Monte Carlo computer simulations of ice VII and ice VIII phases have been undertaken using the four-point transferable intermolecular potential model of water. By following thermodynamic paths similar to those used experimentally, ice is decompressed resulting in an amorphous phase. These phases are compared to the high density amorphous phase formed upon compression of ice Ih and are found to ...

In this work, mechanical alloying was employed to produce Ti-50Al and Ti-45Al-5Cr (at%) alloys. Alloying was performed in a planetary mill and the alloying time varying from 5 to 70h. Characterization of the powder mixture was performed by X-ray diffraction (XRD), SEM analyses and DTA test, during mechanical alloying and after annealing at 1100°c in vacuum oven. The results showed, after 50h of...

Crystallization of solid is generally slow in kinetics for atoms trapped in solids. Phase-change materials (PCMs) challenge current theory on its ultrafast reversible amorphous-to-crystal transition. Here by using the stochastic surface walking global optimization method, we establish the first global potential energy surface (PES) for Ge2Sb2Te5. By analyzing all structures on the global PES, w...

The long-term (6 months) oxidization of hcp-InN (wurtzite, InN-w) nanostructures (crystalline/amorphous) synthesized on Si [100] substrates is analyzed. The densely packed layers of InN-w nanostructures (5-40 nm) are shown to be oxidized by atmospheric oxygen via the formation of an intermediate amorphous In-Ox-Ny (indium oxynitride) phase to a final bi-phase hcp-InN/bcc-In2O3 nanotexture. High...

We investigate ice polyamorphism in the context of the two-dimensional Mercedes-Benz model of water. We find a first-order phase transition between a crystalline phase and a high-density amorphous phase. Furthermore, we find a reversible transformation between two amorphous structures of high and low density; however, we find this to be a continuous and not an abrupt transition, as the low-dens...

Hydroxyapatite (HAP) participates in vertebral bone and tooth formation by a nonclassical hitherto unknown nucleation mechanism, in which amorphous precursors form and transform during long induction periods. Elucidation of the mechanism by which amorphous precursors assemble and transform is essential to understanding how hard tissues form in vivo and will advance the design and fabrication of...

We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer simulations. Along with nonequilibrium transitions between the ergodic liquid and two distinct amorphous solids, we establish coexistence between these two am...

X-ray powder diffraction (XRD) in combination with the Rietveld method was used to evaluate the proportion of crystalline and amorphous (glassy) phases in fly ashes produced in pulverized-coalcombustion (PCC) power plants. The quantification of amorphous phases through the Rietveld method is most usually carried out i) by using an internal standard or ii) by using a poorly-crystalline phase to ...

“Pharmaceutical Solids” discusses scientific principles associated with pharmaceutical solids useful to practitioners in validation and compliance. We intend this column to help the understanding of principles associated with pharmaceutical solids and to be a useful resource for daily work applications. Enhanced process understanding is an important objective of the quality-by-design initiative...