8 research outputs found
The atomic structure of large-angle grain boundaries and in and their transport properties
We present the results of a computer simulation of the atomic structures of
large-angle symmetrical tilt grain boundaries (GBs) (misorientation
angles \q{36.87}{^{\circ}} and \q{53.13}{^{\circ}}),
(misorientation angles \q{22.62}{^{\circ}} and \q{67.38}{^{\circ}}). The
critical strain level criterion (phenomenological criterion)
of Chisholm and Pennycook is applied to the computer simulation data to
estimate the thickness of the nonsuperconducting layer enveloping
the grain boundaries. The is estimated also by a bond-valence-sum
analysis. We propose that the phenomenological criterion is caused by the
change of the bond lengths and valence of atoms in the GB structure on the
atomic level. The macro- and micro- approaches become consistent if the
is greater than in earlier papers. It is predicted that the
symmetrical tilt GB \theta = \q{53.13}{^{\circ}} should demonstrate
a largest critical current across the boundary.Comment: 10 pages, 2 figure
Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungsten
The low-energy structures of irradiation-induced defects in materials have been studied extensively over several decades, as these determine the available modes by which a defect can diffuse or relax, and how the microstructure of an irradiated material evolves as a function of temperature and time. Consequently, many studies concern the relative energies of possible defect structures, and empirical potentials are commonly fitted to or evaluated with respect to these. But recently [S. L. Dudarev et al., Nucl. Fusion 58, 126002 (2018)], we have shown that other parameters of defects not directly related to defect energies, namely, their elastic dipole tensors and relaxation volumes, determine the stresses, strains, and swelling of reactor components under irradiation. These elastic properties of defects have received comparatively little attention. In this study, we compute relaxation volumes of irradiation-induced defects in tungsten using empirical potentials and compare to density functional theory results. Different empirical potentials give different results, but some clear potential-independent trends can be identified. We show that the relaxation volume of a small defect cluster can be predicted to within 10% from its point-defect count. For larger defect clusters, we provide empirical fits as a function of defect cluster size. We demonstrate that the relaxation volume associated with a single primary-damage cascade can be estimated from the primary knock-on atom energy. We conclude that while annihilation of defects invariably reduces the total relaxation volume of the cascade debris, there is still no conclusive verdict about whether coalescence of defects reduces or increases the total relaxation volume. Published under license by AIP Publishing.Peer reviewe