Lattice Green function for extended defect calculations : Computation and error estimation with long-range forces

@inproceedings{Trinkle2008LatticeGF,
  title={Lattice Green function for extended defect calculations : Computation and error estimation with long-range forces},
  author={Dallas R. Trinkle},
  year={2008}
}
Computing the atomic geometry of lattice defects—e.g., point defects, dislocations, crack tips, surfaces, or boundaries—requires an accurate coupling of the local deformations to the long-range elastic field. Periodic or fixed boundary conditions used by classical potentials or density-functional theory may not accurately reproduce the correct bulk response to an isolated defect; this is especially true for dislocations. Flexible boundary conditions have been developed to produce the correct… CONTINUE READING

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