Open AccessMolecular dynamics simulation of fracture in α-iron
Author(s) -
Lixia Cao,
Chongyu Wang
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.413
Subject(s) - materials science , coalescence (physics) , nucleation , molecular dynamics , crystal twinning , dislocation , composite material , deformation (meteorology) , shear (geology) , critical resolved shear stress , stacking fault , partial dislocations , microstructure , thermodynamics , shear rate , computational chemistry , chemistry , physics , astrobiology , viscosity
The deformation process of the crack in α-Fe has been simulated under uniaxial tensile deformation by molecular dynamics (MD) method. The effect of crystal orientations on the deformation mechanisms of the crack has been investigated. Various deformation evidences are clearly observed, such as dislocation nucleation and emission, dislocation movementstacking faults formation or twinning and formation and coalescence of voids. The simulated results indicate that the crack propagate by a combination of plastic and elastic processes in which the plastic portion of the crack results from the shear behavior of atoms created by the dislocations that are emitted from the crack tip, and the elastic process occurs as a result of the bond-breaking of the atoms in the dislocation-free zone. It has also been studied the deformation and fracture characteristics of the crack in α-Fe and their dependence on the stress state and the temperature.