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arxiv: 0808.2969 · v1 · submitted 2008-08-21 · ❄️ cond-mat.mtrl-sci

Electronic Selection Rules Controlling Dislocation Glide in bcc Metals

classification ❄️ cond-mat.mtrl-sci
keywords metalsrelationshipsdeformationdislocationselectronicscrewstructure-propertyatomistic
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The validity of the structure-property relationships governing the deformation behavior of bcc metals was brought into question with recent {\it ab initio} density functional studies of isolated screw dislocations in Mo and Ta. These existing relationships were semiclassical in nature, having grown from atomistic investigations of the deformation properties of the groups V and VI transition metals. We find that the correct form for these structure-property relationships is fully quantum mechanical, involving the coupling of electronic states with the strain field at the core of long $a/2<111>$ screw dislocations.

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