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Solving a problem with a single parameter: a smooth bcc to fcc phase transition for metallic lithium
Paul Jerabek1, Antony Burrows2, Peter Schwerdtfeger2
1Institute of Hydrogen Technology, Helmholtz-Zentrum Hereon, Max-Planck-Str. 1, 21502, Geesthacht, Germany. paul.jerabek@hereon.de.
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 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.
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