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.

8 pages, 6 figures

References in corpus (3)

• Lattice distortion and atomic displacements during the fcc/bcc martensitic transformation
• High pressure superconducting phase diagram of 6Li: anomalous isotope effects in dense lithium
• Structural and vibrational properties of lithium under ambient conditions within density functional theory