Novel vaporization mechanisms for NaF and CaF₂ nano-crystallites in vacue

Abstract

We present the results of molecular dynamics simulations using a new molecular dynamics code, Penicillin. These include studies of CaF₂ and NaF clusters in vacuo; where experimental data exists, the model compares favourably. The NaF clusters show a novel mechanism for vaporization. Particular attention is paid to energy conservation through the use of variable time steps and a Gear fifth-order predictor—corrector algorithm. This makes the code particularly suitable for high-temperature simulations.