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2018
Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during prima…
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UKAEA-CCFE-PR(20)732018
The evolution of the defect microstructure in materials at high temperature is dominated by diffusion-mediated interactions between dislocations, vacancy clusters and surfaces. This gives rise to complex non-linear couplings between interstitial and vacancy-type dislocation loops, cavities and the field of diffusing vacancies that adiabatically …
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UKAEA-CCFE-PR(19)152020
Vacancy formation and migration control self-diffusion in pure crystalline materials, whereas irradiation produces high concentrations of vacancy and self-interstitial atom defects, exceeding by many orders of magnitude the thermal equilibrium concentrations. The defects themselves, and the extended dislocation microstructure formed under irradi…
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UKAEA-CCFE-PR(19)062020
For several decades, the striking contradiction between the Huang diffuse scattering experiments, resistivity recovery data, and predictions derived from density functional theory (DFT) remained one of the mysteries of defect physics in molybdenum. Since the nineteen seventies, observations of Huang X-ray diffuse scattering appeared to indicate …
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UKAEA-CCFE-PR(19)562019
Linear elasticity theory predicts a divergent strain field at the dislocation core, resulting from the continuum approximation breaking down at the atomic scale. We introduce a minimum model that includes elastic interactions and discrete lattice periodicity, and derive a set of equations that treat the core of an edge dislocation from a solely geo…
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UKAEA-CCFE-PR(19)442019
The low energy structures of irradiation-induced defects have been studied in detail, as these determine the available modes by which a defect can diffuse or relax. As a result, there are many studies concerning the relative energies of possible defect structures, and empirical potentials are commonly fitted to or evaluated with respect to these en…
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UKAEA-CCFE-PR(19)432019
Body-centered cubic metals and alloys irradiated by energetic particles form highly mobile prismatic dislocation loops with a/2 {111} -type Burgers vectors. We show how to simulate thermal diffusion of prismatic loops using a discrete dislocation dynamics approach that explicitly includes the stochastic forces associated with ambient thermal fluctu…
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UKAEA-CCFE-PR(19)402019
CALANIE (CALculation of ANIsotropic Elastic energy) program evaluates an elastic interaction correction to the total energy of a localized object, for example a defect in a solid material simulated using an {it ab initio} or molecular statics approach, resulting from the use of periodic boundary conditions. The correction, computed using a fully el…
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UKAEA-CCFE-PR(19)372019
The diffusion of defects in crystalline materials governs macroscopic behaviour in a wide range of processes, including alloying, precipitation, phase transformation, and creep. In real materials, intrinsic defects are unavoidably bound to static trapping centres such as impurity atoms, meaning that their diffusion is controlled by the de-trapping …
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UKAEA-CCFE-PR(19)172019
We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to merge them together. This gradually constructs a database of atomic configurations- a set of relevant defect …
Showing 31 - 40 of 116 UKAEA Paper Results