Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures.

Area of Science:

• Materials Science
• Computational Materials Science
• Condensed Matter Physics

Background:

• Accurate interatomic potentials are crucial for molecular dynamics (MD) simulations of materials.
• Existing potentials may not adequately describe the complex behavior of aluminum oxide (Al2O3) and its interfaces with aluminum (Al).

Purpose of the Study:

• To develop and validate a new empirical, variable charge potential for Al2O3 within the charge optimized many-body (COMB) framework.
• To assess the potential's ability to model fundamental properties and heterogeneous material systems involving Al and Al2O3.

Main Methods:

• Development of a new empirical, variable charge potential for Al2O3 based on the COMB framework.
• Validation of the potential against experimental data and first-principles calculations for properties like cohesive energy, elastic constants, and surface energies.
• Application of the potential in classical molecular dynamics (MD) simulations to study interfaces, nanowires, and defective structures.

Main Results:

• The developed COMB potential accurately reproduces fundamental physical properties of α-Al2O3.
• MD simulations using the new potential successfully predict properties of the Al-Al2O3 interface and various nanowire systems (Al, Al2O3, Al2O3-covered Al, defective Al2O3).
• The potential demonstrates suitability for modeling heterogeneous material systems containing Al and Al2O3.

Conclusions:

• The new variable charge COMB potential is a robust tool for simulating Al2O3-based materials and their interfaces.
• The potential's parameters can be integrated with existing COMB3 parameters, enabling simulations of diverse heterogeneous material systems.
• This development facilitates advanced computational studies of complex materials relevant to various engineering applications.