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Experimental approach and atomistic simulations to investigate the radiation tolerance of complex oxides: Application to the amorphization of pyrochlores

G. Sattonnay 1 L. Thomé 2 N. Sellami 1 I. Monnet 3 C. Grygiel 3 C. Legros 1 R. Tetot 1
1 ICMMO - Institut de Chimie Moléculaire et des Matériaux d'Orsay
2 CSNSM PCI
CSNSM - Centre de Sciences Nucléaires et de Sciences de la Matière
3 CIMAP - UMR 6252 - Centre de recherche sur les Ions, les MAtériaux et la Photonique
Abstract : Both experimental approach and atomistic simulations are performed in order to investigate the influence of the composition of pyrochlores on their radiation tolerance. Therefore, Gd2Ti2O7 and Gd2Zr2O7 were irradiated with 4 MeV Au and 92 MeV Xe ions in order to study the structural changes induced by low and high-energy irradiations. XRD results show that, for both irradiations, the structural modifications are strongly dependent on the sample composition: Gd2Ti2O7 is readily amorphized, whereas Gd2Zr2O7 is transformed into a radiation-resistant anion-deficient fluorite structure. Using atomistic simulations with new interatomic potentials derived from the SMTB-Q model, the lattice properties and the defect formation energies were calculated in Gd2Ti2O7 and Gd2Zr2O7. Calculations show that titanates have a more covalent character than zirconates. Moreover, in Gd2Ti2O7 the formation of cation antisite defects leads to strong local distortions around Ti-defects and to a decrease of the Ti coordination number, which are not observed in Gd2Zr2O7. Thus, the radiation resistance is related to the defect stability: the accumulation of structural distortions around Ti-defects could drive the Gd2Ti2O7 amorphization induced by irradiation. 2014 Elsevier B.V. All rights reserved
Keywords : Ion irradiation Pyrochlores X-ray diffraction Atomistic simulation
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Conference papers
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http://hal.in2p3.fr/in2p3-00937385
Contributor : Christine Hadrossek <>
Submitted on : Tuesday, January 28, 2014 - 12:13:50 PM
Last modification on : Thursday, February 25, 2021 - 9:04:02 AM

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G. Sattonnay, L. Thomé, N. Sellami, I. Monnet, C. Grygiel, et al.. Experimental approach and atomistic simulations to investigate the radiation tolerance of complex oxides: Application to the amorphization of pyrochlores. 17th International Conference on Radiation Effects in Insulators (REI), 2013, Helsinki, Finland. pp.228-233, ⟨10.1016/j.nimb.2013.09.029⟩. ⟨in2p3-00937385⟩

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