Alternative long-ranged charge optimized many-body potential for aluminium

Area of Science:

• Materials Science
• Computational Physics
• Condensed Matter Physics

Background:

• Accurate interatomic potentials are crucial for simulating material properties.
• Existing COMB3 potentials may have limitations in describing aluminum's behavior under various conditions.

Purpose of the Study:

• To develop a new COMB3 potential for aluminum with improved long-range interactions.
• To ensure the potential's transferability across different phases and defect structures.
• To validate the potential's performance in diverse mechanical and surface processes.

Main Methods:

• Development of a new COMB3 potential by fitting equilibrium lattice properties.
• Testing the potential against established EAM and existing COMB3 potentials.
• Simulating systems with strong deformations, trigonal strain, and planar stacking faults.
• Investigating surface processes including adsorption and diffusion.

Main Results:

• The new COMB3 potential accurately reproduces equilibrium lattice properties.
• The potential demonstrates comparable performance to EAM for systems under strain and with defects.
• Extended cutoff regions are necessary for accurate simulations.
• The potential successfully models aluminum surface adsorption and diffusion.

Conclusions:

• The developed COMB3 potential offers improved accuracy for aluminum simulations.
• The potential is transferable to various phases, defects, and surface phenomena.
• This work highlights the importance of long-range interactions and cutoff methods in interatomic potentials.