Summary: 1 Bulk Simulations in a HCP lattice
This project is a continuation of two previous projects that studied the mechanism of
melting in a FCC and BCC lattice. The current project studies the melting process in a
HCP lattice which is different than the previous two in some aspects.
The method in which is employed in this study is molecular dynamics, this demands a
search for a stable potential which can describe good physical behavior and results
compared with experimental results and physical behavior. A potential was found for
magnesium which has a HCP structure at no external press, the potential was
constructed especially for temperatures close to the melting temperature. The
potential is part of a family potential called an embedded atom potential, the potential
has two parts, one is a pair potential like a Lennard Jones potential and the second is
an embedded atom function. The latter holds the effective potential that an atom feels
as a result from its surroundings.
The first step in a melting simulation is to test the potential, it was chosen to check the
thermal expansion and the elastic constants. It is expected that the thermal expansion
will rise slightly with temperature and will have the same order of magnitude like the