A Cumulative Approach to Common Neighborhood Analysis for Crystalline Structure Characterization in Atomistic Simulations

Abstract

Crystalline characterization poses a challenge when atomic deformation and phase transformation are occurring in an atomic simulation. Surface features are also of great importance to discern bulk features from surface properties and surface science. Embedded atomic features are conventionally characterized by high value parameters to distinguish them from perfect crystalline phase to extract crack tips, dislocations, surfaces and other crystalline features. Common neighborhood analysis has been presented as an adjusted method to characterize those features with enhanced formulation to the current framework to characterize non-monoatomic interactions. The present work introduces a novel approach to characterize crystalline structures by means of cumulative common neighborhood parameterization (CCNP) for arbitrary structures. The method is compared with centrosymmetry parameter CSP and common neighborhood parameter CNA. The results showed a better performance in discerning surface and bulk features with a high visible range between bulk, surface and other atoms. The method was also extended to characterize a complex P42/mnm space group, non-monoatomic crystal with no common first nearest neighbors.