Analytic Force Field for Clusters and Nanoparticles of Aluminum and Its Hydride

An analytic potential energy function is developed for simulating clusters and nanoparticles of aluminum and its hydride. An embedded-atom method is used which modulates the background electron density as a function of the number of nearest-neighbor atoms. The method is parametrized and tested using an extensive training set computed from ïrst-principle density-functional theory. The potential energy function is found to be reliable for clusters of arbitrary size, shape, and composition ratio. The force ïeld obtained from the analytic potential energy function is computationally efficient and well suited for simulating large systems of aluminum and aluminum hydride particles. A proposed molecular dynamics simulation related to hydrogen-storage technologies for onboard automotive applications is briefly discussed.