Eleanor E. Jay

TL;DR: This work shows that a genetic algorithm in conjunction with molecular dynamics can be employed to elucidate diffusion mechanisms in systems such as LLTO, and provides evidence that there is a three-dimensional percolated network of Li diffusion pathways.

TL;DR: In this article, the authors present the results of a combination of static and dynamic simulations employing empirical potentials, investigating the structures of dislocations in UO 2 and show how the dislocation core structure influences the rate of O 2− and U 4+ diffusion along the dislocations (i.e. pipe diffusion).

TL;DR: In this article, a set of classical pair potentials have been employed to examine simulated radiation damage cascades in the fluorapatite structure, and regions of damage were assessed for their ability to recover and the effect that damage has on the important structural units defining the crystal structure, namely phosphate tetrahedra and calcium meta-prisms.

TL;DR: Molecular dynamics simulations, used in conjunction with a set of classical pair potentials, have been employed to investigate the transport of fluorine in fluorapatite and a new coupled interstitial migration mechanism is identified with a migration activation energy of 0.55 eV.

TL;DR: In this paper, a static lattice technique is used to model the different configurations that the Ca ions can exhibit over these Ca(4) 6 a cation sites, and all possible configurations in the single primitive unit cell and a hexagonal supercell 3 h × 1 × 1 have been generated, along with configurationally averaged structures that exhibit the experimentally reported R 3 c symmetry.