DENSITY-FUNCTIONAL STUDY OF Zr-BASED ACTINIDE ALLOYS: 2. U-Pu-Zr SYSTEM

Landa, A; Soderlind, P; Turchi, P; Vitos, L; Ruban, A

doi:10.1016/j.jnucmat.2009.05.014

Title: DENSITY-FUNCTIONAL STUDY OF Zr-BASED ACTINIDE ALLOYS: 2. U-Pu-Zr SYSTEM

Journal Article · Mon Feb 09 00:00:00 EST 2009 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2009.05.014· OSTI ID:966231

Landa, A; Soderlind, P; Turchi, P; Vitos, L; Ruban, A

Density-functional theory, previously used to describe phase equilibria in the U-Zr alloys [1], is applied to study ground state properties of the bcc U-Pu-Zr solid solutions. Calculated heats of formation of the Pu-U and Pu-Zr alloys are in a good agreement with CALPHAD assessments. We found that account for spin-orbit coupling is important for successful description of Pu-containing alloys.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 966231

Report Number(s):: LLNL-JRNL-410491; JNUMAM; TRN: US200921%%329

Journal Information:: Journal of Nuclear Materials, Vol. 393, Issue 1; ISSN 0022-3115

Country of Publication:: United States

Language:: English

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Title: DENSITY-FUNCTIONAL STUDY OF Zr-BASED ACTINIDE ALLOYS: 2. U-Pu-Zr SYSTEM

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