Nearsightedness of Crystalline Materials and Intergranular Embrittlement

TL;DR

This paper introduces a methodology to define atomic neighborhoods in crystalline materials based on charge density topology, linking nearsightedness to intergranular embrittlement and suggesting broader implications for material behavior.

Contribution

It proposes a charge density topology-based approach to identify atomic neighborhoods and demonstrates its application in modeling impurity-induced embrittlement in copper.

Findings

Embrittlement results from impurity-enhanced nearsightedness.

Charge density topology effectively defines meaningful atomic neighborhoods.

Nearsightedness influences diverse phenomena like energy focusing and enzyme kinetics.

Abstract

Our quest to design materials often envisions as a first step the conceptual decomposition of a material into meaningful atomic scale neighborhoods. The performance of the monolithic material is then seen to arise from the combined properties of these much simpler regions. It is the nearsightedness of electronic matter (NEM) principle that provides the rigorous justification for this "divide and conquer" approach. NEM asserts that a material property may be significantly affected by a perturbation, no matter how large, only over a neighborhood of size $R$. Though NEM posits the existence of meaningful atomic scale neighborhoods, for the most part these regions are identified empirically. In this paper we propose a methodology to divide real materials into meaningful neighborhoods determined by the topology of the charge density. We generalize this approach by applying the same to determine neighborhoods representative of elemental crystalline materials and then use these neighborhoods to model the embrittling effects of bismuth atoms segregated to copper grain boundaries. We show that embrittlement is the result of impurity atom-induced enhancements of copper nearsightedness. We further suggest that just as nearsightedness plays an overlooked role mediating embrittlement, it may also be an important factor affecting a broad range of unresolved problems as apparently diverse as energy focussing phenomena and enzyme kinetics.