000202789 001__ 202789
000202789 005__ 20180913062810.0
000202789 0247_ $$2doi$$a10.1088/0965-0393/14/3/011
000202789 022__ $$a0965-0393
000202789 037__ $$aARTICLE
000202789 245__ $$aAnalysis and minimization of dislocation interactions with atomistic/continuum interfaces
000202789 260__ $$c2006
000202789 269__ $$a2006
000202789 336__ $$aJournal Articles
000202789 520__ $$aSpurious forces are shown to arise when dislocations interact with atom/continuum interfaces in some classes of multiscale models due to the use of linear elasticity in continuum descriptions of the material deformations and/or the singular dislocation fields. For Al, such forces can reach 500MPa for dislocations within a few Angstroms of the interface and can remain significant at distances of similar to 20 angstrom on the atomistic side and similar to 15 angstrom on the continuum side of the interface, inhibiting the creation of truly seamless coupling. Replacement of the continuum representation of the dislocation displacement fields by a 'template' of the full atomistic displacement fields within a radius of R-core = 50 angstrom is shown to significantly reduce the magnitude and range of the spurious forces. Implementation of the template method permits dislocations to approach within less than 10 angstrom of the interface from both atomistic and continuum sides, permitting higher accuracy in the multiscale simulations as well as reduced size of the atomistic region.
000202789 6531_ $$aaluminum
000202789 6531_ $$aatomistic simulations
000202789 6531_ $$acoupled atomistics
000202789 6531_ $$afinite-element
000202789 6531_ $$amechanics
000202789 6531_ $$amodel
000202789 6531_ $$amolecular-dynamics
000202789 6531_ $$aplastic-deformation
000202789 6531_ $$aquasi-continuum method
000202789 700__ $$aDewald, M.
000202789 700__ $$0246474$$aCurtin, W. A.$$g211624
000202789 773__ $$j14$$q497-514$$tModelling And Simulation In Materials Science And Engineering
000202789 909C0 $$0252513$$pLAMMM$$xU12614
000202789 909CO $$ooai:infoscience.tind.io:202789$$pSTI$$particle
000202789 937__ $$aEPFL-ARTICLE-202789
000202789 970__ $$adewald_analysis_2006/LAMMM
000202789 973__ $$aOTHER$$rREVIEWED$$sPUBLISHED
000202789 980__ $$aARTICLE