Dynamic stability of Fe under high pressure

KG Garminchev and H Chamati, 18TH INTERNATIONAL SCHOOL ON CONDENSED MATTER PHYSICS: CHALLENGES OF NANOSCALE SCIENCE: THEORY, MATERIALS, APPLICATIONS, 558, 012013 (2014).

DOI: 10.1088/1742-6596/558/1/012013

We study the dynamic stability of bcc iron at both high pressure and temperature via Molecular Dynamics in conjunction with three different interatomic potentials constructed within the embedded-atom method. We computed the phonon dispersions, the phonon density of states, as well as the radial distribution functions. It is found that these quantities exhibit different behaviours depending on the potential used. Furthermore it is revealed that the simulated sample remains dynamically stable over a wide range of temperature and pressure for all potentials.

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