Dislocation content of grain boundary phase junctions and its relation to grain boundary excess properties

Frolov, T.; Medlin, D. L.; Asta, M.

doi:10.1103/physrevb.103.184108

Dislocation content of grain boundary phase junctions and its relation to grain boundary excess properties

Journal Article · Wed May 19 00:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.184108· OSTI ID:1828025

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Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Univ. of California, Berkeley, CA (United States)

In this work, we analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB disconnections have been characterized for a variety of interfaces, GB phase junctions formed by GBs with different structures and different numbers of excess atoms have not been previously studied. We apply a general Burgers circuit analysis to calculate the Burgers vectors b of junctions in two Σ5 Cu boundaries previously simulated with molecular dynamics. The Burgers vectors of these junctions cannot be described by the displacement shift complete (DSC) lattice alone. We show that, in general, the normal component of b is not equal to the difference in the GB excess volumes but contains another contribution from the numbers of GB atoms per unit area ΔN* required to transform one GB phase into another. In the boundaries studied, the latter component dominates and even changes the sign of b. We derive expressions for the normal and tangential components of b in terms of the DSC lattice vectors and the non-DSC part due to ΔN* and additional GB excess properties, including excess volume and shears. These expressions provide a connection between GB phase transformations driven by the GB free energy difference and the motion of GB junctions under applied normal and shear stresses. The proposed analysis quantifies b and therefore makes it possible to calculate the elastic part of the energy of these defects, evaluate their contribution to the nucleation barrier during GB phase transformations, and treat elastic interactions with other defects.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0003525; AC52-07NA27344

OSTI ID:: 1828025

Alternate ID(s):: OSTI ID: 1860829

Report Number(s):: SAND--2021-5439J; 695997

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 18 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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