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Lattice Trapping of Cracks in Fe Using an Interatomic Potential Derived from Experimental Data and Ab Initio Calculations

Published online by Cambridge University Press:  21 March 2011

D. Farkas ,
M. J. Mehl  and
D. A. Papaconstantopoulos
D. Farkas
Affiliation:
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA, USA24061-0237
M. J. Mehl
Affiliation:
Center for Computational Materials Science, Naval Research Laboratory, Washington, DC, USA20375-5345
D. A. Papaconstantopoulos
Affiliation:
Center for Computational Materials Science, Naval Research Laboratory, Washington, DC, USA20375-5345
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Abstract

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 653: Symposium Z – Multiscale Modeling of Materials-2000 , 2000 , Z6.4.1
Copyright
Copyright © Materials Research Society 2001

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