Unified chemical theory of structure and bonding in elemental metals

TL;DR

This paper introduces a simple, unified theory based on high-throughput calculations that explains the structural diversity and phase transitions in elemental metals, emphasizing the role of chemical interactions and electron localization.

Contribution

It presents a novel, unified theoretical framework that explains the stability of various metallic structures and phase transitions through chemical interactions and electron localization.

Findings

Broadened understanding of metallic bonding

Explains stability of simple and complex structures

Highlights role of electron localization

Abstract

Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex structures, including open and low-symmetry phases not expected from conventional free-electron based theories of metals. First-principles calculations have been able to reproduce many observed structures and transitions, but a unified, predictive theory of bonding that underlies this behavior is not yet in hand. We propose a remarkably simple theory based on large-scale high-throughput calculations of the elements over a broad range of thermodynamic conditions. The results broaden the conventional concept of metallic bonding with a new perspective that both explains the stability of different simple structures as well as lower symmetry phases arising from electron localization at interstitial sites in these structures. The success of this simple framework reveals the important role of chemical interactions in governing the structures and electronic properties of simple metals.