First results on oxygen self-diffusion in α-Pu2O3 investigated by molecular dynamics
Source abstract
Abstract
Abstract The oxygen self-diffusion of α-Pu2O3 has been investigated by molecular dynamics method. The empirical potential of α-Pu2O3 has been fitted. Based on this new potential, the calculation results, such as cell parameters, bulk modulus and dielectric constants, are well consistent with experimental data and previous reports. In this study, we systematically calculated the oxygen self-diffusion coefficients of α-Pu2O3 in the temperature range of 750–2100 K and the activation energy of α-Pu2O3 was obtained from these calculations.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Nuclear Materials and Properties · Nuclear materials and radiation effects · Radioactive element chemistry and processing
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (37)
Show source-provided references
1. D.H. Templeton, Carol H. Dauben, University of California Radiation Laboratory Report, July 1952, Report No. UCRL-1886.
2. Haschke · Los Alamos Sci. · 2000 · 26 · 252
3. H.G. García Flores, Ph.D. Thesis, University of Nebraska – Lincoln, 2010.
4. Petit · Phys. Rev. B · 2010 · 81 · 04510810.1103/PhysRevB.81.045108 ↗
5. C.E. Holley Jr., R.N.R. Mulford, E.J. Huber Jr., E.L. Head, F.H. Ellinger, C.W. Bjorklund, in: Proc. Second UN Int. Conf. Peaceful Uses Atomic Energy, Geneva, 1958, 6, pp. 215–220.
6. Flotow · Chem. Phys. · 1981 · 74 · 526910.1063/1.441691 ↗
7. R.E. Skavdahl, Report HW-77906 (1964) p. 12.
8. D.L. Clark, S.S. Hecker, G.D. Jarvinen, M.P. Neu, Chem. Act. Trans. Elem. 2 p. 1029 (Chapter 7)
9. W.H. Zachariasen, Metallurgical Laboratory, Report, CK-1530, 1944.
10. Chikalla · J. Nucl. Mater. · 1964 · 12 · 13110.1016/0022-3115(64)90132-1 ↗
11. IAEA Technical Reports Series, No. 79, International Atomic Energy Agency, Vienna, 1967.
12. De Bas · Intermetallics · 2004 · 12 · 93710.1016/j.intermet.2004.02.023 ↗
13. Suzuki · J. Mater. Sci. · 2005 · 40 · 315510.1007/s10853-005-2678-0 ↗
14. Fisher · Comput. Mater. Sci. · 1999 · 14 · 17710.1016/S0927-0256(98)00104-9 ↗
15. Kurosaki · J. Alloys Compd. · 2000 · 313 · 24210.1016/S0925-8388(00)01216-0 ↗
16. Arima · J. Alloys Compd. · 2005 · 400 · 4310.1016/j.jallcom.2005.04.003 ↗
17. Kupryazhkin · J. Nucl. Mater. · 2008 · 372 · 23310.1016/j.jnucmat.2007.03.176 ↗
18. Vincent-Aublant · J. Nucl. Mater. · 2009 · 392 · 11410.1016/j.jnucmat.2009.03.059 ↗
19. Terentyev · J. Nucl. Mater. · 2007 · 40 · 319
20. Lewis · J. Phys. C: Solid State Phys. · 1985 · 18 · 114910.1088/0022-3719/18/6/010 ↗
21. Yamada · J. Alloys Compd. · 2000 · 307 · 110.1016/S0925-8388(00)00805-7 ↗
22. Chu · J. Alloys Compd. · 2012 · 539 · 710.1016/j.jallcom.2012.05.094 ↗
23. Gale · Mol. Simul. · 2003 · 29 · 29110.1080/0892702031000104887 ↗
24. Meis · Mater. Sci. Eng. · 1998 · B57 · 5210.1016/S0921-5107(98)00253-0 ↗
25. Taylor · Comput. Phys. Commun. · 1998 · 109 · 13510.1016/S0010-4655(98)00018-6 ↗
26. Einstein · Ann. Phys. · 1905 · 17 · 54910.1002/andp.19053220806 ↗
27. Haire · 2000
28. Shi · J. Nucl. Mater. · 2012 · 420 · 15910.1016/j.jnucmat.2011.08.041 ↗
29. Huang · At. Energy Sci. Technol. · 2012 · 46 · 1409
30. Gotte a · Solid State Ionic · 2007 · 178 · 142110.1016/j.ssi.2007.08.003 ↗
31. Morrall · J. Alloys Compd. · 2007 · 444 · 35210.1016/j.jallcom.2006.11.004 ↗
32. Deaton · Inorg. Nucl. Chem. · 1973 · 35 · 64910.1016/0022-1902(73)80579-2 ↗
33. Bayoglu · J. Nucl. Mater. · 1983 · 113 · 7110.1016/0022-3115(83)90168-X ↗
34. Bayoglu · J. Nucl. Mater. · 1979 · 82 · 40310.1016/0022-3115(79)90022-9 ↗
35. Colmenares · 1974 · 139
36. Terentyev · Comput. Mater. Sci. · 2007 · 40 · 31910.1016/j.commatsci.2007.01.002 ↗
37. Steele · Proc. Br. Cerum. Soc. · 1971 · 19 · 55