Migration Energy Analysis using NEB Method

Introduction

The migration energy analysis determines the energy barrier for atom movement (e.g., dopants or vacancies) within a crystal structure. This is critical for understanding defect diffusion, stability, and thermodynamic properties in materials.

The Nudged Elastic Band (NEB) method is a widely used technique to calculate the migration pathway and the corresponding energy barrier between two stable configurations of a defect.

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NEB Method Overview

The NEB method involves creating a series of "images" (intermediate structures) between the initial and final states of an atom's migration path. The energy profile along this path is calculated to identify the migration barrier.

The total energy along the pathway is optimized using elastic forces to ensure the images follow the minimum energy path.