1201.5915 (Sungho Kim et al.)

The effects of Vanadium on the strength of a bcc Fe Σ3(111)[1-10]
grain boundary    [PDF]

Sungho Kim, Seong-Gon Kim, Mark F. Horstemeyer, Hongjoo Rhee

The effects of micro-alloying element, vanadium, on a bcc Fe \Sigma
3(111)[1-10] symmetric tilt grain boundary strength are studied using density
functional theory calculations. The lowest energy configuration of the grain
boundary structure are obtained from the first-principles calculations. The
substitutional and interstitial point defect formation energies of vanadium in
the grain boundary are compared. The substitutional defect is prefered to
interstitial one. The segregation energies of vanadium onto the grain boundary
and its fractured surfaces are computed. The cohesive energy calculation of the
grain boundary with and without vanadium show that vanadium strengthen the bcc
iron \Sigma 3(111)[1-10] grain boundary.

View original: http://arxiv.org/abs/1201.5915