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

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.

Automated summary

This study uses density functional calculations to investigate the phase transition of metallic lithium and finds that the bcc phase and fcc phase are nearly energetically degenerate, with a small activation barrier. At high temperatures, the bcc phase becomes dominant, consistent with Landau theory. This resolves the long-standing controversy about the two phases of lithium.