Thermal and structural properties of iron at high pressure by molecular dynamics

TL;DR

This study uses molecular dynamics simulations to explore the thermal, mechanical, and structural properties of body-centered cubic iron under high pressure and temperature, including potential phase transitions to hexagonal close-packed structure.

Contribution

It provides detailed molecular dynamics analysis of iron's properties at high pressure, highlighting potential phase transition pathways based on different interatomic potentials.

Findings

Thermal and transport properties of iron are characterized at various pressures and temperatures.

Structural analysis suggests possible transition to hexagonal close-packed phase under high pressure.

Properties depend on the type of interatomic potential used in simulations.

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.

Full text

Thermal and structural properties of iron at high pressure by molecular dynamics

Kostadin G Gaminchev***gaminchev@issp.bas.bg

Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chauss$\acute{e}$e blvd., 1784 Sofia, Bulgaria