Non-universal structure of point defects in face-centred cubic metals

Non-universal structure of point defects in face-centred cubic metals

Non-universal structure of point defects in face-centred cubic metals 150 150 amit
UKAEA-CCFE-PR(20)141

Non-universal structure of point defects in face-centred cubic metals

Using textit{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 $langle 100rangle$ dumbbells whereas octahedral SIA configurations have the lowest energy in Pt, Rh and Th. The relative stability of defect configurations in Sr, Ir, Au, and Pb is less well defined, and calculations suggest that an SIA defect has the $langle 100rangle$ dumbbell structure in Sr and Ir, a $langle 110rangle$ crowdion/dumbbell structure in Au, and that it adopts an octahedral configuration in Pb. Both the octahedral and $langle 110rangle$ crowdion/dumbbell configurations imply that defects diffuse one-dimensionally. This is fundamentally different from the three-dimensional translation-rotational migration characterizing the mobility of a $langle 100rangle$ dumbbell. Elastic fields of point defects are defined by their elastic dipole tensors, which we compute for all the defect configurations. The magnetism of a $langle 100rangle$ dumbbell in ferromagnetic nickel appears to have little effect on its structure. The variation of energy and elastic field of an SIA defect in copper is investigated in detail along its migration pathway.

Collection:
Journals
Journal:
Physical Review Materials
Publisher:
APS (American Physical Society)
Published date:
01/11/2021