Point defects in BCC crystals: Structures, transition kinetics, and melting implications.
01 January 1984
Many elements (for example the alkali metals), exhibit a body- centered cubic crystalline form. In order to attain understanding of the melting process for these substances and of the liquid structure thereby produced, a series of molecular dynamics computer simulations has been carried out. These calculations are based on a simple central pair potential which is known to have the bcc lattice as its most stable structure. For all of the dynamical calculations, trajectories were mapped onto nearby potential energy minima for the system as a whole in order to monitor the structural transitions that were taking place.