1. Introduction
The development of radiation resistant and low-activation
materials is a key factor for a practical fusion reactor design.
Plastic behavior of iron and tungsten and their high-temperature
plasticity are essential for they are considered as fusion materials
due to their swelling resistance and low activation under neutron
irradiation conditions. Hydrogen and helium are unavoidable in
fusion materials because fusion neutrons energy is above the
(n,a)-reaction threshold. Due to the low solubility, helium atoms
precipitate to form He-bubbles which strongly interact with the
dislocations responsible for the plastic deformation [1]. Helium
bubbles diffuse to the grain boundaries and cause embrittlement
over a broad temperature range. Helium and hydrogen also
impede the recombination of point defects which may lead to
swelling and mechanical degradation.
Positron lifetime spectroscopy is a powerful tool to study
defects in solids and positron lifetimes calculations is a valuable
technique for distinguishing between various types of defects.
In homogeneous defect-free media positrons are delocalised and
annihilate with a rate characteristic for the given material. At
open-volume defects and dislocations, the potential sensed by the
positron is lowered due to reduction in the Coulomb repulsion. As
a result, the positron is localised at the defect with lower energy
and its lifetime is longer than that of delocalised positron. This process is called positron trapping and it is a proven model based
on the two-component density functional theory (DFT) [2].
In this paper, we investigate vacancies, /100S edge and (1/2)
/111S screw dislocations, and their interaction in two underlying
fusion materials Fe and W by means of positron lifetime
quantum-mechanical calculations. We simulate the (1/2)/111S
screw dislocation with added radial dilation to the displacement
field which is due to the volume expansion associated with the
dislocation. It arises from second-order elasticity effects near the
dislocation core and was first proposed in a theoretical model by
Seeger and Haasen [3]. As far as we know, this radial displacement
was never investigated prior to this study in the case of
positron trapping in (1/2)/111S screw dislocation. We found
that for (1/2)/111S screw dislocation the radial dilation of
lattice associated with second order elasticity theory essentially
increases calculated positron lifetime values.