Abstract: Interatomic potentials for pure Y and the V-Pd-Y ternary system have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism, with a purpose of investigating the interdiffusion mechanism and the role of yttrium in the palladium-coated vanadium-based hydrogen separation membranes. The potentials can describe various fundamental physical properties of pure Y (the bulk, defect and thermal properties) and the alloy behaviors (structural, thermodynamic and defect properties of solid solutions and compounds) of constituent systems in reasonable agreement with experimental data or first-principles calculations.

Abstract: Interatomic potentials for pure Ca and Mg-X (X=Y,Sn,Ca) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials can describe various fundamental physical properties of pure Ca (bulk, defect and thermal properties) and the alloy behavior (structural, thermodynamic and defect properties of solid solutions and compounds) of binary systems in reasonable agreement with experimental data or first-principles and other calculations. The applicability of the developed potentials to atomistic investigations of the deformation behavior of Mg and its alloys is discussed together with some challenging points that need further attention.

Abstract: Though a number of atomistic-model studies of yttria-stabilized zirconia (YSZ) have been reported to elucidate its properties, most of them have employed simple pairwise potential functions to express interactions between atoms, which limits the transferability of the models. We have developed a Tangney-Scandolo dipole model potential for YSZ. Energy, stress and forces on atoms calculated by the ab initio (first-principles) density functional theory are provided as reference data for potential fitting. The developed potential successfully reproduces cubic-tetragonal phase transition at a range of yttria concentration relevant with SOFC application. The potential can well reproduce the barrier energy of oxygen vacancy migration. Molecular dynamics simulations of oxygen diffusion in bulk and at grain boundaries are demonstrated.

Abstract: Interatomic potentials for pure Y and the V-Pd-Y ternary system have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism, with a purpose of investigating the interdiffusion mechanism and the role of yttrium in the palladium-coated vanadium-based hydrogen separation membranes. The potentials can describe various fundamental physical properties of pure Y (the bulk, defect and thermal properties) and the alloy behaviors (structural, thermodynamic and defect properties of solid solutions and compounds) of constituent systems in reasonable agreement with experimental data or first-principles calculations.