Molecular Simulation of the Nucleation and Growth of Pd-Ni Nanoparticles

Using molecular simulation methods, we determine the microscopic mechanisms underlying crystal nucleation and growth (up to crystallites of a 2.5nm radius) in various Pd-Ni alloys under ambient pressure. Our results show that the structure of the critical nucleus strongly depends on the composition. Simulations of the growth of critical nuclei into large post-critical nuclei show that these trends also govern crystal growth of Pd-Ni.