UKAEA Journals

Showing 1 - 10 of 11 Journals Results
2021
UKAEA-CCFE-PR(21)01

The ability of a body-centered cubic metal to deform plastically is limited by the thermally activated glide motion of screw dislocations, which are line defects with a mobility exhibiting complex dependence on temperature, stress, and dislocation segment length. We derive an analytical expression for the velocity of dislocation glide, based on a s…

Preprint
2019
UKAEA-CCFE-PR(19)37

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 …

Preprint Published
2018
UKAEA-CCFE-PR(18)38

Conventional linear elasticity theory predicts the strain fields of a dislocation core to diverge, whereas it is known from atomistic simulations that strains at dislocation cores remain finite. We present an analytical solution to a generalised, variational Peierls-Nabarro model of edge dislocation displacement fields that features a finite core w…

Preprint Published
2018
UKAEA-CCFE-PR(18)7

The line tension model of obstacle hardening is modified to account for the thermally activated, kink-limited glide of 1=2h111i screw dislocations, allowing application to the plastic flow of bcc metals. Using atomistically-informed dislocation mobility laws, Frenkel-Kontorova simulations and a simplified dislocation obstacle model, we identify a …

Preprint Published
2017
CCFE-PR(17)44

The low temperature diffusivity of nanoscale crystal defects, where quantum mechanical fluctuations are known to play a crucial role, are essential to interpret measurements of irradiated microstructures conducted at cryogenic temperatures. Using density functional theory calculations, quantum heat bath molecular dynamics and open quantum systems t…

Preprint Published
2017
CCFE-PR(17)57

Quantum dynamics within solids is usually restricted to low mass particles such as electrons and muons, or single atoms of light elements such as hydrogen. In this letter we report observation of the quantum-assisted motion of self-interstitial atom clusters in tungsten (each of mass 184 Da), travelling distances of several nanometres between trapp…

Preprint
2016
CCFE-PR(16)39

Vacancy-mediated climb models cannot account for the fast, direct coalescence of dislocation loops seen experimentally. An alternative mechanism, self climb, allows prismatic dislocation loops to move away from their glide surface via pipe diffusion around the loop perimeter, independent of any vacancy atmosphere. Despite the known importance of se…

Preprint Published
2015
CCFE-PR(15)77

Classical phonon scattering calculations predict the drag force acting on defects and dislocations rises linearly with temperature, in direct contradiction with molecular dynamics simulations that find the drag force to be independent of temperature for nanoscale defects. Using the Mori-Zwanzig projection technique,with no recourse to elasticity or…

Preprint Published
2014

Highly mobile crystal defects such as crowdions and prismatic dislocation loops exhibit an anomalous temperature independent mobility unexplained by phonon scattering analysis. Using a projection operator, without recourse to elasticity, we derive analytic expressions for the mobility of highly mobile defects and dislocations which may be efficient…

Published
2013

Through multiscale analysis of the adjoint Fokker-Planck equation, strict bounds are derived for the center of mass diffusivity of an overdamped harmonic chain in a periodic potential, often known as the discrete Frenkel-Kontorova model. Significantly, it is shown that the free energy barrier is a lower bound to the true finite temperature migratio…

Published