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

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 activation barrier of 0.1~kJ/mol, 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.

arXiv comment8 pages, 6 figures

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Cited by in corpus (2)

• Alkali-metal vibrations in bcc, fcc, hcp, and 9R structures: Implications for the energetics of Li and Na martensitic phases
• Neural Canonical Transformations for Quantum Anharmonic Solids of Lithium