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Pressure-Dependent Thermal Expansion Coefficient by a Diamond Anvil Cell

A thermal expansion coefficient (αp) is an essential thermophysical quantity for high-pressure research. The thermal expansion coefficient is the volume change over the temperature in an isobaric heating process. Although isobaric heating processes for diamond anvil cell (DAC) have been conducted by keeping the pressure constant during heating, pressure determination at high-temperature high pressure is debatable for decades long. In this paper, a revertible heating/cooling approach is presented, while its pressure determination at high-temperature high pressure is not required. We report a pressure-dependent thermal expansion coefficient of MgO at 9.5 GPa by reversible heating/cooling was determined by a DAC and its result matches the one collected by a large volume press, whose isobaric heating was conducted by manually adjusting its load/pressure.

36 MATERIALS SCIENCE↗

Constraints on the thermal evolution of Venus inferred from Magellan data

The impact craters with diameters from 1.5 to 280 km compiled from Magellan observations indicate that the crater population on Venus has a completely spatially random distribution and the size/density distribution of craters with diameters greater than or equal to 35 km is consistent with a 'production' population with an age of 500 plus or minus 250 m.y. The similarity in size distribution from area to area indicates that the crater distribution is independent of crater size. Also, the forms of the modified craters are virtually identical to those of the pristine craters. These observations imply that Venus reset its cratering record by global resurfacing 500 m.y. ago, and resurfacing declined relatively fast. The fact that less than 40 percent of all craters have been modified and that the few volcanically embayed craters are located on localized tectonic regions indicate that only minor and localized volcanism and tectonism have occurred since the latest vigorous resurfacing event approximately 500 m.y. ago and the interior of Venus has been solid and possibly colder than Earth's. This is because the high-temperature lithosphere of Venus would facilitate upward ascending of mantle plumes and result in extensive volcanism if the venusian upper mantle were as hot as or hotter than Earth's. Therefore, the present surface morphology of Venus may provide useful constraints on the pattern of that vigorous convection, and possibly on the thermal state of the venusian mantle. We examine this possibility through numerical calculations of three-dimensional thermal convection models in a spherical shell with temperature- and pressure-dependent Newtonian viscosity, temperature-dependent thermal diffusivity, pressure-dependent thermal expansion coefficient, and time-dependent internal heat production rate solar magnitude.

Arkani-Hamed, Jafar↗

The effects of adiabatic and viscous heatings on plumes

The influences of viscous and adiabatic heatings on the transient development of plumes have been assessed by employing the time-dependent convection equations in the extended-Boussinesq limit. Both temperature-dependent and temperature- and pressure-dependent viscosities are employed. For constant thermal expansion of coefficient, the vigor of plume flows is diminished with larger magnitudes of the thermal expansivity. This effect is caused by the local domination of adiabatic decompression over viscous heating inside the developing plume for both the Cartesian and axisymmetric domains. For deep mantle flows a thermal expansivity decreasing with depth is required for thin plume structures to exist. Values of the thermal expansivity contrast, which can promote plume growth, are in accord with estimates from recent studies in seismic equation of state.

Zhao, Wuling↗

Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics

Erythritol has been proposed as an inert surrogate for developing theoretical and computational models to study aging in energetic materials. In this work, we present a comparison of mechanical and shock properties of erythritol computed using the ReaxFF reactive force field and from ab initio calculations employing density functional theory (DFT). We screened eight different ReaxFF parameterizations, of which the CHO parameters developed for hydrocarbon oxidation provide the most accurate predictions of mechanical properties and the crystal structure of erythritol. Further validation of the applicability of this ReaxFF parameterization for modeling erythritol is demonstrated by comparing predictions of the elastic constants, crystal structure, vibrational density of states, and Hugoniot curves against DFT calculations. The ReaxFF predictions are in close agreement with the DFT simulations for the elastic constants and shock Hugoniot when the crystal is loaded along its c axis but show as much as 30% disagreement in the elastic constants in the ab plane and 12% difference in shock pressures when shocked along the a or b crystal axes. Last, we compare thermomechanical properties predicted from classical molecular dynamics with those calculated using the quasi-harmonic approximation and show that quantum mechanical effects produce large discrepancies in the computed values of heat capacity and thermal expansion coefficients compared with classical assumptions. Combining classical molecular dynamics predictions of mechanical behavior with phonon-based calculations of thermal behaviors, we show that predicted shock-induced temperatures for pressures up to 6.5 GPa do not exceed the pressure-dependent melting point of erythritol.

Hu, Jing↗