Constructing the pair interaction potentials of iron atoms with other metals

Laser light absorption of high-temperature metal surfaces

“…At further thermal expansion above the melting temperature, the resistance to expansion decreases. The trough of the Lennard-Jones potential is lower at higher temperatures [ 34 ]. Above boiling temperature, even a collapse of the system would be energetically possible.…”

“…Refs. [ 8 , 34 ]) was applied, including additional consideration of long-range retractive Coulomb forces between the atoms to consider the complex metallic structure [ 35 ]. The starting points of the 10 × 10 × 10 atoms lattice is the arrangement at atom distances based on the actual temperature for the whole lattice considering a linear coefficient of thermal expansion.…”

Molecular Dynamics Simulation of Carbon Effect on the Thermal Physical Properties of the Molten Iron

“…The L-J potential parameters between carbon atoms given by Stuart et al 20) are σ = 3.40 Å, ε = 0.00284 eV. The parameters of the L-J potential function between iron atoms suggested by Filippova et al 22) are σ = 2.2674 Å, ε = 0.70641 eV. According to the combining rules the L-J potential function interaction between Fe-C atoms is calculated as: The physical model of molten iron with carbon is constructed on the basis of pure iron model, which was used in our previous work.…”

Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties

“…Innumerous works have employed force fields that are not a natural choice for the class of materials they study. Filippova et al [ 15 ] performed parametrizations using the Lennard-Jones interatomic interaction model for determining pair interactions between iron atoms and other metals, instead of using EAM or MEAM. Pratt et al [ 7 ] performed nanoindentation MD simulations using different force field types and showed how force fields that would not be a natural choice for FCC aluminum could be applicable for it.…”