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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… Click to show full 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.
Keywords:
bcc;
fcc phase;
bcc fcc;
phase;
metallic lithium
Journal Title: Chemical communications
Year Published: 2022
Link to full text (if available)
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Journal Title: Chemical communications
Year Published: 2022
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!