Title: Thermal and structural properties of iron at high pressure by molecular dynamics,
Abstract: We investigate the basic thermal, mechanical and structural properties of
body centred cubic iron ($\alpha$-Fe) at several temperatures and positive
loading by means of Molecular Dynamics simulations in conjunction with the
embedded-atom method potential and its modified counterpart one. Computations
of its thermal properties like average energy and density of atoms, transport
sound velocities at finite temperatures and pressures are detailed studied as
well. Moreover, there are suggestions to obtain hexagonal close- packed
structure ($\varepsilon$-phase) of this metal under positive loading. To
demonstrate that, one can increase sufficiently the pressure of simulated
system at several temperature's ranges; these structural changes depend only on
potential type used. The ensuring structures are studied via the pair radial
distribution functions (PRDF) and precise common- neighbour analysis method
(CNA) as well.