Phys. Rev. Lett. 84, 1499–1502 (2000)Ab Initio Study of Screw Dislocations in Mo and Ta: A New Picture of Plasticity in bcc Transition MetalsReceived 9 August 1999; published in the issue dated 14 February 2000 We report the first ab initio density-functional study of 〈111〉 screw dislocation cores in the bcc transition metals 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. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.84.1499
DOI:
10.1103/PhysRevLett.84.1499
PACS:
62.20.Fe, 61.72.Lk
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