Density functional theory was employed to investigate grain boundary (GB) properties of W alloys. A range of substitutional solutes across the Periodic Table was investigated to understand the behavior of different electronic orbitals in changing the GB cleavage energy in the S27a[110]{525} GB. A number of transition metals were predicted to enhance the GB cohesion. This includes Ru, Re, Os, Ir, V, Cr, Mn, Fe, Co, Ti, Hf, Ta and Nb. While lanthanides, s and p elements were tended to cause GB embrittlement.
Revised: November 16, 2012 |
Published: October 10, 2012
Citation
Setyawan W., and R.J. Kurtz. 2012.GRAIN BOUNDARY STRENGTHENING PROPERTIES OF TUNGSTEN ALLOYS. In Fusion Reactor Materials Program Semiannual Progress Report for Period Ending June 30, 2012. 82-88. Oak Ridge, Tennessee:Fusion Reactor Materials Program.PNNL-SA-89842.