A new embedded-atom method approach based on the pth moment approximation.

Area of Science:

• Materials Science
• Computational Physics
• Condensed Matter Physics

Background:

• Atomistic simulations are vital in science and engineering.
• Developing accurate and efficient interatomic potentials is a key challenge.
• Existing potential models often require numerous fitting parameters, limiting physical interpretability.

Purpose of the Study:

• To propose a novel Embedded-Atom Method (EAM) potential model.
• To reduce the number of fitting parameters (FPs) while maintaining or improving accuracy.
• To enhance the physical reasonableness and transferability of interatomic potentials.

Main Methods:

• Developed a new many-body term for EAM potentials based on pth moment approximation to tight-binding theory.
• Incorporated an energy modification term using pairwise interactions evaluated via an analytic-numerical scheme.
• Constructed and compared three aluminum EAM potentials with a standard model.

Main Results:

• The new EAM potential for aluminum demonstrated fewer fitting parameters and a smaller cutoff distance without sacrificing precision.
• Identified a relationship between a key EAM empirical parameter and the effective order of moments of the local density of states.
• The proposed model simplifies parameterization by making some physical quantities uniquely dependent on the reference database.

Conclusions:

• The novel EAM potential offers a more physically grounded and efficient approach to interatomic potential development.
• The findings suggest avenues for further improving EAM potential accuracy through refined approximations to tight-binding theory.
• This work contributes to the faster generation of high-quality interatomic potentials for large-scale simulations.