ABSTRACT
The longitudinal and shear viscosity of water are calculated by molecular dynamics simulation with a polarizable potential model at room temperature. To overcome the difficulty of evaluating directly the stress autocorrelation function of a system with intrinsically many-body forces, we have resorted to the analysis of the wave-vector-dependent longitudinal and transverse-current correlation functions. In a memory function formalism, the generalized viscosity can be evaluated as a function of the wave vector k. By extrapolating to k=0, we find longitudinal and shear viscosity values in better agreement with the experimental value than the corresponding quantities evaluated by making use of a nonpolarizable potential model. This result points out that for a realistic reproduction of transport quantities, it is crucial to take into account many-body contributions to the interaction potential.
ABSTRACT
Although aluminium is the fifth most abundant element in the Earth's mantle, its effect on the physical properties of perovskite, the main mineral phase in the lower mantle, has largely been ignored. It is becoming clear, however, that many properties of MgSiO3 perovskites are remarkably sensitive to small amounts of aluminium. In particular, perovskite with only 5 wt% Al2O3 has a bulk modulus 10% lower than that of the pure magnesian end-member. The increased compressibility may be due to the high concentrations of oxygen vacancies required to balance the charge of the aluminium; if so, this would have important consequences for the mantle, as aluminous perovskites could be weaker, have lower seismic velocities and be hosts for water. To test whether oxygen vacancies exist in aluminous perovskites, I have calculated the compressibility of end-member defect-bearing perovskites using ab initio methods. The results show that perovskites with oxygen vacancies do have significantly greater compressibilities than those without such vacancies. But the results also suggest that oxygen vacancies become unfavourable at high pressures, in which case only the physical properties of the shallow lower mantle would be affected by aluminium-with the deeper mantle retaining properties similar to those of aluminium-free perovskite.
ABSTRACT
Measurements of electrical conductivity at high pressure and temperature were taken on the lower mantle phase magnesiowustite with varying Fe3+ content. Although previous measurements at atmospheric pressure suggest Fe2+-Fe3+ hopping (small polaron) as the dominant conductivity mechanism, the present experiments show a change in charge transport mechanism with temperature. The lower temperature measurements are consistent with small polaron conduction, but at higher temperatures, which are more applicable to the lower mantle, a large polaron mechanism is suggested. Because these mechanisms have different temperature and compositional dependencies, this transition has important implications for extrapolation to mantle conditions.
