2017/02/16 by Kostadin G. Gaminchev, Gaminchev, Kostadin G.
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1702.04909
This paper has been withdrawn by the author. Subsequent simulations have revealed that the hcp structures observed are not stable at high pressures. As a result, the computed elastic, phonon and transport properties do not reproduce the experimental behaviour
arxiv created 2026/07/31 · arxiv updated 2026/08/03
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron (α-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 (ε-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.