Radiation damage effects in amorphous zirconolite

Diver, A.; Dicks, Oliver A.; Todorov, Ilian T.; Elena, Alin M.; Trachenko, Kostya

doi:10.1016/j.jnucmat.2020.152654

Cited by 2 publications

(1 citation statement)

References 29 publications

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“…These techniques have recently been applied to understanding the structure of amorphous zircon (ZrSiO 4) under radioactive bombardment, with simulation cells containing more than ten million atoms [56,57]. It is clear from this work that the amorphous state spreads the damage due to the bombardment over a larger number of atoms than the crystalline state (figure 2), and that this is not visible from experimental quantities like the pair-distribution function gfalse(rfalse) and more detailed analysis of coordination statistics are needed to characterize the damage fully.…”

Section: Applicationsmentioning

confidence: 99%

Review: understanding the properties of amorphous materials with high-performance computing methods

Christie

2023

Phil. Trans. R. Soc. A.

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Amorphous materials have no long-range order in their atomic structure. This makes much of the formalism for the study of crystalline materials irrelevant, and so elucidating their structure and properties is challenging. The use of computational methods is a powerful complement to experimental studies, and in this paper we review the use of high-performance computing methods in the simulation of amorphous materials. Five case studies are presented to showcase the wide range of materials and computational methods available to practitioners in this field. This article is part of a discussion meeting issue ‘Supercomputing simulations of advanced materials’.

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