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Title: Ion Tracks and Microstructures in Barium Titanate Irradiated with Swift Heavy Ions: A Combined Experimental and Computational Study

Tetragonally structured BaTiO3 single crystals were irradiated using 635 MeV 238U+ ions to fluences of 1E7, 5E10 and 1.4E12 ions/cm2 at room temperature. Subsequent sample characterizations were performed using ion channeling, x-ray diffraction (XRD), helium ion microscopy, and transmission electron microscopy. The results show that there are lattice relaxation and recovery of pre-existing defects in the irradiated samples. Various structures representing different regimes of electronic and nuclear interactions along the ion track are observed. The track on the surface has an amorphous core of up to ~10 nm in diameter, surrounded by a strained lattice structure. The core size is roughly proportional to the square root of the electronic stopping power. Satellite-like defects around the core are also present. The ring of cubic phase expected to form around the amorphous core does not appear, probably due to a reversible phase transition as confirmed by an in-situ XRD study. Modeling and simulation are also attempted to interpret the data and gain physical insights. We have developed a partial charge model for cubic BaTiO3 that reproduces its lattice constants, elastic constants, and melting temperature. Using the interatomic potential, we have performed molecular dynamics simulations of the irradiation damage in BaTiO3. The resultsmore » show that an amorphous track of ~1.2 nm in radius forms under thermal energy deposition at dE(T)/dx = 5 keV/nm. At 20 keV/nm, the radius increases to ~4.5 nm with an order of magnitude increase in the number of defects. The simulation also reveals details of the bonding environments and shows that the amorphous zones produced at different dE(T)/dx values have different densities. The combined experimental and computational data suggest that there is a significant interfacial recrystallization of the as-created amorphous cores during the cooling-down stage of thermal spikes.« less
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Publication Date:
OSTI Identifier:
Report Number(s):
44713; KC0201020
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Materialia, 61(20):7904-7916
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
Country of Publication:
United States
Swift heavy ion irradiation; ion track; molecular dynamics simulation; barium titanate; Environmental Molecular Sciences Laboratory