Based on Newton’s law F=m*d2r/dt2, MD-Simulations solve this equation numerically for the coupled system of N atoms. Here, the force is given by the derivative of the potential energy. We use this method mainly for structural relaxation of nanoparticle models. This helps on the one hand for a better understanding of the local atomic configuration, and gives on the other hand the possibility to use the structural relaxed particles for further HRTEM contrast simulations.
Metastable and Nanostructured Materials