Calculation update! The crystal structure tables have been updated as they now use the current Materials Project (mp-) reference structures, and calculations that previously threw errors were re-ran after a minor bug fix.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: W.-S. Ko, and B.-J. Lee (2013), "Modified embedded-atom method interatomic potentials for pure Y and the V-Pd-Y ternary system", Modelling and Simulation in Materials Science and Engineering, 21(8), 085008. DOI: 10.1088/0965-0393/21/8/085008.
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.