Abstract
A method for calculating the static displacements of lattice atoms near a defect atom is presented and applied to carbon occupying the octahedral site in α-iron. The interaction between lattice atoms and the defect is assumed to extend to second neighbors, but a defect-lattice atom interatomic potential is neither assumed nor constructed. Instead the displacements of the first and second neighbors of the defect atom are treated as adjustable parameters, which can be determined experimentally, and the displacement field is calculated as a function of these parameters. A central, two-body Morse potential is used to describe the interaction of lattice atoms, and the lattice atom displacements are calculated for both harmonic and anharmonic (quartic) approximations of the potential. The latter calculation requires an iterative procedure that obtains self-consistent anharmonic displacements without sacrificing the convenience of the matrix inversion technique that is used to solve the harmonic problem.
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