Solving a problem with a single parameter: A smooth bcc to fcc phase transition for metallic lithium
Materials Science
2022-12-05 v2
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.
Keywords
Cite
@article{arxiv.2211.06317,
title = {Solving a problem with a single parameter: A smooth bcc to fcc phase transition for metallic lithium},
author = {Paul Jerabek and Anthony Burrows and Peter Schwerdtfeger},
journal= {arXiv preprint arXiv:2211.06317},
year = {2022}
}
Comments
8 pages, 6 figures