The Influence of Lattice Misfit on the Atomic Structures and Defect Energetics of Face Centered CubicBody Centered Cubic Interfaces Academic Article uri icon

abstract

  • Using tunable interatomic potentials, the lattice misfits for a fccbcc metal system have been varied in atomistic models, while keeping other properties essentially unchanged. The procedure and the fitting results of such tunable interatomic potentials for fccbcc systems are presented. Varying lattice misfits were found to significantly alter the atomic structure of fccbcc interfaces in KurdjumovSachs crystallographic orientation. Defect formation energies at the interfaces were calculated. For vacancies, in general, high numbers of low energy sites are associated with high dislocation junction densities. For interstitials, the formation energies are all substantially below the bulk value, regardless of lattice misfits. These results are relevant to understanding the sink strength of interfaces with different atomic structures.

published proceedings

  • Journal of Engineering Materials and Technology

author list (cited authors)

  • Liu, X., Hoagland, R. G., Demkowicz, M. J., Nastasi, M., & Misra, A.

publication date

  • January 1, 2012 11:11 AM