[SY-N7] Symposium N-7

[SY-N7] Using Diffusive Molecular Dynamics Simulations to Investigate Grain Boundary Segregation and Grain Boundary Structural Transformations

Louis Hebrard, ^○Chad W Sinclair (Dept. of Materials Engineering, University of British Columbia, Canada)

We have investigated the time evolution of segregation on both grain boundary structural and chemical transitions in Al-Mg alloys by means of alloy diffusive molecular dynamics (a-DMD) calculations. The predictions with regard to segregation are compared with classic continuum approaches including the calculation of grain boundary free energy curves. The role that chemical segregation plays in grain boundary structural transitions (complexions) is studied and used to construct temperature-pressure-composition stability plots for one particular grain boundary.