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Lattice trapping of cracks in Fe using an interatomic potential derived from experimental data and ab initio calculations

Publication ,  Conference
Farkas, D; Mehl, MJ; Papaconstantopoulos, DA
Published in: Materials Research Society Symposium - Proceedings
January 1, 2001

A recent approach which combines first-principles and experimental data to produce highly accurate and reliable interatomic potentials is tested for the case of bcc and fcc Fe. The Embedded-Atom-like potential accurately reproduces the basic equilibrium properties of bcc Fe, including elastic constants, phonon properties, and vacancy formation energies, as well as the correct relative stability of structures with coordination numbers ranging from 12 to 4. This potential was used in a simulation study of lattice trapping effects during the cleavage fracture of bcc Fe. A strong directional anisotropy for crack propagation was observed due to lattice trapping effects. The strongest trapping effects were observed for cleavage along the {110} planes and it was found that lattice trapping strongly favors cleavage along the {100} planes.

Duke Scholars

Published In

Materials Research Society Symposium - Proceedings

ISSN

0272-9172

Publication Date

January 1, 2001

Volume

653
 

Citation

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MLA
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Farkas, D., Mehl, M. J., & Papaconstantopoulos, D. A. (2001). Lattice trapping of cracks in Fe using an interatomic potential derived from experimental data and ab initio calculations. In Materials Research Society Symposium - Proceedings (Vol. 653).
Farkas, D., M. J. Mehl, and D. A. Papaconstantopoulos. “Lattice trapping of cracks in Fe using an interatomic potential derived from experimental data and ab initio calculations.” In Materials Research Society Symposium - Proceedings, Vol. 653, 2001.
Farkas D, Mehl MJ, Papaconstantopoulos DA. Lattice trapping of cracks in Fe using an interatomic potential derived from experimental data and ab initio calculations. In: Materials Research Society Symposium - Proceedings. 2001.
Farkas, D., et al. “Lattice trapping of cracks in Fe using an interatomic potential derived from experimental data and ab initio calculations.” Materials Research Society Symposium - Proceedings, vol. 653, 2001.
Farkas D, Mehl MJ, Papaconstantopoulos DA. Lattice trapping of cracks in Fe using an interatomic potential derived from experimental data and ab initio calculations. Materials Research Society Symposium - Proceedings. 2001.

Published In

Materials Research Society Symposium - Proceedings

ISSN

0272-9172

Publication Date

January 1, 2001

Volume

653