Evolution of Defects and Interfaces in Ceramics under Irradiation
EMSL Project ID
34899
Abstract
The proposed work is to develop atomic-level understanding of the production and evolution of defects and interfaces in ceramics under ion and electron irradiation. Research will also focus on the role of interfaces on dynamic defect recovery, phase transitions, and diffusion in materials relevant to environmental, energy and national security missions. The work will focus on atomic-level properties of surfaces and interfaces and their roles as defect sinks and traps for gas and impurity atoms. This work is relevant to nuclear waste immobilization, the hydrogen economy, fuel cell technology, materials for a closed nuclear fuel cycle, materials for advanced nuclear power technology, and advanced radiation detector technology. The proposal will employ multiple experimental facilities and techniques in EMSL. Much of the work will be performed in situ using ion-beam analysis, electron microscopy techniques, or optical spectroscopy. This proposed work will include a theoretical and computation effort that is integrated and closely coupled to the experimental effort. The defect processes of primary interest are defect production and formation, defect migration, defect interactions, and defect mechanisms related to the kinetics of irradiation effects, ion implantation, ionic transport, and phase transformations in ceramics. The research approach and management philosophy are based on a team of highly-motivated experimental at PNNL and external collaborators who perform highly-integrated studies with computational scientists on defect evolution in related materials.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2009-10-05
End Date
2012-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Aidhy DS, B Liu, Y Zhang, and WJ Weber. 2015. "Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations." Computational Materials Science 99:298-305. doi:10.1016/j.commatsci.2014.12.030
Bae IT, WJ Weber, and Y Zhang. 2009. "Direct measurement of local volume change in ion-irradiated and annealed SiC." Journal of Applied Physics 106(12):123525, 1-5. doi:10.1063/1.3272808
Chang Y, Y Zhang, Z Zhu, PD Edmondson, and WJ Weber. 2012. "MeV Au Ion Irradiation in Silicon and Nanocrystalline Zirconia Film Deposited on Silicon Substrate." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 286:173-179. doi:10.1016/j.nimb.2012.01.017
Chen D, W Hu, F Gao, H Deng, and L Sun. 2011. "Tungsten Cluster Migration on Nanoparticles: Minimum Energy Pathway and Migration Mechanism." The European Physical Journal. B. 80(1):31-40.
Costantini J-M, F Beuneu, S Morrison-Smith, R Devanathan, and WJ Weber. 2011. "Paramagnetic defects in electron-irradiated yttria-stabilized zirconia: Effect of yttria content." Journal of Applied Physics 110(12):123506.
Devanathan R. 2009. "Radiation damage evolution in ceramics." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267(18):3017-3021. doi:10.1016/j.nimb.2009.06.020
Devanathan R, and WJ Weber. 2010. "Simulation of collision cascades and thermal spikes in ceramics." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 268(19):2857-2862. doi:10.1016/j.nimb.2010.05.047
Devanathan, R, WJ Weber, and JD Gale. 2010. "Radiation tolerance of ceramics - insights from atomistic simulations of damage accumulation in pyrochlores." Energy & Environmental Science 3 (10): 1551-1559. doi: 10.1039/C0EE00066C
Du J, R Devanathan, LR Corrales, and WJ Weber. 2012. "First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs." Computational and Theoretical Chemistry 987(1):62–70. doi:10.1016/j.comptc.2011.03.033
Edmondson PD, CM Wang, Z Zhu, F Namavar, WJ Weber, and Y Zhang. 2011. "Radiation Induced Cavity Formation and Gold Precipitation at the Interfaces of a ZrO2/SiO2/Si Heterostructure." Mater. Res. Soc. Symp. Proc. Vol. 1298, Cambridge Press, New York. doi: 10.1557/opl.2011.249.
Edmondson PD, WJ Weber, F Namavar, and Y Zhang. 2011. "Determination of the Displacement Energies of O, Si and Zr Under Electron Beam Irradiation." Journal of Nuclear Materials 422:86-91. doi:10.1016/j.jnucmat.2011.12.021
Edmondson PD, WJ Weber, F Namavar, and Y Zhang. 2011. "Lattice Distortions and Oxygen Vacancies Produced in Au+-Irradiated Nanocrystalline Cubic Zirconia." Scripta Materialia 65:675-678. doi:10.1016/j.scriptamat.2011.07.010
Edmondson PD, Y Zhang, F Namavar, CM Wang, Z Zhu, and WJ Weber. 2010. "Defect- and Strain-enhanced Cavity Formation and Au Precipitation at nano-crystalline ZrO2/SiO2/Si Interfaces ." PNNL-SA-75918, Pacific Northwest National Laboratory, Richland, WA.
Edmondson PD, Y Zhang, F Namavar, CM Wang, Z Zhu, and WJ Weber. 2011. "Defect- and Strain-enhanced Cavity Formation and Au Precipitation at nano-crystalline ZrO2/SiO2/Si Interfaces." Nuclear Instruments and Methods in Physics Research B 269(2): 126-132.
Edmondson PD, Y Zhang, SJ Moll, F Namavar, and WJ Weber. 2012. "Irradiation Effects on Microstructure Change in Nanocrystalline Ceria – Phase, lattice Stress, Grain Size and Boundaries." Acta Materialia 60(15):5408–5416. doi:10.1016/j.actamat.2012.07.010
Edmondson PD, Y Zhang, SJ Moll, T Varga, F Namavar, and WJ Weber. 2012. "Anomalous grain growth in the surface region of a nanocrystalline CeO2 film under low-temperature heavy ion irradiation." Physical Review. B, Condensed Matter and Materials Physics 85(21):Article No. 214113. doi:10.1103/PhysRevB.85.214113
Gao F, D Chen, W Hu, and WJ Weber. 2010. "Energy Dissipation and Defect Generation for Nanocrystalline Silicon Carbide." Physical Review. B, Condensed Matter and Materials Physics 81(18):Article No.184101. doi:10.1103/PhysRevB.81.184101
Gao F, HY Xiao, and WJ Weber. 2011. "Ab initio molecular dynamics simulations of low energy recoil events in ceramics ." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 269(14):1693-1697. doi:10.1016/j.nimb.2011.01.131
Gao F, WJ Weber, HY Xiao, and XT Zu. 2009. "Formation and properties of defects and small vacancy clusters in SiC: Ab initio calculations ." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267(18):2995-2998. doi:10.1016/j.nimb.2009.06.018
Gao F, YL Xie, SN Kerisit, LW Campbell, and WJ Weber. 2011. "Yield, variance and spatial distribution of electron–hole pairs in CsI." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 652(1):564-567. doi:10.1016/j.nima.2010.08.063
Gao Y, J Xue, D Zhang, Z Wang, C Lan, S Yan, Y Wang, F Xu, B Shen, and Y Zhang. 2009. "Damage Evolution in GaN Under MeV Heavy Ion Implantation." Journal of Vacuum Science and Technology B--Microelectronics and Nanometer Structures 27(6):2342-2346. doi:10.1116/1.3244591
Ishimaru M, IO Usov, Y Zhang, and WJ Weber. 2012. "Superlattice-Like Stacking Fault Array in Ion-Irradiated GaN." Philosophical Magazine Letters 92(1):49-55. doi:10.1080/09500839.2011.630686
Ishimaru M, Y Zhang, and WJ Weber. 2009. "Ion-beam-induced chemical disorder in GaN." Journal of Applied Physics 106(5):053513, 1-4. doi:10.1063/1.3212555
Ishimaru M, Y Zhang, and WJ Weber. 2011. "Radiation-induced Chemical Disorder in Covalent Materials." Mater. Res. Soc. Symp. Proc. Vol. 1298, Cambridge Press, New York. doi: 10.1557/opl.2011.46.
Jagielski J, L Thome, Y Zhang, CM Wang, A Turos, L Nowicki, K Pagowska, and I Jozwik. 2010. "Defect studies in ion irradiated AlGaN." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 268(11-12):2056-2059. doi:10.1016/j.nimb.2010.02.055
Jiang W, H Wang, I Kim, IT Bae, G Li, P Nachimuthu, Z Zhu, Y Zhang, and WJ Weber. 2009. "Response of Nanocrystalline 3C Silicon Carbide to Heavy-Ion Irradiation." Physical Review. B, Condensed Matter 80(16):Art. No.161301(R). doi:10.1103/PhysRevB.80.161301
Jiang W, H Wang, I Kim, Y Zhang, and WJ Weber. 2010. "Amorphization of nanocrystalline 3C-SiC irradiated with Si+ ions." Journal of Materials Research 25(12):2341-2348. doi:10.1557/JMR.2010.0311
Lan C, J Xue, Y Zhang, JR Morris, Z Zhu, Y Gao, Y Wang, S Yan, and WJ Weber. 2012. "Molecular dynamics simulations of ion range profiles for heavy ions in light targets." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 286:45-50. doi:10.1016/j.nimb.2012.01.020
Moreira PA, R Devanathan, and WJ Weber. 2010. "Atomistic Simulation of Track Formation by Energetic Recoils in Zircon." Journal of Physics. Condensed Matter 22:Art. No. 395008. doi: 10.1088/0953-8984/22/39/395008
Parish CM, PD Edmondson, Y Zhang, and MK Miller. 2011. "Direct Observation of Ion-irradiation-induced Chemical Mixing." Journal of Nuclear Materials 418(1):106-109. doi:10.1016/j.jnucmat.2011.07.035
Perez-Bergquist AG, FU Naab, Y Zhang, and LM Wang. 2011. "Etch-free Formation of Porous Silicon by High-energy Ion Irradiation." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 269(6):561-565. doi:10.1016/j.nimb.2011.01.009
Toulemonde M, WJ Weber, G Li, V Shutthanandan, P Kluth, T Yang, Y Wang, and Y Zhang. 2011. "Synergy of Nuclear and Electronic Energy Losses in Ion-irradiation Processes: the Case of Vitreous Silicon Dioxide." Physical Review B 83(5): Art. No. 054106. doi: 10.1103/PhysRevB.83.054106.
Toulemonde M, WJ Weber, G Li, V Shutthanandan, P Kluth, T Yang, Y Wang, and Y Zhang. 2011. "Synergy of Nuclear and Electronic Energy Losses in Ion-irradiation Processes: the Case of Vitreous Silicon Dioxide." PNNL-SA-77085, Pacific Northwest National Laboratory, Richland, WA.
Wang XJ, HY Xiao, XT Zu, and WJ Weber. 2011. "Study of cerium solubility in Gd2Ti2O7 by DFT + U calculations." Journal of Nuclear Materials 419(1-3):105-111.
Wang, XJ, HY Xiao, XT Zu, Y Zhang, and WJ Weber, 2013 "Ab initio molecular dynamics simulations of ion-solid interactions in Gd2Zr2O7 and Gd2Ti2O7." Journal of Materials Chemistry C 1(8): 1665-1673. doi: 10.1039/c2tc00192f
Wang XJ, HY Xiao, X Zu, and WJ Weber. 2012. "A DFT + U study of cerium solubility in La?Zr?O?." Journal of Nuclear Materials 424:69-74. doi:10.1016/j.jnucmat.2012.02.008
Weber WJ, and F Gao. 2010. "Irradiation-induced defect clustering and amorphization in silicon carbide." Journal of Materials Research 25(12):2349-2353.
Weber WJ, Y Zhang, and LM Wang. 2012. "Review of Dynamic Recovery Effects on Ion Irradiation Damage in Ionic-Covalentmaterials." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 277:1-5. doi:10.1016/j.nimb.2011.12.043
Weber WJ, Y Zhang, HY Xiao, and LM Wang. 2011. "Dynamic Recovery in Silicate-Apatite Structures Under Irradiation and Implications for Long-Term Immobilization of Actinides." RSC Advances 2:595-604. doi:10.1039/C1RA00870F
Xiang X, M Chen, Y Ju, XT Zu, LM Wang, and Y Zhang. 2010. "N-TiO2 nanoparticles embedded in silica prepared by Ti ion implantation and annealing in nitrogen." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 268(9):1440-1445.
Xiao HY, and WJ Weber. 2011. "Oxygen Vacancy Formation and Migration in CexTh?_xO? Solid Solution." Journal of Physical Chemistry B 115(20):6524-6533. doi:10.1021/jp202016s
Xiao HY, and WJ Weber. 2011. "Pressure Induced Structural Transformation in Gd2Ti2O7 and Gd2Zr2O7." Journal of Physics. Condensed Matter 23(3):035501 - 035506. doi:10.1088/0953-8984/23/3/035501
Xiao HY, F Gao, and WJ Weber. 2009. "Ab initio investigation of phase stability of Y2Ti2O7 and Y2Zr2O7 under high pressure." Physical Review. B, Condensed Matter and Materials Physics 80(21):Art. No. 212102. doi:10.1103/PhysRevB.80.212102
Xiao HY, F Gao, and WJ Weber. 2010. "Threshold displacement energies and defect formation energies in Y2Ti2O7." Journal of Physics: Condensed Matter 22 (41): 415801. doi:10.1088/0953-8984/22/41/415801
Xiao HY, FX Zhang, F Gao, M Lang, RC Ewing, and WJ Weber. 2010. "Zirconate pyrochlores under high pressure." Physical Chemistry Chemical Physics. PCCP 12(39):12472-12477. doi:10.1039/c0cp00278j
Xiao HY, Y Zhang, and WJ Weber. 2011. "Trapping and diffusion of fission products in ThO2 and CeO2." Journal of Nuclear Materials 414:464-470. doi:10.1016/j.jnucmat.2011.05.037
Xiao HY, Y Zhang, and WJ Weber. 2012. "Enhanced Electronic Conductivity by Controlled Self-Doping in Pyrochlores." Physical Chemistry Chemical Physics. PCCP 14(18):6556-6560. doi:10.1039/C2CP40744B
Xiao HY, Y Zhang, and WJ Weber. 2012. "Impact of Point Defects on Electronic Structure in Y?Ti?O?." RSC Advances 2:7235-7240. doi:10.1039/C2RA21099A
Xiao HY, Y Zhang, LL Snead, V Shutthanandan, HZ Xue, and WJ Weber. 2012. "Near-surface and bulk behavior of Ag in SiC." Journal of Nuclear Materials 420(1-3):123-130.
Xue H, Y Zhang, Z Zhu, W Zhang, IT Bae, and WJ Weber. 2012. "Damage Profiles and Ion Distribution in Pt-irradiated SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 286:114-118. doi:10.1016/j.nimb.2012.02.014
Yu J, R Devanathan, and WJ Weber. 2009. "First-principles study of defects and phase transition in UO2." Journal of Physics. Condensed matter 21(43):Art. No. 435401. doi:10.1088/0953-8984/21/43/435401
Zhang J, M Lang, RC Ewing, R Devanathan, WJ Weber, and M Toulemonde. 2010. "Nanoscale Phase Transitions under Extreme Conditions within an Ion Track." Journal of Materials Research 25(7):1344-1351.
Zhang, Y, J Jagielski, I-T Bae, X Xiang, L Thome, G Balakrishnan, DM Paul, and WJ Weber. 2010. Damage evolution in Au-implanted Ho2Ti2O7 titanate pyrochlores." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 268 (19): 3009-3013. doi: 10.1016/j.nimb.2010.05.029
Zhang Y, M Ishimaru, J Jagielski, W Zhang, Z Zhu, LV Saraf, W Jiang, L Thome, and WJ Weber. 2010. "Damage and Microstructure Evolution in GaN under Au Ion Irradiation." Journal of Physics D. Applied Physics 43(8):085303. doi:10.1088/0022-3727/43/8/085303
Zhang Y, M Ishimaru, T Varga, T Oda, CM Hardiman, H Xue, Y Katoh, S Shannon, and WJ Weber. 2012. "Nanoscale Engineering Of Radiation Tolerant Silicon Carbide." Physical Chemistry Chemical Physics. PCCP 14(38):13429-13436. doi:10.1039/C2CP42342A
Zhang Y, PD Edmondson, T Varga, SJ Moll, F Namavar, C Lan, and WJ Weber. 2011. "Structural Modification of Nanocrystalline Ceria by Ion Beams." Physical Chemistry Chemical Physics. PCCP 13(25):11946-11950. doi:10.1039/c1cp21335k
Zhang, Y, W Jiang, C Wang, F Namavar, PD Edmondson, Z Zhu, F Gao, J Lian, and WJ Weber. 2010. "Grain growth and phase stability of nanocrystalline cubic zirconia under ion irradiation." Physical Review B 82 (18): 184105. doi: 10.1103/PhysRevB.82.184105