Semidiscrete Variational Peierls Framework for Dislocation Core Properties Export

@article{citeulike:4371775, abstract = {The classic Peierls theory of dislocations is critically examined and shown to contain a number of inconsistencies. For narrow core dislocations; as in Si; the classic theory leads to gross overestimation of the barrier to dislocation motion. We present a new; semidiscrete theory which corrects the inconsistencies of the classic theory; and gives results remarkably similar to actual atomistic calculations; both qualitatively and quantitatively. Our theory provides a link between accurate nanometer-scale quantum mechanical calculations of the dislocation core energetics to mesoscale continuum descriptions.}, author = {Bulatov, Vasily V. and Kaxiras, Efthimios}, citeulike-article-id = {4371775}, citeulike-linkout-0 = {http://dx.doi.org/10.1103/PhysRevLett.78.4221}, citeulike-linkout-1 = {http://link.aps.org/abstract/PRL/v78/i22/p4221_1}, citeulike-linkout-2 = {http://link.aps.org/pdf/PRL/v78/i22/p4221_1}, doi = {10.1103/PhysRevLett.78.4221}, journal = {Physical Review Letters}, keywords = {pfm, si}, month = {Jun}, number = {22}, pages = {4221--4224}, posted-at = {2009-04-21 12:24:56}, priority = {0}, publisher = {American Physical Society}, title = {Semidiscrete Variational Peierls Framework for Dislocation Core Properties}, url = {http://dx.doi.org/10.1103/PhysRevLett.78.4221}, volume = {78}, year = {1997} }

TY - JOUR ID - citeulike:4371775 L3 - citeulike-article-id:4371775 N2 - The classic Peierls theory of dislocations is critically examined and shown to contain a number of inconsistencies. For narrow core dislocations; as in Si; the classic theory leads to gross overestimation of the barrier to dislocation motion. We present a new; semidiscrete theory which corrects the inconsistencies of the classic theory; and gives results remarkably similar to actual atomistic calculations; both qualitatively and quantitatively. Our theory provides a link between accurate nanometer-scale quantum mechanical calculations of the dislocation core energetics to mesoscale continuum descriptions. IS - 22 JF - Physical Review Letters EP - 4224 TI - Semidiscrete Variational Peierls Framework for Dislocation Core Properties PB - American Physical Society VL - 78 SP - 4221 KW - pfm KW - si AU - Bulatov, Vasily AU - Kaxiras, Efthimios PY - 1997/Jun// UR - http://dx.doi.org/10.1103/PhysRevLett.78.4221 ER -