Embedded atom method interatomic potentials fitted upon density functional theory calculations for the simulation of binary Pt-Ni nanoparticles

Embedded Atom Method (EAM) potentials have been fitted for the atomistic simulation of small, 2– 5 nm, binary, PtANi, nanoparticles completely from Density Functional Theory (DFT) total energy calculations. The overall quality of the DFT calculations and the final potential is obtained through the independent calculation of an array of properties of the pure metals and the stable alloys, which are normally used for the fitting of interatomic potentials. The ability of the fitted potentials to simulate nanostructures is evaluated by the reproduction of binary nanoslabs with thickness 1 nm, and nanoparticles in the extreme case of the smallest icosahedrons possible, with diameter 0.6 nm. The used approach requires high quality of convergence but otherwise low cost DFT as it is based on static total energy calculations. It also provides objective criteria for the evaluation of the fitted potentials during fitting and has been implemented with the open source code GUL