High-pressure deformation mechanism in scolecite: A combined computational-experimental study

Pressure-induced structural modifications in scolecite were studied by means of in situ synchrotron X-ray powder diffraction and density functional computations. The experimental cell parameters were refined up to 8.5 GPa. Discontinuities in the slope of the unit-cell parameters vs. pressure dependence were observed; as a consequence, an increase in the slope of the linear pressure-volume dependence is observed at about 6 GPa, suggesting an enhanced compressibility at higher pressures. Weakening and broadening of the diffraction peaks reveals increasing structural disorder with pressure, preventing refinement of the lattice parameters above 8.5 GPa. Diffraction patterns collected during decompression show that the disorder is irreversible. Atomic coordinates within unit cells of different dimensions were determined by means of Car-Parrinello simulations. The discontinuous rise in compressibility at about 6 GPa is reproduced by the computation, allowing us to attribute it to re-organization of the hydrogen bonding network, with the formation of water dimers. Moreover we found that, with increasing pressure, the tetrahedral chains parallel to c rotate along their elongation axis and display an increasing twisting along a direction perpendicular to c. At the same time, we observed the compression of the channels. We discuss the modification of the Ca polyhedra under pressure, and the increase in coordination number (from 4 to 5) of one of the two Al atoms, resulting from the approach of a water molecule. We speculate that this last transformation triggers the irreversible disordering of the system.

Numerical and Experimental Study of the Performance Effects of Varying Vaneless Space and Vane Solidity in Radial Inflow Turbine Stators.

An extensive experimental program has been carried out on a 135?mm tip diameter radial turbine using a variety of stator designs, in order to facilitate direct performance comparisons of varying stator vane solidity and the effect of varying the vaneless space. A baseline vaned stator was designed using commercial blade design software, having 15 vanes and a vane trailing edge to rotor leading edge radius ratio (Rte/rle) of 1.13. Two additional series of stator vanes were designed and manufactured; one series having varying vane numbers of 12, 18, 24, and 30, and a further series with Rte/rle ratios of 1.05, 1.175, 1.20, and 1.25. As part of the design process a series of CFD simulations were carried out in order to guide design iterations towards achieving a matched flow capacity for each stator. In this way the variations in the measured stage efficiency could be attributed to the stator passages only, thus allowing direct comparisons to be made. Interstage measurements were taken to capture the static pressure distribution at the rotor inlet and these measurements were then used to validate subsequent numerical models. The overall losses for different stators have been quantified and the variations in the measured and computed efficiency were used to recommend optimum values of vane solidity and Rte/rle.