids with strongly interacting polar molecules for example water are of particular interest. Results for several thermophysical properties are discussed. Density, dielectric constant and self—ionization of water have been determined or predicted to 1000 °C. Beyond 20 GPa very hot water appears to becom...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physics of the Earth and Planetary Interiors
سال: 2020
ISSN: 0031-9201
DOI: 10.1016/j.pepi.2020.106491