Ab initio study of screw dislocations in Mo and Ta:: A new picture of plasticity in bcc transition metals

We report the first ab initio density-functional study of (Ill)screw dislocation cores in the bce transition metal Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to the presently accepted picture based on continuum and interatomic potentials. Core energy scales in this new picture are in much better agreement with the Peierls energy barriers to dislocation motion suggested by experiments.