Solving a problem with a single parameter: a smooth bcc to fcc phase transition for metallic lithium

Chem Commun (Camb). 2022 Dec 1;58(96):13369-13372. doi: 10.1039/d2cc04928g.

Abstract

Density functional calculations for metallic lithium along a cuboidal bcc-to-fcc transformation path demonstrate that the bcc phase is quasi-degenerate with the fcc phase with a very small activiation barrier of 0.1 kJ mol-1, but becomes the dominant phase at higher temperatures in accordance with Landau theory. This resolves the long-standing controversy about the two phases for lithium.