Understanding Prismatic Dislocation Loops in Mg by means of large-scale ab-initio simulations

Abstract eng:
Partial dislocation loops of different sizes have been studied with the novel Coarse-Graining Density Functional Theory method (CG-DFT). The CG-DFT method uses a combination of a linear scaling technique in addition to a coarse-grained description achieving a sublinear scaling with respect to the number of electrons in the system. This ability allows us to study Partial Dislocation Loops (PDLs) in Magnesium (Mg) including the true and long range elastic effect with quantum mechanics. The binding energy of loops of different size were measured for cell sizes including approximately 100,000 atoms. Our simulations reveal that vacancies tend to collapse in cluster of vacancies leading to the formation of nanovoids and ultimately to PDLs.

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