Variable-charge method applied to study coupled grain boundary migration in the presence of oxygen Original Research Article

One of the important differences between simulation and experiments in grain boundary (GB)-dominated metallic structures is the lack of impurities such as oxygen in computational samples. A modified variable-charge method [Elsener A, Politano O, Derlet PM, Van Swygenhoven H. Modell Simul Mater Sci Eng 2008;16:025006] based on the Streitz and Mintmire approach [Streitz FH, Mintmire JW. Phys Rev B 1994;50:11996] is used to study coupled GB motion in an Al bicrystal with a [1 1 2] symmetrical tilt GB in the presence of substitutional O, and compared with the stick–slip process identified by Cahn and Mishin [Cahn JW, Mishin Y, Suzuki A. Acta Mater 2006;54:4953]. It is found that the critical shear stress for migration of the GB increases linearly with the number of O atoms. These observations are then rationalized in terms of the internal stress signature of the O atoms in the vicinity of the boundary.