First-principles study of dislocations in hcp metals through the investigation of the (11(2)over-bar1) twin boundary

Funding Agencies|National Science Foundation|DGE-0654313|Foundation for Strategic Research (SSF)||Research Council (VR)||Government Strategic Research Area Grant in Materials Science||
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.

Simak, SergeyLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)sersi78 (author)
Mikhaylushkin, ArkadyLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)arkmi35 (author)
Abrikosov, IgorLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)igoab43 (author)
Hultman, LarsLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)larhu75 (author)
Barsoum, Michel WDrexel University (author)
Drexel UniversityTeoretisk Fysik (creator_code:org_t)

In:Physical Review B. Condensed Matter and Materials Physics: American Physical Society84:18, s. 184101-1098-01211550-235X

By the author/editor: Lane, Nina J; Simak, Sergey; Mikhaylushkin, A ...; Abrikosov, Igor; Hultman, Lars; Barsoum, Michel ...

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