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arXiv · 2211.06317

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

Paul Jerabek·Anthony Burrows·Peter Schwerdtfeger
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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.

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Paul Jerabek, Anthony Burrows, Peter Schwerdtfeger. 2022-11-11. Solving a problem with a single parameter: A smooth bcc to fcc phase transition for metallic lithium. https://doi.org/10.1039/d2cc04928g

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