A new reactive force field to describe proton diffusion within the solid oxide fuel cell material BaZrO(3) has been derived. Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO(3) have been determined. Reactivity is then incorporated through the use of the empirical valence bon...

The specific heat due to line nodes in the superconducting gap of YBa2Cu3O7 has been blurred up to now by magnetic terms of extrinsic origin, even for high quality crystals. We report the specific heat of a new single crystal grown in a non-corrosive BaZrO3 crucible, for which paramagnetic terms are reduced to ≈ 0.006% spin-1/2 per Cu atom. The contribution of line nodes shows up directly in th...

High-k gate dielectrics are used to suppress excessive transistor gate leakage and power consumption could speed up the introduction of metal gates in complementary metal oxide semiconductor (CMOS) transistors. Many new oxides are being evaluated as gate dielectrics, such as Al2O3, Y2O3, La2O3, Gd2O3, HfO2, ZrO2, and TiO2, BaZrO3, ZrSiO4 and HfSiO4. Ru, RuO2 and SrRuO3 gate electrodes grown on ...

We report the epitaxial growth and superconducting properties of Y2O3-added YBa2Cu3Ox (YBCO) films grown on SrTiO3-buffered MgO substrates by pulsed-laser deposition using surface-modified YBCO targets. Areas of Y2O3 sectors on the YBCO target were increased to 5.44% and 9.22% of the total YBCO pellet in order to find a correlation between the Y2O3 content, morphology, and the pinning propertie...

We carried out quantum mechanical calculations (Perdew-Becke-Ernzerhof flavor of density functional theory) on 12.5% Y-doped BaZrO(3) (BYZ) periodic structures to obtain energy barriers for intraoctahedral and interoctahedral proton transfers. We find activation energy (E(a)) values of 0.48 and 0.49 eV for the intraoctahedral proton transfers on O-O edges (2.58 and 2.59 A) of ZrO(6) and YO(6) o...

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