Ab initio study of the propagation of a supersonic 2-crowdion in fcc Al

EA Korznikova, VV Shunaev, IA Shepelev… - Computational Materials …, 2022 - Elsevier
EA Korznikova, VV Shunaev, IA Shepelev, OE Glukhova, SV Dmitriev
Computational Materials Science, 2022Elsevier
A crowdion is an interstitial atom embedded in a close-packed atomic row of a crystal lattice,
it is very mobile and efficient in transferring energy and mass during plastic deformation, ion
implantation, irradiation and other high-energy influences. Recently it was shown that the
supersonic motion of an interstitial atom can be realized either by classical crowdion, or by a
2-crowdion, when not one, but two atoms have a high speed simultaneously. Usually static
crowdions are studied using the ab initio approach, and moving excitations are modeled by …
Abstract
A crowdion is an interstitial atom embedded in a close-packed atomic row of a crystal lattice, it is very mobile and efficient in transferring energy and mass during plastic deformation, ion implantation, irradiation and other high-energy influences. Recently it was shown that the supersonic motion of an interstitial atom can be realized either by classical crowdion, or by a 2-crowdion, when not one, but two atoms have a high speed simultaneously. Usually static crowdions are studied using the ab initio approach, and moving excitations are modeled by the molecular dynamics method. This work presents a pioneering ab initio study of a supersonic 2-crowdion. The evolution of the electron density distribution during the motion of 2-crowdions with different supersonic speeds is analyzed. The results confirm a new mechanism of mass transfer by supersonic 2-crowdions.
Elsevier
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