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1 Bulk Simulations in a HCP lattice 1.1 Introduction
 

Summary: 1 Bulk Simulations in a HCP lattice
1.1 Introduction
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
1 dL
L dT
=
will rise slightly with temperature and will have the same order of magnitude like the

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collections: Physics