Simple metal and binary alloy phases based on the hcp structure: electronic origin of distortions and superlattices

TL;DR

This paper investigates the electronic origins of distortions and superlattices in simple metal and binary alloy phases based on hcp structures, using Fermi sphere-Brillouin zone interactions to explain phase stability.

Contribution

It introduces a model analyzing electron contributions to phase stability in hcp-based structures, linking electronic structure to observed distortions and superlattices.

Findings

Electron energy significantly influences phase stability.

Fermi sphere-Brillouin zone interactions explain structural distortions.

Model applicable to high-pressure phases in alkali metals.

Abstract

Crystal structures of simple metals and binary alloy phases based on the close-packed hexagonal structure are analyzed within the model of Fermi sphere-Brillouin zone interactions to understand distortions and superlattices. Examination of the Brillouin-Jones configuration in relation to the nearly-free electron Fermi sphere for several representative phases reveals significance of the electron energy contribution to the phase stability. This approach may be useful for understanding high pressure structures recently found in compressed simple alkali and alkali-earth metals.