title: Ab initio molecular dynamics with a classical pressure reservoir: simulation of pressure-induced amorphization in a Si35H36 cluster
abstract: We present a new constant-pressure ab initio molecular dynamics method suitable for studying, e.g., pressure-induced structural transformations in finite nonperiodic systems such as clusters. We immerse an ab initio treated cluster into a model classical liquid, described by a soft-sphere potential, which acts as a pressure reservoir. The pressure is varied by tuning the parameter of the liquid potential. We apply the method to a Si35H36 cluster, which undergoes a pressure-induced amorphization at approximately 35 GPa, and remains in a disordered state even upon pressure release.
authors.affiliation: Max-Planck-Institut fur Festkorperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
authors.initials: R
authors.lastname: Martonak
authors.initials: C
authors.lastname: Molteni
authors.initials: M
authors.lastname: Parrinello