Applied Surface Science, Vol.370, 19-24, 2016
Characterizing twist grain boundaries in BCC Nb by molecular simulation: Structure and shear deformation
Atomic scale modeling was used to study the structure, energy and shear behaviors of (110) twist grain boundaries (TWGBs) in body-centered cubic Nb. The relation between grain boundary energy (GBE) and the twist angle B agrees well with the Read-Shockley equation in low-angle range. At higher angles, the GBEs show no distinct trend with the variation of the twist angle or the density of coincident lattice sites. All (110) twist boundaries can be classified into two types: low-angle grain boundaries (LAGBs) and high-angle grain boundaries (HAGBs). LAGBs contain a hexagonal dislocation network (HDN) which is composed of 1/2[111], 1/2[(1) over bar(1) over bar1] and [001] screw dislocations. HAGBs can be classified into three sub-types further: special boundaries with low Sigma, boundaries in the vicinity of special boundaries with similar structures and ordinary HAGBs consisting of periodic patterns. Besides, a dependence of grain boundary shear response vs the twist angle over the entire twist angle range is obtained. Pure sliding behavior is found at all TWGBs. When theta < 12 degrees, the flow stress of LAGBs is found to be correlated with the HDNs and decreases with the increasing twist angle. For ordinary HAGBs, the magnitude of flow stress is around 0.8-1.0 GPa and the twist angle has little effect on the anisotropy mobility. For special grain boundaries with low Sigma, the boundary structures govern the GBEs and shear motion behavior significantly. (C) 2016 Elsevier B.V. All rights reserved.