References
- D. R. Olander, “Fundamental Aspects of Nuclear Reactor Fuel Elements”, TID-26711-P1, Technical Information Service, U.S. Department of Commerce, Springfield, Virginia (1976)
- W. M. Stacey, Nuclear Reactor Physics, John Wiley & Sons, Inc, New York (2001)
- A. P. Sutton, Electronic Structure of Materials, Oxford University Press, Oxford (1993)
- J. Singleton, Band Theory and Electronic Properties of Solids, Oxford University Press, Oxford (2001)
- R. M. Martin, Electronic Structure, Cambridge Univ. Press, New York (2004)
- N.H. March, Electron Density Theory of Atoms and Molecules, Academic Press, New York (1992)
- W. Kohn and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects”, Phys. Rev. A, 140, 1133 (1965) https://doi.org/10.1103/PhysRev.140.A1133
- K. Kunc and R. M. Martin, “Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties”, Phys. Rev. Lett., 48, 406 (1982) https://doi.org/10.1103/PhysRevLett.48.406
- W. Frank and C. Elsasser and M. Fahnle, “Ab initio Force- Constant Method for Phonon Dispersions in Alkali Metals”, Phys. Rev. Lett., 74, 1791 (1995) https://doi.org/10.1103/PhysRevLett.74.1791
- D. Frenkel and B. Smit, Understanding Molecular Dynamics, Academic Press, San Diego (2002)
- G. D. Billing and K. V. Mikkelsen, “Introduction to Molecular Dynamics and Chemical Kinetics”, John Wiley & Sons, Inc, New York, 1996
- M. S. Daw and M. I. Baskes, “Embedded-Atom-Method Functions for the fcc Metals Cu, Ag, Au, Ni, Pd, Pt, and Their Alloys”, Phys. Rev. B 29, 6443 (1984) https://doi.org/10.1103/PhysRevB.29.6443
- M. I. Baskes, “Modified Embedded-Atom Potentials for Cubic Materials and Impurities“, Phys. Rev. B 46, 2727 (1992) https://doi.org/10.1103/PhysRevB.46.2727
- G. Busker, A. Chroneos, and R. W. Grimes, “Solution Mechanisms for Dopant Oxides in Yttria”, J. Am. Ceram. Soc., 82, 1553 (1999) https://doi.org/10.1111/j.1151-2916.1999.tb01954.x
- M. Abramowski, “Atomistic Simulations of the Uranium/ Oxygen System”, PhD Thesis, Imperial College (2001)
- A. F. Voter, F. Montalenti, and T. C. Germann, “Extending the Time Scale in Atomistic Simulations of Materials”, Ann. Rev. Mater. Res., 32, 321 (2002). https://doi.org/10.1146/annurev.matsci.32.112601.141541
- N. Metropolis and S. Ulam, “The Monte Carlo Method”, J. Amer. Statistical Assoc., 44, 335 (1949) https://doi.org/10.2307/2280232
- A. F. Voter, “Introduction to the Kinetic Monte Carlo Method”, in Radiation Effects in Solids, K. E. Sickafus and E. A. Kotomin (Editors), Springer, NATO Publishing Unit, Dordrecht, The Netherlands (2005)
- W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, “Quantum Monte Carlo Simulations of Solids”, Rev. Mod. Phys. 73, 33 (2005) https://doi.org/10.1103/RevModPhys.73.33
- V.L. Ginzburg and L.D. Landau, “On the theory of superconductivity”, Zh. Eksp. Teor. Fiz. 20, 1064 (1950)
- J.W. Cahn. “On Spinodal Decomposition”, Acta Metall., 9, 795 (1961) https://doi.org/10.1016/0001-6160(61)90182-1
- A Karma. “Phase-Field Formulation for Quantitative Modeling of Alloy Solidification”, Phys. Rev. Lett., 87, 115701 (2001) https://doi.org/10.1103/PhysRevLett.87.115701
- J. Lepinoux and L. P. Kubin, “The Dynamic Organization of Dislocation Structures: A Simulation”, Scripta Metall. 21, 833 (1987) https://doi.org/10.1016/0036-9748(87)90332-2
- E. Van der Giessen and A. Needleman, A., “Discrete Dislocation Plasticity: A Simple Planar Model”, Mater. Sci. Eng. 3, 689 (1995) https://doi.org/10.1088/0965-0393/3/5/008
- H. Y. Wang and R. LeSar, “O(N) Algorithm for Dislocation Dynamics”, Philosophical Magazine A, 71, 149 (1995) https://doi.org/10.1080/01418619508242962
- J. P. Hirth, M. Rhee, and H. M. Zbib, “On Dislocation Reactions and Hardening Mechanisms in 3D Dislocation Dynamics”, J. Computer-Aided Materials Design 3, 164 (1996) https://doi.org/10.1007/BF01185649
- V. Bulatov, M. Tang, M. and H. M. Zbib, “Crystal plasticity from dislocation dynamics”, Materials Research Society Bulletin 26, 191 (2001) https://doi.org/10.1557/mrs2001.41
- F. P. Incopera and D. P. DeWitt, Fundamentals of Heat and Mass Transfer, John Wiley & Sons, Inc, New York (1996)
- R. B. Bird, Transport Phenomena, John Wiley & Sons, Inc, New York (2002)
- J. N. Reddy and D. K. Gartling, The Finite Element Method in Heat Transfer and Fluid Dynamics, CRC Press, LLC, Boca Raton (2001)
- A. R. Allnatt and A. B. Liliard, Atomic Transport in Solids, University Press, Cambridge, New York, 1993
- S. I. Sandler, Chemical Engineering and Thermodynamics, John Wiley & Sons, Inc, New York (1999)
- M. E. Glicksman, Diffusion in Solids, John Wiley & Sons, Inc, New York (2000)
- L. Kaufman and H. Bernstein, Computer Calculations of Phase Diagrams, Academic Press, New York (1970)
- N. Sounders and A. P. Miodownik, CALPHAD, Elsevier Science Limited, New York (1998)
- M. Hillert, Phase Equilibria, Phase Diagrams and Phase Transformations, Cambridge University Press, New York (1998)
- M. I. Baskes and M. Stan, “An Atomistic Study of Solid- Liquid Interfaces and Phase Equilibrium in Binary Systems”, Metall. Mater. Trans. A, 34, 435 (2003) https://doi.org/10.1007/s11661-003-0079-z
- M. I. Baskes, K. Muralidharan, M. Stan, S. M. Valone, and F. J. Cherne, “Using the Modified Embedded-Atom Method to Calculate the Properties of Pu-Ga Alloys”, JOM, 55, 41 (2003) https://doi.org/10.1007/s11837-003-0029-7
- J. K. Fink, “Thermophysical Properties of Uranium Dioxide”, J. Nucl. Mater., 279, 1 (2000) https://doi.org/10.1016/S0022-3115(99)00273-1
- R. B. Phillips, Crystals, Defects, and Microstructures, Cambridge University Press, Cambridge (2001)
- M. Stan and B. Reardon, “A Bayesian Approach to Evaluating the Uncertainty of Thermodynamic Data and Phase Diagrams”, CALPHAD, 27, 319 (2003) https://doi.org/10.1016/j.calphad.2003.11.002
- S. S. Hecker and M. Stan, “Properties of Plutonium and its Alloys for Use as Fast Reactor Fuels” J. Nucl. Mater. 383, 112 (2008) https://doi.org/10.1016/j.jnucmat.2008.08.033
-
T. B. Lindemer and T. M. Besmann, “Chemical Thermodynamic Representation of UO2
${\pm}$ x”, J. Nucl. Mater., 130, 473 (1985) https://doi.org/10.1016/0022-3115(85)90334-4 - M. F. Lyons, B. Weidenba, R.F. Boyle, and T. J. Pashos, “Post-Irradiation Examination of High-Burnup Molten UO2 Fuel Rods”, Trans. Amer. Nucl. Soc., 8, 42 (1965)
- M. Stan, J. C. Ramirez, P. Cristea, S. Y. Hu, C. Deo, B. P. Uberuaga, S. Srivilliputhur, S. P. Rudin, and J. M. Wills., “Models and simulations of nuclear fuel materials properties”, J. Alloys Comp., 444–445, 415 (2007) https://doi.org/10.1016/j.jallcom.2007.01.102
- K. C. Kim and D. R. Olander, “Oxygen Diffusion in UO2- x “, J. Nucl. Mater., 102 192 (1981) https://doi.org/10.1016/0022-3115(81)90559-6
- S.Y. Hu, M. I. Baskes, M. Stan and C. Tome, “Phase-field Modeling of Micro-void Evolution under Elastic-plastic Deformation”, Appl. Phys. Let., 90, 81921 (2007) https://doi.org/10.1063/1.2709908
- United States Nuclear Regulatory Commission, Emergency Preparedness, http://www.nrc.gov/about-nrc/emergpreparedness/ images/fuel-pellet- assembly.jpg
- J. Belle (Ed), “Uranium Oxide: Properties and Nuclear Applications”, Naval Reactors, Division of Reactor Development Report, USAEC, (1961)
- D.G. Kolman, Y.S. Park, M. Stan, R.J. Hanrahan Jr., D.P. Butt, "An Assessment of the Validity of Cerium Oxide as a Surrogate for Plutonium Oxide Gallium Removal Studies", LA-UR-99-0491, Los Alamos National Laboratory (1999)
- M. Stan, T.J. Armstrong, D.P. Butt, T.C. Wallace Sr., Y.S. Park, C.L. Haertling, T. Hartmann, R.J.Hanrahan Jr., “Stability of the Perovskite Compounds in the Ce-Ga-O and Pu-Ga-O Systems”, J. Am. Ceram. Soc., 85, 2811 (2002) https://doi.org/10.1111/j.1151-2916.2002.tb00533.x
- J. C. Ramirez, M. Stan, and P. Cristea, “Simulations of Heat and Oxygen Diffusion in UO2 Nuclear Fuel Rods”, J. Nucl. Mater., 359, 174 (2006) https://doi.org/10.1016/j.jnucmat.2006.08.018
- M. Stan and P. Cristea, “Defects and Oxygen Diffusion in PuO2-x”, J. Nucl. Mater. 344, 213 (2005) https://doi.org/10.1016/j.jnucmat.2005.04.044
- P. Cristea, M. Stan, and J. C. Ramirez, 'Point Defects and Oxygen Diffusion in Fluorite Type Oxides', J. Optoelectr. Adv. Mater, 9, 1750 (2007)
- J. Janek and H. Timm, “Thermal Diffusion and Soret Effect in (U,Me)O2+x: The Heat of Transport of Oxygen”, J. Nucl. Mater., 255, 116 (1998) https://doi.org/10.1016/S0022-3115(98)00037-3
- C. Korte, J. Janek, and H. Timm, “Transport Processes in Temperature Gradients: Thermal Diffusion and Soret Effect in Crystalline Solids”, Solid State Ionics, 101/103, 465 (1997) https://doi.org/10.1016/S0167-2738(97)84069-6
- FRAPCON simulation code, http://www.pnl.gov/frapcon3/
- M. Stan, “Materials Models and Simulations in Support of Nuclear Fuels Development”, LA-UR-05-5652, Los Alamos National Laboratory (2005)
- http://www.lanl.gov/mst/nuclearfuels/
- http://www.lanl.gov/orgs/mst/mmsnf/
- http://public.lanl.gov/mastan/MMSNF/
- http://workshop_mmsnf5.irsn.org/
- http://mmsnf-6.nxo.jp/
- http://itu.jrc.ec.europa.eu/index.php?id=36&type=&iEntryUID=164&iEntryPID=6
- http:/www.oecd.org/
- http:/www.nea.fr/
Cited by
- Development of the Fission Product Release Analysis Code COPA-FPREL vol.170, pp.1, 2010, https://doi.org/10.13182/NT10-A9461
- Modeling and simulation of nuclear fuel materials vol.3, pp.10, 2010, https://doi.org/10.1039/c0ee00028k
- Multi-Scale Modeling of Interstitial Dislocation Loop Growth in Irradiated Materials vol.1444, pp.1946-4274, 2012, https://doi.org/10.1557/opl.2012.1059
- Atomistic modeling of the self-diffusion in γ-U and γ-U-Mo vol.116, pp.5, 2015, https://doi.org/10.1134/S0031918X1503014X
- Average structure and local configuration of excess oxygen in UO2+x vol.4, pp.1, 2014, https://doi.org/10.1038/srep04216
- Atomistic simulation of the process of defect formation in uranium dioxide during fission fragments flying through vol.53, pp.1, 2015, https://doi.org/10.1134/S0018151X1404021X
- First-principles based computational study on nucleation and growth mechanisms of U on Mo(110) surface solvated in an eutectic LiCl-KCl molten salt vol.40, pp.10, 2016, https://doi.org/10.1002/er.3527
- Analysis of the Range of Applicability of Thermodynamic Calculations in the Engineering of Nitride Fuel Elements vol.80, pp.8, 2017, https://doi.org/10.1134/S1063778817080075