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...

Chemical strengthening of aluminosilicate glasses through K+–Na+ ion exchange has attracted tremendous attentions because of the accelerating demand for high strength and damage resistance glasses. However, a paramount challenge still exists to fabricate glasses with a higher strength and greater depth of ion-exchange layer (DOL). Herein, aluminosilicate glasses with different contents of P2O5 ...

Mesoporous aluminosilicate adsorbents for carbon dioxide were prepared by the grafting of aluminium into SBA-15 silica using an aqueous solution of aluminium chlorohydrate. As the ion exchange sites are primarily associated with the presence of tetrahedrally coordinated aluminium, extra-framework aluminium on the SBA-15 surface was inserted into the silica matrix by a treatment with an aqueous ...

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...

Large-scale simulations of aluminosilicate zeolites were conducted to identify structures that possess large CO(2) uptake for postcombustion carbon dioxide capture. In this study, we discovered that the aluminosilicate zeolite structures with the highest CO(2) uptake values have an idealized silica lattice with a large free volume and a framework topology that maximizes the regions with nearest...