Investigation of Si using Hyperdynamics
We are investigating Si using a method that significantly
accelerates molecular dynamics simulations. For example, growth of Si
is governed by infrequent transitions of atoms between sites which
make it impossible to study it with conventional molecular dynamics
based on first principles. Using empirical potentials it is possible
to accelerate these types of molecular dynamics simulations by several
orders of magnitude. Transitions of atoms therefore occur at a higher
rate, although the transitions will still be fully described by first
principles. The acceleration will not influence the transition
rates. No prior knowledge of the transition states is necessary to
apply this method. On the contrary, it should be possible to calculate
the transition states using this new molecular dynamics scheme.
Here is a moviesequence of a single Si atom moving into a vacancy:
