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Structural dynamics of Schottky and Frenkel defects in ThO 2 : a density-functional theory study

2022; Royal Society of Chemistry; Volume: 10; Issue: 4 Linguagem: Inglês

10.1039/d1ta10072f

2050-7488

Samuel Moxon, Jonathan M. Skelton, Joshua S. Tse, Joseph M. Flitcroft, Atsushi Togo, David J. Cooke, Da Silva, Robert M. Harker, Mark T. Storr, Stephen C. Parker, Marco Molinari,

Nuclear materials and radiation effects

First-principles modelling is used to study the intrinsic Schottky and Frenkel defects in ThO 2 and their impact on the structural dynamics and thermal transport.