Abstract

Flexible boundary condition methods couple an isolated defect to a harmonically responding medium through the bulk lattice Green's function; in the case of an interface, interfacial lattice Green's functions. We present a method to compute the lattice Green's function for a planar interface with arbitrary atomic interactions suited for the study of line defect/interface interactions. The interface is coupled to two different semi-infinite bulk regions, and the Green's function for interface-interface, bulk-interface, and bulk-bulk interactions are computed individually. The elastic bicrystal Green's function and the bulk lattice Green's function give the interaction between bulk regions. We make use of partial Fourier transforms to treat in-plane periodicity. Direct inversion of the force constant matrix in the partial Fourier space provides the interface terms. The general method makes no assumptions about the atomic interactions or crystal orientations. We simulate a screw dislocation interacting with a (10 1̄ 2) twin boundary in Ti using flexible boundary conditions and compare with traditional fixed boundary conditions results. Flexible boundary conditions give the correct core structure with significantly less atoms required to relax by energy minimization. This highlights the applicability of flexible boundary conditions methods to modeling defect/interface interactions by ab initio methods.

Original languageEnglish (US)
Article number064115
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number6
DOIs
StatePublished - Aug 30 2010

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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