000015369 001__ 15369
000015369 005__ 20161115100219.0
000015369 04107 $$aeng
000015369 046__ $$k2016-08-21
000015369 100__ $$aPonga, Mauricio
000015369 24500 $$aUnderstanding Prismatic Dislocation Loops in Mg by means of large-scale ab-initio simulations

000015369 24630 $$n24.$$p24th International Congress of Theoretical and Applied Mechanics - Book of Papers
000015369 260__ $$bInternational Union of Theoretical and Applied Mechanics, 2016
000015369 506__ $$arestricted
000015369 520__ $$2eng$$aPartial 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.

000015369 540__ $$aText je chráněný podle autorského zákona č. 121/2000 Sb.
000015369 653__ $$a

000015369 7112_ $$a24th International Congress of Theoretical and Applied Mechanics$$cMontreal (CA)$$d2016-08-21 / 2016-08-26$$gICTAM2016
000015369 720__ $$aPonga, Mauricio
000015369 8560_ $$ffischerc@itam.cas.cz
000015369 8564_ $$s105405$$uhttps://invenio.itam.cas.cz/record/15369/files/TS.SM10-6.02.pdf$$yOriginal version of the author's contribution as presented on CD,  page 2522, code TS.SM10-6.02
.
000015369 962__ $$r13812
000015369 980__ $$aPAPER