Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 50, Issue 5, Pages 1754-1762Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2011.01.007
Keywords
Molecular dynamics; Crack propagation; Phase boundary; Orientation relationship
Categories
Funding
- National Science Foundation for Distinguished Young Scholars [50925522]
- National Natural Science Foundation of China [50871094]
- Excellent Youth Foundation of Hebei Province Scientific Committee [E2009001632]
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Phase boundaries play significant roles in the crack initiation and propagation behavior of duplex phase materials such as nanoscale bainite-austenite (alpha/gamma) microstructures. Simulation of alpha/gamma-iron phase boundary interacting with crack propagation was carried out using molecular dynamics method. Bi-phase systems consisting of a-iron with body-centered cubic structure and gamma-iron with face-centered cubic structure, were constructed. Phase boundaries were created using Nishiyama-Wasserman and Kurdjumov-Saches (K-S) orientation relationships, respectively. Eight orientations of cracks in alpha- or gamma-phase were analyzed to illustrate the orientation dependence of crack growth. Finnis-Sinclair potential for Fe fit by Mendelev was used to describe interatomic potentials. Tensile load was applied normal to the crack surface. Simulation results reveal that in most cases phase boundary provides an obstacle to slip and dislocation motion during crack propagation, except in two orientations with K-S relation. New-cracks always nucleate phase boundary as a result of slip blocking and dislocation pileups. Bcc/fcc iron phase boundary is therefore demonstrated to be a great contribution to the strengthening of nanoscale duplex steel. (c) 2011 Elsevier B.V. All rights reserved.
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