Thermodynamic properties of the actinide metals Th and U

A first-principles study

Li Li, Yi Wang

Research output: Contribution to journalArticle

35 Citations (Scopus)

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
StatePublished - Jan 1 2001

Fingerprint

Actinoid Series Elements
Actinides
Equations of state
Hugoniot equation of state
Thermodynamic properties
thermodynamic properties
heavy metals
Metals
metals
Heavy metals
Electronic structure
equations of state
Thermodynamics
electronic structure
thermodynamics
Temperature
temperature

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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Thermodynamic properties of the actinide metals Th and U : A first-principles study. / Li, Li; Wang, Yi.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 63, No. 24, 245108, 01.01.2001, p. 2451081-2451089.

Research output: Contribution to journalArticle

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