Strain analysis based on EAM and applications on surface, vacancy, and boundary of Al

TL;DR

This paper introduces a novel analytical method using the Embedding Atom Method (EAM) to analyze atomic strain around defects in aluminum, enabling detailed stress analysis at the atomic level.

Contribution

It presents a new approach based on the EAM potential to quantify atomic strain, particularly around structural defects like surfaces, vacancies, and boundaries in aluminum.

Findings

The ratio R between repulsive and binding terms effectively measures atomic strain.

Application of the method to pure Al surfaces, vacancies, and boundaries demonstrates its utility.

Potential parameters can be accurately determined for strain calculations.

Abstract

Stress or strain analysis for each atom around structural defects in a crystal is difficult. We propose a new analytical approach based on the eminent Embedding Atom Method(EAM) potential. We observe that the ratio $R$ between the repulsive and binding terms of the EAM is a definite measure for calculating the strain field of a single atom subject to an irregular coordination number. The determination of adequate potential parameters and their application to the calculation of the properties of surface, vacancy, and boundary of pure Al are shown.