A comparison of empirical potential models for the simulation of dislocations in uranium dioxide

Progress in Nuclear Energy

Volumn 72, Issue , 2014, Pages 27-32

  Murphy, Samuel T ^a   Rushton, Michael J D ^a   Grimes, Robin W ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Dislocations; Simulation

Indexed keywords

BURGERS VECTOR; DISLOCATIONS (CRYSTALS); SCREW DISLOCATIONS;

ATOMISTIC SIMULATIONS; CORE STRUCTURE; CRITICAL ASSESSMENT; EMPIRICAL POTENTIALS; PAIR POTENTIAL; POTENTIAL MODEL; RELATIVE STABILITIES; SIMULATION;

COMPUTER SIMULATION;

EID: 84901240772     PISSN: 01491970     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pnucene.2013.09.010     Document Type: Article

References (38)

1. 2 J. Nucl. Mater. 275 1999 12 18 (Pubitemid 32078209)
2. 2 by equilibrium molecular dynamics simulations from 300 to 2000 k J. Alloys. Compd. 400 2005 43 50 (Pubitemid 41165421)
3. 2 to predict thermophysical properties J. Alloys. Compd. 360 2003 210 216
4. R.A. Buckingham The classical equation of state of gaseous helium, neon and argon P. Roy. Soc. A-Math. Phy. 168 1936 264 283
5. V.V. Bulatov, and W. Cai Computer Simulations of Dislocations 2006 Oxford University Oxford
6. C.R.A. Catlow Point defect and electronic properties of uranium dioxide Proc. R. Soc. Lond. A 353 1977 533 561
7. 2 classical potentials for thermal conductivity calculations J. Mater. Sci. 47 2012 7693 7702
8. M.W. Cooper, M.J.D. Rushton, and R.W. Grimes A many-body potential approach to modelling the thermomechanical properties of actinide oxides J. Phys. Condens. Mater. 2013 (submitted for publication)
9. C. Degueldre, J. Bertsch, G. Kuri, and M. Martin Nuclear fuel in generation ii and iii reactors: research issues related to high burn-up Energy Environ. Sci. 4 2011 1651 1661
10. 2 J. Nucl. Mater. 434 2013 203 209
11. 2 simulated using five different potentials J. Chem. Phys. 130 2009 174502
12. P.P. Ewald Die berechnung optischer und elektrostatischer gitterpotentiale Ann. Phys. 369 3 1921 524 533
13. 2 J. Nucl. Mater. 377 2008 438 443
14. 2. Part I: static calculations J. Nucl. Mater. 366 2007 161 177 (Pubitemid 46778920)
15. 2: part II: molecular dynamics simulations J. Nucl. Mater. 376 2008 66 77
16. R.W. Grimes, and C.R.A. Catlow The stability of fission products in uranium dioxide Philos. Trans. Royal Soc. A 335 1639 1991 609 634
17. 2 Philos. Mag. A 53 1986 27 50
18. J. Jonnet, B. Remy, and P. Van Uffelen Stress function determination for dislocation configurations obtained from Kroners theory Theor. Appl. Fract. Mech. 45 2006 238 251 (Pubitemid 43733346)
19. 2 + x single crystals II deformation at high temperatures Acta Metal. 36 1988 1073 1083 (Pubitemid 18625954)
20. 2 using ionic potentials J. Nucl. Mater. 341 2005 25 30 (Pubitemid 40430482)
21. C. Mieszczynski, C. Degueldre, G. Kuri, J. Bertsch, and C.N. Borca Investigation of irradiated uranium-plutonium mixed oxide fuel by synchrotron based micro x-ray diffraction Prog. Nucl. Energy 57 2011 130 137
22. N.D. Morelon, D. Ghaleb, J.M. Delaye, and L. Van Brutzel A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide Philos. Mag. 83 13 2003 1533 1550
23. 2 J. Nucl. Mater. 2013 (submitted for publication)
24. P.V. Nerikar, D.C. Parfitt, L.A. Casillas Trujillo, D.A. Andersson, C. Unal, S.B. Sinnott, R.W. Grimes, B.P. Uberuaga, and C.R. Stanek Segregation of xenon to dislocations and grain boundaries in uranium dioxide Phys. Rev. B 84 2011 174105
25. P.V. Nerikar, K. Rudman, T.G. Desai, D. Byler, C. Unal, K.J. McClellan, S.R. Phillpot, S.B. Sinnott, P. Peralta, B.P. Uberuaga, and C.R. Stanek Grain boundaries in uranium dioxide: scanning electron microscopy experiments and atomistic simulations J. Am. Ceram. Soc. 94 2011 1893 1900
26. M. Nishina, K. Yoshida, T. Arima, Y. Inagaki, K. Idemitsu, and I. Sato Molecular dynamics study on grain boundary diffusion of actinides and oxygen in oxide fuels Prog. Nucl. Sci. Techno. 2 2011 95 100
27. 2 fuel pellets Nucl. Inst. Meth. Phys. Res. B-beam Interact. Mater. Atoms 91 1994 301 306
28. D.C. Parfitt, C.L. Bishop, M.R. Wenman, and R.W. Grimes Strain fields and line energies around dislocations in uranium dioxide J. Phys. Condens. Mater. 22 2010 175004
29. S. Plimpton Fast parallel algorithms for short-range molecular dynamics J. Comp. Phys. 117 1995 1 19
30. S.I. Potashnikiov, A.S. Boyarchenkov, K.A. Nekrasov, and A.Y. Kupryazhkin Sci. J. Alt. Energy Eco. 5 2007 43 57
31. 2 J. Nucl. Mater. 419 2011 217
32. Rapperport, E. J., Huntress, A. M. U.S. Atomic Energy Comm. Rep. NMI-1242.
33. M.S.D. Read, and R.A. Jackson Derivation of enhanced potentials for uranium dioxide and the calculation of lattice and intrinsic defect properties J. Nucl. Mater. 406 2010 293 303
34. V.V. Rondinella, and T. Wiss The high burn-up structure in nuclear fuel Mater. Today 13 2010 24 32
35. 2) surfaces: (111), (110), and (100) Am. Miner. 91 2006 1761 1772 (Pubitemid 44857316)
36. 2: a molecular dynamics study J. Nucl. Mater. 377 3 2008 522 527
37. -1 summation J. Chem. Phys. 110 1999 8254 8282
38. E. Yakub, C. Ronchi, and D. Staicu Molecular dynamics simulation of premelting and melting phase transitions in stoichiometric uranium dioxide J. Chem. Phys. 127 2007 094508