Neighborhoods and Functionality in Metals

TL;DR

This paper introduces a novel energy-based method to identify functional neighborhoods in metallic materials, enabling the application of chemical concepts to metals for better understanding of their properties.

Contribution

It proposes a new methodology to recover functional groups in metals by analyzing energy evolution, bridging chemistry concepts with metallic structure analysis.

Findings

Neighborhood size is approximately 2-3 atomic diameters across structures.

The approach applies to crystalline materials, defects, and dislocations.

Neighborhoods can be universally characterized in metals.

Abstract

The fundamental construct of organic chemistry involves understanding molecular behavior through functional groups. Much of computational chemistry focuses on this very principle, but metallic materials are rarely analyzed using these techniques owing to the assumption that they are delocalized and do not possess inherent functionality. In this paper, we propose a methodology that recovers functional groups in metallic materials from an energy perspective. We characterize neighborhoods associated with functional groups in metals by observing the evolution of Bader energy of the central cluster as a function of cluster size. This approach can be used to conceptually decompose metallic structure into meaningful chemical neighborhoods allowing for localization of energy-dependent properties. The generalizability of this approach is assessed by determining neighborhoods for crystalline materials of different structure types, and significant structural defects such as grain boundaries and dislocations. In all cases, we observe that the neighborhood size may be universal - around 2-3 atomic diameters. In its practical sense, this approach opens the door to the application of chemical concepts, e.g., orbital methods, to investigate a broad range of metallurgical phenomena, one neighborhood at a time