关键词: 多尺度准连续介质法/
I型裂纹/
位错/
层错能
English Abstract
Multiscale simulations and ductile-brittle analyses of the atomistic cracks in BCC Ta, Fe and W
Du Hao,Ni Yu-Shan
1.Department of Aeronautics and Astronautics, Fudan University, Shanghai 200433, China
Fund Project:Project supported by the National Natural Science Foundation of China (Grant No. 11572090).Received Date:14 June 2016
Accepted Date:07 July 2016
Published Online:05 October 2016
Abstract:In order to better understand the fracture mechanism of body-centered-cubic (BCC) metal, the multiscale quasi-continuum method (QC) is employed to analyze the nano-sized mode I cracks of three kinds of BCC metal materials, i.e., Ta, Fe and W. The plastic deformation near the crack tip and the brittle cleavage process are both investigated. The simulation result shows that there are different ductile-brittle behaviors in the cracks of different BCC materials. In the same loading range, the plastic deformation, such as dislocation nucleation and emission, stacking faults and twinning, is the main phenomenon for the crack of BCC-Ta. For the crack of BCC-Fe, plastic deformation and brittle cleavage are observed successively. At the initial stage, plastic deformation is dominant, which is similar to the crack of Ta. As loading increases, the crack begins to propagate, which differs from the crack of Ta. At first, the crack propagates along the initial direction [001], but then turns to [01] as the surface energy of {110} is lower than that of {01}. With the crack propagating, the crack tip is blunted by the plastic deformation, which is consistent with experimental results. As for BCC-W, the crack is found to propagate as brittle cleavage without plastic deformation at first. And the brittle cleavage is dominant all the time, which is a significant difference between W and the other two materials. In addition to the atomistic simulation, some theoretical calculations are also performed to analyze the ductile-brittle behaviors of the cracks. By an atomic slip model, the generalized stacking fault curves of BCC Ta, Fe and W are generated, which exhibit the unstable stacking fault energies of these materials. Based on the unstable stacking fault energy, two theoretical ductile-brittle criterions are analyzed. For the Rice-criterion, the result shows that the dislocation condition is met before cleavage for Ta and Fe, while for W the cleavage occurs before dislocation. For the ductile-brittle-parameter criterion, the result shows that Ta is the most ductile one in the three materials, followed by Fe, and W is the least ductile but the most brittle one. The analysis results of the two theoretical criterions both coincide well with the atomic simulation result, which well validates the simulation and fracture mechanisms.
Keywords: multiscale quasi-continuum method/
mode I crack/
dislocation/
stacking fault energy
