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Atomistic Ordering in Body Centered Cubic Uranium-Zirconium Alloy

Published online by Cambridge University Press:  10 April 2013

Alex P. Moore ,
Ben Beeler ,
Michael Baskes ,
Maria Okuniewski  and
Chaitanya S. Deo
Alex P. Moore
Affiliation:
Nuclear and Radiological Engineering Program, George W Woodruff School of Mechanical Engineering, Georgia Institute of Technology, 770 State Street, Atlanta, GA 30332, USA
Ben Beeler
Affiliation:
Nuclear and Radiological Engineering Program, George W Woodruff School of Mechanical Engineering, Georgia Institute of Technology, 770 State Street, Atlanta, GA 30332, USA
Michael Baskes
Affiliation:
University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093, USA Los Alamos National Laboratory, PO Box 1663, Los Alamos, NM 87545, USA
Maria Okuniewski
Affiliation:
Idaho National Laboratory, PO Box 1625, Idaho Falls, ID 83415, USA
Chaitanya S. Deo
Affiliation:
Nuclear and Radiological Engineering Program, George W Woodruff School of Mechanical Engineering, Georgia Institute of Technology, 770 State Street, Atlanta, GA 30332, USA
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Abstract

The metallic binary-alloy fuel Uranium-Zirconium is important for the use of the new generation of advanced fast reactors. Uranium-Zirconium goes through a phase transition at higher temperatures to a (gamma) Body Centered Cubic (BCC) phase. The BCC high temperature phase is particularly important, since the BCC phase corresponds to the temperature range in which the fast reactors will operate. A semi-empirical MEAM (Modified Embedded Atom Method) potential is presented for Uranium-Zirconium. The physical properties of the Uranium-Zirconium binary alloy were reproduced using Molecular Dynamics (MD) simulations and Monte Carlo (MC) simulations with the MEAM potential. This is a large step in making a computationally acceptable fuel performance code.

Keywords

ZrUnuclear materials
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1514: Symposium HH – Advances in Materials for Nuclear Energy , 2013 , pp. 27 - 35
Copyright
Copyright © Materials Research Society 2013 

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References

REFERENCES

Bauer, A. A. (1959). An Evaluation of the Properties and Behavior of Zirconium-Uranium Alloys, Battelle Memorial Inst., Columbus, Ohio.10.2172/4212394CrossRefGoogle Scholar
Beeler, B., et al. . (2010). “First principles calculations for defects in U.” Journal of Physics: Condensed Matter 22(50): 505703.Google Scholar
Beeler, B., et al. . (2011). “First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium.” Journal of Nuclear Materials.Google Scholar
Bozzolo, G., et al. . (2010). “Surface properties, thermal expansion, and segregation in the U–Zr solid solution.” Computational Materials Science 50(2): 447–453.10.1016/j.commatsci.2010.09.002CrossRefGoogle Scholar
Droegkamp, R. (1955). HOT MALLEABILITY OF ZIRCALOY-2 AND HIGH ZIRCONIUM-URANIUM ALLOYS, Westinghouse Electric Corp. Atomic Power Div., Pittsburgh.10.2172/4382657CrossRefGoogle Scholar
Landa, A., et al. . (2012). “Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors.” MRS Online Proceedings Library 1444(1).Google Scholar
Landa, Alex, Söderlind, Per, and Turchi, Patrice EA. “Density-functional study of the U–Zr system.” Journal of Alloys and Compounds 478.1 (2009): 103–110.10.1016/j.jallcom.2008.12.052CrossRefGoogle Scholar
Leibowitz, L., et al. . (1989). “Thermodynamics of the uranium-zirconium system.” Journal of Nuclear Materials 167: 76–81.10.1016/0022-3115(89)90426-1CrossRefGoogle Scholar
Okamoto, H. (2007). “U-Zr (Uranium-Zirconium).” Journal of Phase Equilibria and Diffusion 28(5): 499–500.10.1007/s11669-007-9155-1CrossRefGoogle Scholar
Rough, F. (1955). An Evaluation of Data on Zirconium-Uranium Alloys, Battelle Memorial Inst., Columbus, Ohio.10.2172/4352223CrossRefGoogle Scholar
Baskes, M. I. “Modified embedded-atom potentials for cubic materials and impurities.” Physical Review B 46.5 (1992): 2727.10.1103/PhysRevB.46.2727CrossRefGoogle ScholarPubMed
Kim, Young-Min, Lee, Byeong-Joo, and Baskes, M. I.. “Modified embedded-atom method interatomic potentials for Ti and Zr.” Physical Review B 74.1 (2006): 014101.10.1103/PhysRevB.74.014101CrossRefGoogle Scholar
Metropolis, N, Rosenbluth, A W, Rosenbluth, M N, Teller, A H and Teller, A E 1953 J. Chem. Phys. 21 1087 10.1063/1.1699114CrossRefGoogle Scholar
Wang, Guofeng, et al. . “Quantitative prediction of surface segregation in bimetallic Pt–M alloy nanoparticles (M= Ni, Re, Mo).” Progress in surface science 79.1 (2005): 28–45.Google Scholar
Chevalier, Pierre-Yves, Fischer, Evelyne, and Cheynet, Bertrand. “Progress in the thermodynamic modelling of the O–U–Zr ternary system.” Calphad 28.1 (2004): 15–40.10.1016/j.calphad.2004.03.005CrossRefGoogle Scholar
Akabori, M., et al. . “Stability and structure of the δ phase of the U-Zr alloys.”Journal of nuclear materials 188 (1992): 249–254.10.1016/0022-3115(92)90480-9CrossRefGoogle Scholar
Baskes, M. I., and Johnson, R. A.. “Modified embedded atom potentials for HCP metals.” Modelling and Simulation in Materials Science and Engineering 2.1 (1999): 147.10.1088/0965-0393/2/1/011CrossRefGoogle Scholar
Lee, Byeong-Joo, and Baskes, M. I.. “Second nearest-neighbor modified embedded-atom-method potential.” Physical Review B 62.13 (2000): 8564.10.1103/PhysRevB.62.8564CrossRefGoogle Scholar
Lee, Byeong-Joo, et al. . “Second nearest-neighbor modified embedded atom method potentials for bcc transition metals.” Physical Review B 64.18 (2001): 184102.10.1103/PhysRevB.64.184102CrossRefGoogle Scholar
Jelinek, B., et al. . “Modified embedded-atom method interatomic potentials for the Mg-Al alloy system.” Physical Review B 75.5 (2007): 054106.10.1103/PhysRevB.75.054106CrossRefGoogle Scholar
Kim, Young-Min, Lee, Byeong-Joo, and Baskes, M. I.. “Modified embedded-atom method interatomic potentials for Ti and Zr.” Physical Review B 74.1 (2006): 014101.10.1103/PhysRevB.74.014101CrossRefGoogle Scholar