Dislocation core field.II. Screw dislocation in iron

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چکیده

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First-principles Calculation on Core Structures and Peierls Stress of a Screw Dislocation in BCC Iron

Predicting atomistic properties of a dislocation is a first step toward an understanding of plastic behavior of materials, in particular BCC metals. The core structure and Peierls stress of a screw dislocation in BCC iron have been determined using the first-principles calculations based on the density functional theory with the large-scale supercell containing 231 atoms. For the a0/2[111] scre...

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ژورنال

عنوان ژورنال: Physical Review B

سال: 2011

ISSN: 1098-0121,1550-235X

DOI: 10.1103/physrevb.84.224107