Solute Segregation at 11(113)110 Grain Boundary andEffect of the Segregation on Grain Boundary Cohesionin Aluminum from First Principles

摘要

We investigate the energy of segregation of solute Ca at symmetric tilt 11(1 13)[110] grain boundary in aluminum from the first-principles calculations. As energy of segregation of Ca is negative, Ca atoms tend to segregate at the grain boundary. Furthermore, on basis of the Rice-Wang model, we study the effect of the segregation of Ca on the grain boundary embrittlement of aluminum. Our first-principles calculations of energies of segregation at grain boundary and free surface show that Ca behaves as embrittler.