Journal article
First-principles study of dislocations in hcp metals through the investigation of the (11(2)over-bar1) twin boundary
Physical review. B, v 84(18), p184101
07 Nov 2011
Abstract
Herein, we use first principles calculations to study the energy of the (11 (2) over bar1) twin boundary in Zr, Zn, Mg, Ti, and Be. This boundary is important for understanding the microyielding and damping of hexagonal close-packed metals. The (11 (2) over bar1) twin boundary is unique in that it is composed of-and can form by the glide of-basal dislocations nucleating at every c lattice parameter. The effect of the number of atoms between boundaries on the boundary energy, and the resulting lattice strains of the relaxed structures are quantified. It is shown that the energies obtained converge within 32-64 atoms/supercell. The structures with a higher second-order elastic constant term, c(44), also have higher boundary energies. It is further shown that the critical resolved shear stresses of the basal dislocations at 0 K, which make up the (11 (2) over bar1) twin, are so low as to be below the threshold of the first principles calculations.
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Details
- Title
- First-principles study of dislocations in hcp metals through the investigation of the (11(2)over-bar1) twin boundary
- Creators
- Nina J. Lane - Drexel UniversitySergei I. Simak - Linköping UniversityArkady S. Mikhaylushkin - Linköping UniversityIgor A. Abrikosov - Linköping UniversityLars Hultman - Linköping UniversityMichel W. Barsoum - Drexel University
- Publication Details
- Physical review. B, v 84(18), p184101
- Publisher
- Amer Physical Soc
- Number of pages
- 7
- Grant note
- Foundation for Strategic Research (SSF); Swedish Foundation for Strategic Research Research Council (VR); Swedish Research Council Government Strategic Research Area Grant in Materials Science DGE-0654313 / National Science Foundation; National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000296862800003
- Scopus ID
- 2-s2.0-82455209497
- Other Identifier
- 991019167743104721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter