skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Thermodynamic, Kinetic, and Physical Properties of Nb-U (Niobium-Uranium)

Abstract

Based on an improved coupling between ab initio energetics output, phenomenological thermodynamics based on the CALPHAD (CALculation of Phase Diagrams) approach, and the use of the Thermo-Calc software, together with experimental data (whenever available), a thermodynamic assessment of the Nb-U alloy system was carried out. We made use of the full array of modern electronic-structure techniques based on density functional theory, including ab initio fully relativistic full-potential linear-muffin orbital method (FR-FP-LMTO), methods, the Scalar Relativistic Korringa-Kohn-Rostoker Atomic-Sphere Approximation (SR-KKR-ASA), and the fully relativistic or scalar relativistic Exact muffin-orbital (SR- or FR-EMTO) method, both based on the Green function formalism that has the advantage of being able to treat chemically random configuration (i.e., solid solution) with the so-called coherent potential approximation (CPA). All electronic structure calculations were performed within the Generalized Gradient Approximation (GGA) for the treatment of electron correlations. The results from this technology serve as input for CALPHAD assessment of phase diagrams

Authors:
 [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1459121
Report Number(s):
LLNL-TR-752281
937482
DOE Contract Number:  
AC52-07NA27344
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Turchi, Patrice E. A.. Thermodynamic, Kinetic, and Physical Properties of Nb-U (Niobium-Uranium). United States: N. p., 2018. Web. doi:10.2172/1459121.
Turchi, Patrice E. A.. Thermodynamic, Kinetic, and Physical Properties of Nb-U (Niobium-Uranium). United States. doi:10.2172/1459121.
Turchi, Patrice E. A.. Thu . "Thermodynamic, Kinetic, and Physical Properties of Nb-U (Niobium-Uranium)". United States. doi:10.2172/1459121. https://www.osti.gov/servlets/purl/1459121.
@article{osti_1459121,
title = {Thermodynamic, Kinetic, and Physical Properties of Nb-U (Niobium-Uranium)},
author = {Turchi, Patrice E. A.},
abstractNote = {Based on an improved coupling between ab initio energetics output, phenomenological thermodynamics based on the CALPHAD (CALculation of Phase Diagrams) approach, and the use of the Thermo-Calc software, together with experimental data (whenever available), a thermodynamic assessment of the Nb-U alloy system was carried out. We made use of the full array of modern electronic-structure techniques based on density functional theory, including ab initio fully relativistic full-potential linear-muffin orbital method (FR-FP-LMTO), methods, the Scalar Relativistic Korringa-Kohn-Rostoker Atomic-Sphere Approximation (SR-KKR-ASA), and the fully relativistic or scalar relativistic Exact muffin-orbital (SR- or FR-EMTO) method, both based on the Green function formalism that has the advantage of being able to treat chemically random configuration (i.e., solid solution) with the so-called coherent potential approximation (CPA). All electronic structure calculations were performed within the Generalized Gradient Approximation (GGA) for the treatment of electron correlations. The results from this technology serve as input for CALPHAD assessment of phase diagrams},
doi = {10.2172/1459121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 17 00:00:00 EDT 2018},
month = {Thu May 17 00:00:00 EDT 2018}
}

Technical Report:

Save / Share: