UKAEA Journals

Showing 1 - 10 of 95 Journals Results
2021
UKAEA-CCFE-PR(21)33

Prediction of material performance in fusion reactor environments relies on computational modelling, and will continue to do so until the first generation of fusion power plants come on line and allow long-term behaviour to be observed. In the meantime, the mode…

Preprint
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
2020
UKAEA-CCFE-PR(20)141

Using ab initio density function theory calculations, we have determined the structure of self-interstitial atom (SIA) defects in the most commonly occurring face-centred cubic (FCC) metals. The most stable SIA defects in Al, Ca, Ni, Cu, Pd and Ag are the {100} dumbbells whereas octahedral SIA configurations have the lowest energy in Pt, R…

Preprint Published
2020
UKAEA-CCFE-PR(20)113

Combining spatially resolved X-ray Laue diffraction with atomic-scale simulations, we observe how ion-irradiated tungsten undergoes a series of non-linear structural transformations with increasing irradiation exposure. Nanoscale defect-induced deformations accumulating above 0.02 displacements per atom (dpa) lead to highly fluctuating strains at ~…

Preprint Published
2020
UKAEA-CCFE-PR(20)108

We performed ab initio density functional theory simulations of 1/2{111} interstitial dislocation loops, closed and open vacancy loops, {100} interstitial loops and voids in tungsten, using simulation cells involving from 2000 to 2700 atoms. The size of the loops transcends the microscopic scale and reaches the mesoscopic scale where as…

Preprint
2020
UKAEA-CCFE-PR(20)105

Dislocation climb is an important high temperature process of metals plasticity, responsible for phenomena such as creep, swelling, or hardening. Climb is defined by the ability of dislocations to leave their original glide plane by interaction with point defects. As such, dislocation climb is controlled by point defect diffusion/absorption/emis…

Preprint Purchase
The published version of this paper is currently under embargo and will be available on 02/09/2022
2020
UKAEA-CCFE-PR(20)79

Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substitutional Cr atom in ferromagnetic bcc Fe is approximately 18% larger than the volume of a host Fe atom, whereas the volume of a substitutional Fe atom in antiferromagnetic…

Preprint
2020
UKAEA-CCFE-PR(20)74

The impacts of ions and neutrons in metals causes cascades of atomic collisions that expand and shrink, leaving microstructure defect debris, i.e. interstitial or vacancy clusters or loops of different sizes. In [A. De Backer, A. E. Sand, K. Nordlund, L. Lun´eville, D. Simeone, and S. L. Dudarev. EPL, 115(2):26001, 2016.], we described a method…

Preprint Published
2020
UKAEA-CCFE-PR(20)72

Self-ion bombardment of pure tungsten with ion energies of 2 MeV is used to mimic the defects created by neutrons in a fusion reactor. Electron microscopy is used to characterize the microstructure of samples. Thermal Desorption Spectrometry (TDS) is performed on deuterium implanted samples in order to estimate deuterium inventory as function of…

Preprint
2019
UKAEA-CCFE-PR(20)128

It has been long hypothesized that the structure of a material bombarded by energetic particles might approach a certain asymptotic steady state in the limit of high exposure to irradiation. There is still no definitive verdict regarding the validity of this hypothesis or the conditions where it applies. To clarify this, we explore a highly simplif…

Preprint Published