Thermodynamic properties of the actinide metals Th and U: A first-principles study

Li Li, Yi Wang

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

Abstract

Utilizing a combination of first-principles electronic structure calculation and the recently developed meanfield potential approach, we have calculated the static 300 K equation-of-state, the dynamic Hugoniot equation-of-state, and the major thermodynamic properties along the principal Hugoniot for actinide metals Th and U. We demonstrate that the modern first-principles technique can describe most of the thermodynamic quantities within the experimental error bars even for the two heaviest 5f metals at pressures up to 1000 GPa and temperatures up to ∼74 000 K for Th and ∼42 000 K for U.

Original languageEnglish (US)
Article number245108
Pages (from-to)2451081-2451089
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume63
Issue number24
DOIs
StatePublished - Jan 1 2001

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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