An analysis on nanovoid growth in body-centered cubic single crystalline vanadium

SZ Xu and ZM Hao and YQ Su and Y Yu and Q Wan and WJ Hu, COMPUTATIONAL MATERIALS SCIENCE, 50, 2411-2421 (2011).

DOI: 10.1016/j.commatsci.2011.03.019

Molecular dynamics simulations were performed to analyze nanovoid growth in single crystalline vanadium under tension. Radial distribution function at the first nearest neighbor distance was calculated to find out the critical strain rate below which the deformation of specimen was static. Then a tensile stress was exerted on both void contained box and intact box under two constraint conditions. Homogenous dislocations were nucleated in intact box at yield point; while for void contained box with void radius twice the lattice constant, (1 1 1)0 1 0 shear loops were punched out from void surface. The formation of shear loops was the result of the splitting of purely screw cores on three non-planar planes, as well as their transformations to more stable two-fold non- planar dislocations under tension. The asymmetry of loops was influenced by both strain rate and triaxiality of system. It is also found that, in lower rate cases the yield point and peak stress point coincided; however, the two points separated at higher rate due to the inadequate void growth rate. Mean square displacement of void surface atoms were given out to geometrically depict the void evolution. Moreover, simulations with different initial porosity and box size were performed respectively. It is shown that when void reduced to contain only one vacancy, dislocations can be nucleated independently of the void; when porosity was large enough, the interactions between void and its periodic images were noticeable. Also, when both the void and box were large, triangular prismatic loops on 1 1 0 planes were observed at void surface, which may be contributed to a combined effect of the intersection of shear loops and the ledges along the void surface. Finally, the results of our MD simulations agreed well with that from Lubarda equation. (C) 2011 Elsevier B.V. All rights reserved.

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