TITLE
MOLECULAR DYNAMICS SIMULATION STUDY OF STATIC AND DYNAMIC PROPERTIES OF LIQUID Fe UNDER HIGH PRESSURE
AUTHOR(S)
Cem Canan1, Murat Celtek2, Unal Domekeli3
ABSTRACT
As is known, the core of our Earth is largely composed of iron (Fe). This core consists of an inner solid Fe core and an outer liquid Fe core under high temperature and pressure. It is very difficult to experimentally determine the physical properties of liquid Fe under these thermodynamic conditions. Therefore, atomic simulations are a good alternative to understand the behavior of the liquid core. In this study, we investigated the static and dynamic properties of liquid Fe under high pressure and high temperature using the classical molecular dynamics (MD) simulation method. In MD simulations, many-body tight-binding (TB) potentials were used to describe the interatomic interactions. Liquid Fe at 3000 K above the melting point was simulated under ten different thermodynamic conditions starting from ambient pressure to 90 GPa. Static and dynamic properties such as density, pair distribution function, self-diffusion coefficient and shear-viscosity were analyzed depending on the pressure. The results obtained from the MD simulation are in good agreement with the available experimental results.
DOI
http://www.doi.org/10.70456/KNBR3391
DOWNLOAD
https://unitechsp.tugab.bg/images/2024/12-CPE/s19_p43_v3.pdf
How to cite this article:
Cem Canan1, Murat Celtek2, Unal Domekeli3, MOLECULAR DYNAMICS SIMULATION STUDY OF STATIC AND DYNAMIC PROPERTIES OF LIQUID Fe UNDER HIGH PRESSURE, UNITECH – SELECTED PAPERS - 2024