Order Parameter and Connectivity Topology Analysis of Crystalline Ceramics for Nuclear Waste Immobilisation

(2014). Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization. General rights This document is made available in accordance with publisher policies. Please cite only the published version using the reference above. Full terms of use are available: Explore Bristol Research is a digital archive and the intention is that deposited content should not be removed. However, if you believe that this version of the work breaches copyright law please contact [email protected] and include the following information in your message: • Your contact details • Bibliographic details for the item, including a URL • An outline of the nature of the complaint On receipt of your message the Open Access Team will immediately investigate your claim, make an initial judgement of the validity of the claim and, where appropriate, withdraw the item in question from public view. Abstract We apply bond order and topological methods to the problem of analysing the results of radiation damage cascade simulations in ceramics. Both modified Steinhardt local order and connectivity topology analysis techniques provide results that are both translationally and rotationally invariant and which do not rely on a particular choice of a reference structure. We illustrate the methods with new analyses of molecular dynamics simulations of single cascades in the pyrochlores Gd2Ti2O7 and Gd2Zr2O7 similar to those reported previously (Todorov et al 2006 J. Phys Condes. Mat. 18 2217). Results from the Steinhardt and topology analyses are consistent, while often providing complementary information, since the Steinhardt parameters are sensitive to changes in angular arrangement even when the overall topological connectivity is fixed. During the highly non-equilibrium conditions at the start of the cascade, both techniques reveal significant localised transient structural changes and variation in the cation-connectivity. After a few picoseconds, the connectivity is largely fixed, while the order parameters continue to change. In the zirconate there is a shift to the anion disordered system while in the titanate there is substantial reversion and healing back to the parent pyrochlore structure.