TY - JOUR
T1 - Additive occupancy in the Cu 6Sn 5-based intermetallic compound between Sn-3.5ag solder and cu studied using a first-principles approach
AU - Gao, Feng
AU - Qu, Jianmin
AU - Takemoto, Tadashi
PY - 2010/4
Y1 - 2010/4
N2 - A Cu 6Sn 5-based intermetallic compound containing a certain amount of Co or Ni is commonly formed at the interface between a Cu substrate and Sn-based solder. The Co or Ni additive is often found to occupy the Cu atom sublattice in the Cu 6Sn 5 crystal structure. In this paper, a first-principles approach based on density-functional theory is employed to explore the most favorable occupancy sites of Ni and Co dopants in the Cu 6Sn 5 crystal structure. It is found that, for up to 27.3 at.% concentration, both Ni and Co atoms tend to substitute for Cu in the Cu 6Sn 5-based structure and form more thermodynamically stable (Cu,Ni) 6Sn 5 and (Cu,Co) 6Sn 5 phases. In comparison, Ni is more effective than Co at stabilizing the Cu 6Sn 5 phase. At a lower concentration level (9.1 at.%), the Ni or Co atoms prefer to occupy the 4e Cu sublattice. At a higher concentration (27.3 at.%), the Ni atoms will likely be located on the 4e + 8f2 Cu sublattice. Analysis of density of states (DOS) and partial density of states (PDOS) indicates that hybridization between Ni-d (or Co-d) and Sn-p states plays a dominant role in structural stability. Compared with Cu 4Ni 2Sn 5, where Ni occupies the 8f2 Cu sublattice, Cu 4Co 2Sn 5 is less stable due to the lower amplitude of the Co-d PDOS peak and its position mismatch with the Sn-p PDOS peak.
AB - A Cu 6Sn 5-based intermetallic compound containing a certain amount of Co or Ni is commonly formed at the interface between a Cu substrate and Sn-based solder. The Co or Ni additive is often found to occupy the Cu atom sublattice in the Cu 6Sn 5 crystal structure. In this paper, a first-principles approach based on density-functional theory is employed to explore the most favorable occupancy sites of Ni and Co dopants in the Cu 6Sn 5 crystal structure. It is found that, for up to 27.3 at.% concentration, both Ni and Co atoms tend to substitute for Cu in the Cu 6Sn 5-based structure and form more thermodynamically stable (Cu,Ni) 6Sn 5 and (Cu,Co) 6Sn 5 phases. In comparison, Ni is more effective than Co at stabilizing the Cu 6Sn 5 phase. At a lower concentration level (9.1 at.%), the Ni or Co atoms prefer to occupy the 4e Cu sublattice. At a higher concentration (27.3 at.%), the Ni atoms will likely be located on the 4e + 8f2 Cu sublattice. Analysis of density of states (DOS) and partial density of states (PDOS) indicates that hybridization between Ni-d (or Co-d) and Sn-p states plays a dominant role in structural stability. Compared with Cu 4Ni 2Sn 5, where Ni occupies the 8f2 Cu sublattice, Cu 4Co 2Sn 5 is less stable due to the lower amplitude of the Co-d PDOS peak and its position mismatch with the Sn-p PDOS peak.
KW - Additive
KW - Density of states
KW - First principles
KW - Intermetallic compounds
KW - Solder
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U2 - 10.1007/s11664-010-1093-8
DO - 10.1007/s11664-010-1093-8
M3 - Article
AN - SCOPUS:77951025512
SN - 0361-5235
VL - 39
SP - 426
EP - 432
JO - Journal of Electronic Materials
JF - Journal of Electronic Materials
IS - 4
ER -