Now showing items 1-2 of 2
Discovery of Fe2P-Type Ti (Zr/Hf) 2O6 Photocatalysts toward Water Splitting
(American Chemical Society, 2016)
We report the discovery of Fe_2P-type TiO_2-based photocatalysts, TiZr_2O_6 and TiHf_2O_6, through first-principle calculations. Appearing as the solid solutions of TiO_2 and Zr(Hf)O_2 at 150 GPa, Ti (Zr/Hf)_2O_6 unit cells ...
The relation of mechanical properties and local structures in bulk Mg54 (Cu1? xAgx) 35Y11 metallic glasses: Ab initio molecular dynamics simulations
Understanding the correlation of deformation and local structures in bulk metal glasses (BMGs) is essential for the developing new types of amorphous alloys and their engineering applications. We investigate the relation ...