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.