Dynamic stability of Fe under high pressure

18th International School on Condensed Matter Physics: "Challenges of Nanoscale Science: Theory, Materials, Applications"

Gaminchev, K.G.^1 ; Chamati, H.^1

Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chaussee, Sofia

1784, Bulgaria^1

关键词: Embedded-atom method;    High pressure;    High-pressure and temperatures;    Interatomic potential;    Phonon density of state;    Phonon dispersions;    Radial distribution functions;    Temperature and pressures;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/558/1/012013/pdf
DOI  :  10.1088/1742-6596/558/1/012013

来源: IOP

【 摘 要 】

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.