Low energy ion-solid interactions and chemistry effects in a series of pyrochlores

Dong, Liyuan; Li, Yuhong; Devanathan, Ram; Setyawan, Wahyu; Gao, Fei

doi:10.1111/jace.14836

Title: Low energy ion-solid interactions and chemistry effects in a series of pyrochlores

Journal Article · Mon Apr 03 00:00:00 EDT 2017 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.14836· OSTI ID:1373839

Dong, Liyuan ^[1]; Li, Yuhong ^[1]; Devanathan, Ram ^[2]; Setyawan, Wahyu ^[2];

^[3]

School of Nuclear Science and Technology, Lanzhou University, Lanzhou Gansu China
Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland Washington
Department of Nuclear Engineering & Radiological Sciences, University of Michigan, Ann Arbor Michigan

The effect of chemistry on low energy recoil events was investigated at 10 K for each type of atom in pyrochlores using molecular dynamics simulation. Contour plots of the threshold displacement energy (Ed) in Gd2Zr2O7 have been produced along more than 80 directions for each individual species. The Ed surface for each type of atom in Gd2Zr2O7 is highly anisotropic; Ed of Zr exhibits the largest degree of anisotropy, while that of O8b exhibits the smallest. The recommended values of Ed in Gd2Zr2O7 based on the observed minima are 56, 94 and 25 eV, respectively for Gd, Zr and O. The influence of cation radius on Ed in pyrochlores A2B2O7 (with A-site ranging from Lu3+ to La3+ and B-site ranging from Ti4+ to Ce4+) was also investigated along three directions [100], [110] and [111]. The Ed in pyrochlores strongly depended on the atom type, atom mass, knock-on direction, and lattice position. The defects produced after low energy displacement events included cation antisite defects, cation Frenkel pairs, anion Frenkel pairs, various vacancies and interstitials. Ce doping in pyrochlores may affect the radiation response, because it resulted in drastic changes in cation and anion displacement energies and formation of an unusual type of anti-site defect. This work demonstrates links between Ed and amorphization resistance.

Cite

Export

Save

Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1373839

Report Number(s):: PNNL-SA-123171

Journal Information:: Journal of the American Ceramic Society, Vol. 100, Issue 7; ISSN 0002-7820

Publisher:: American Ceramic Society

Country of Publication:: United States

Language:: English

References (37)

Displacement thresholds in sapphire Agnew, P. Philosophical Magazine A, Vol. 65, Issue 2 https://doi.org/10.1080/01418619208201527	journal	February 1992
Nonconventional Spin Glass Transition in a Chemically Ordered Pyrochlore Singh, D. K.; Lee, Y. S. Physical Review Letters, Vol. 109, Issue 24 https://doi.org/10.1103/PhysRevLett.109.247201	journal	December 2012
Insights into the radiation response of pyrochlores from calculations of threshold displacement events Devanathan, R.; Weber, W. J. Journal of Applied Physics, Vol. 98, Issue 8 https://doi.org/10.1063/1.2120889	journal	October 2005
Nanoscale engineering of radiation tolerant silicon carbide Zhang, Yanwen; Ishimaru, Manabu; Varga, Tamas Physical Chemistry Chemical Physics, Vol. 14, Issue 38 https://doi.org/10.1039/c2cp42342a	journal	January 2012
Radiation Chemistry. Burton, Milton The Journal of Physical and Colloid Chemistry, Vol. 51, Issue 2 https://doi.org/10.1021/j150452a029	journal	February 1947
Molecular dynamics simulations of threshold displacement energies in Fe Nordlund, K.; Wallenius, J.; Malerba, L. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 246, Issue 2 https://doi.org/10.1016/j.nimb.2006.01.003	journal	May 2006
Ab initio molecular dynamics simulations of ion–solid interactions in Gd2Zr2O7 and Gd2Ti2O7 Wang, X. J.; Xiao, H. Y.; Zu, X. T. Journal of Materials Chemistry C, Vol. 1, Issue 8 https://doi.org/10.1039/c2tc00192f	journal	January 2013
Defect production in ceramics Zinkle, S. J.; Kinoshita, C. Journal of Nuclear Materials, Vol. 251 https://doi.org/10.1016/S0022-3115(97)00224-9	journal	November 1997
Disorder in Pyrochlore Oxides Minervini, Licia; Grimes, Robin W.; Sickafus, Kurt E. Journal of the American Ceramic Society, Vol. 83, Issue 8 https://doi.org/10.1111/j.1151-2916.2000.tb01484.x	journal	August 2000
New Thermal Barrier Coatings Based on Pyrochlore/YSZ Double-Layer Systems Vaßen, R.; Traeger, F.; Stöver, D. International Journal of Applied Ceramic Technology, Vol. 1, Issue 4 https://doi.org/10.1111/j.1744-7402.2004.tb00186.x	journal	October 2004
Radiation stability of gadolinium zirconate: A waste form for plutonium disposition Wang, S. X.; Begg, B. D.; Wang, L. M. Journal of Materials Research, Vol. 14, Issue 12 https://doi.org/10.1557/JMR.1999.0606	journal	December 1999
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
Cascade overlap and amorphization in $3 C - SiC :$ Defect accumulation, topological features, and disordering Gao, F.; Weber, W. J. Physical Review B, Vol. 66, Issue 2 https://doi.org/10.1103/PhysRevB.66.024106	journal	July 2002
Photoelectrochemical study of lanthanide zirconium oxides, Ln2Zr2O7 (Ln=La, Ce, Nd and Sm) Uno, Masayoshi; Kosuga, Atsuko; Okui, Mihoko Journal of Alloys and Compounds, Vol. 420, Issue 1-2 https://doi.org/10.1016/j.jallcom.2005.10.072	journal	August 2006
Radiation effects in nuclear waste forms for high-level radioactive waste Ewing, R. C.; Weber, W. J.; Clinard, F. W. Progress in Nuclear Energy, Vol. 29, Issue 2 https://doi.org/10.1016/0149-1970(94)00016-Y	journal	January 1995
Role of cation choice in the radiation tolerance of pyrochlores Devanathan, Ram; Gao, Fei; Sundgren, Christina J. RSC Advances, Vol. 3, Issue 9 https://doi.org/10.1039/c2ra22745b	journal	January 2013
Threshold displacement energies and defect formation energies in Y ₂ Ti ₂ O ₇ Xiao, H. Y.; Gao, F.; Weber, W. J. Journal of Physics: Condensed Matter, Vol. 22, Issue 41 https://doi.org/10.1088/0953-8984/22/41/415801	journal	September 2010
Ion-beam irradiation of Gd ₂ Sn ₂ O ₇ and Gd ₂ Hf ₂ O ₇ pyrochlore: Bond-type effect Lian, Jie; Ewing, Rodney C.; Wang, L. M. Journal of Materials Research, Vol. 19, Issue 5 https://doi.org/10.1557/JMR.2004.0178	journal	May 2004
Ab initio molecular dynamics simulations of ion–solid interactions in zirconate pyrochlores Xiao, H. Y.; Weber, W. J.; Zhang, Y. Acta Materialia, Vol. 87 https://doi.org/10.1016/j.actamat.2015.01.019	journal	April 2015
Ab initio molecular dynamics simulations of low energy recoil events in ceramics Gao, F.; Xiao, H. Y.; Weber, W. J. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 269, Issue 14 https://doi.org/10.1016/j.nimb.2011.01.131	journal	July 2011
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Displacement Thresholds in ZnO Locker, D. R.; Meese, J. M. IEEE Transactions on Nuclear Science, Vol. 19, Issue 6 https://doi.org/10.1109/TNS.1972.4326839	journal	January 1972
Molecular-dynamics simulation of threshold displacement energies in zircon Moreira, Pedro A. F. P.; Devanathan, Ram; Yu, Jianguo Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 267, Issue 20 https://doi.org/10.1016/j.nimb.2009.07.023	journal	October 2009
Displacement cascades in Gd2Ti2O7 and Gd2Zr2O7: a molecular dynamics study Purton, John A.; Allan, Neil L. Journal of Materials Chemistry, Vol. 12, Issue 10 https://doi.org/10.1039/b201111p	journal	August 2002
Computer simulation of displacement energies for several ceramic materials Williford, R. E.; Devanathan, R.; Weber, W. J. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 141, Issue 1-4 https://doi.org/10.1016/S0168-583X(98)00066-4	journal	May 1998
Atomistic modeling of displacement cascades in La 2 Zr 2 O 7 pyrochlore Chartier, Alain; Meis, Constantin; Crocombette, Jean-Paul Physical Review B, Vol. 67, Issue 17 https://doi.org/10.1103/PhysRevB.67.174102	journal	May 2003
Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides Sickafus, Kurt E.; Grimes, Robin W.; Valdez, James A. Nature Materials, Vol. 6, Issue 3 https://doi.org/10.1038/nmat1842	journal	February 2007
Oxide pyrochlores — A review Subramanian, M. A.; Aravamudan, G.; Subba Rao, G. V. Progress in Solid State Chemistry, Vol. 15, Issue 2 https://doi.org/10.1016/0079-6786(83)90001-8	journal	January 1983
Radiation-induced amorphization of rare-earth titanate pyrochlores Lian, Jie; Chen, Jian; Wang, L. M. Physical Review B, Vol. 68, Issue 13 https://doi.org/10.1103/PhysRevB.68.134107	journal	October 2003
Radiation Tolerance of Complex Oxides Sickafus, K. E. Science, Vol. 289, Issue 5480 https://doi.org/10.1126/science.289.5480.748	journal	August 2000
Molecular dynamics simulation of displacement cascades in Fe–Cr alloys Malerba, L.; Terentyev, D.; Olsson, P. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.270	journal	August 2004
Local structure in the paraelectric phase of Cd 2 Nb 2 O 7 determined from x-ray diffuse scattering, by means of ab initio molecular dynamics and Monte Carlo modeling Paściak, Marek; Wołcyrz, Marek; Pietraszko, Adam Physical Review B, Vol. 81, Issue 1 https://doi.org/10.1103/PhysRevB.81.014107	journal	January 2010
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides Ewing, Rodney C.; Weber, William J.; Lian, Jie Journal of Applied Physics, Vol. 95, Issue 11 https://doi.org/10.1063/1.1707213	journal	June 2004
Ion-irradiation-induced amorphization of ${La}_{2} {Zr}_{2} O_{7}$ pyrochlore Lian, J.; Zu, X. T.; Kutty, K. V. G. Physical Review B, Vol. 66, Issue 5 https://doi.org/10.1103/PhysRevB.66.054108	journal	August 2002
Measured displacement energies of oxygen ions in titanates and zirconates Smith, Katherine L.; Colella, Michael; Cooper, Ronald Journal of Nuclear Materials, Vol. 321, Issue 1 https://doi.org/10.1016/S0022-3115(03)00197-1	journal	September 2003
Structural dependence of threshold displacement energies in rutile, anatase and brookite TiO2 Robinson, M.; Marks, N. A.; Lumpkin, G. R. Materials Chemistry and Physics, Vol. 147, Issue 1-2 https://doi.org/10.1016/j.matchemphys.2014.05.006	journal	September 2014

Similar Records

Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores

Journal Article · Sat Jan 31 00:00:00 EST 2015 · Acta Materialia · OSTI ID:1373839

Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; +1 more

Insights into the Radiation Response of Pyrochlores from Calculations of Threshold Displacement Events

Journal Article · Sat Oct 15 00:00:00 EDT 2005 · Journal of Applied Physics · OSTI ID:1373839

Devanathan, Ram; Weber, William J

Oxygen vacancy migration in disordered Gd{sub 2}(Zr{sub x}Ti{sub 1{minus}x}){sub 2}O{sub 7}

Conference · Thu Jul 01 00:00:00 EDT 1999 · OSTI ID:1373839

Williford, R E; Weber, W J; Devanathan, R; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ceramics
Molecular dynamics simulation
Radiation damage

Title: Low energy ion-solid interactions and chemistry effects in a series of pyrochlores

Citation Formats

References (37)

Similar Records

Related Subjects