An ab initio investigation on boundary resistance for metallic grains

摘要

The electronic transport properties through metallic grain boundaries are investigated by a self-consistent approach combined with wave-function matching. It is demonstrated that the interface resistance, 2SR_(GB) (sample area S times resistance R), for a 36.8° 001 tilt grain boundary is 0.604×10~(-15) ω m~2, which is comparable with the previous room-temperature experimental result of SR_(GB)=0. 36×10~(-15)ωm_2 for the common grain boundary of face-centered cubic (fcc) copper. Furthermore, the resistance for a twin boundary is one order of magnitude lower than that of a common grain boundary, and is only half of that for stacking faults of fcc metal copper, as is expected. The results for other fcc metals are also discussed.