Effective potentials for 6-coordinated Boron: a structural approach

TL;DR

This paper develops effective potentials for 6-coordinated Boron based on ab-initio data, accurately modeling its structures and environments, and providing insights into its atomic interactions.

Contribution

It introduces a novel angle- and asymmetry-dependent potential for 6-coordinated Boron, derived from extensive ab-initio calculations, improving structural modeling accuracy.

Findings

Effective potentials describe 6-coordinated Boron with 0.1 eV/atom error.

The potentials favor environments observed in real Boron.

The approach captures key structural features of Boron phases.

Abstract

We have built an ab-initio LDA energy database with over 60 hypothetical extended structures of pure Boron, in each of which the coordination environment of each atom is equivalent. Focusing on eleven 6-coordinated structures, which are most relevant to the observed Boron phases, we deduce a nearest-neighbor-only 2-body interaction, refined by potentials that depend on angles and asymmetry within the local atomic environment. The resulting effective potentials describe the 6-coordinated structures with an average error of 0.1 eV/atom, and favor the environment most often seen in real Boron.