CALANIE: anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions

CALANIE: anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions

CALANIE: anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions 150 150 UKAEA Opendata
UKAEA-CCFE-PR(19)40

CALANIE: anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions

CALANIE (CALculation of ANIsotropic Elastic energy) program evaluates an elastic interaction correction to the total energy of a localized object, for example a defect in a solid material simulated using an {it ab initio} or molecular statics approach, resulting from the use of periodic boundary conditions. The correction, computed using a fully elastically anisotropic Green’s function formalism, arises from the elastic interaction between a defect and its own periodically translated images. The field of elastic displacements produced by the defect is described in the elastic dipole approximation. Applications of the method are illustrated by two case studies, one involving an textit{ab initio} investigation of point defects and vacancy migration in FCC gold, and another a molecular statics simulation of a dislocation loop. We investigate the convergence of the method as a function of the simulation cell size, and note the particular significance of elastic correction in the limit where the size of the defect is comparable with the size of the simulation cell.

Collection:
Journals
Journal:
Computer Physics Communications
Publisher:
Elsevier
Published date:
26/12/2019