First-principles Investigation of the Structural and Electronic Properties of Cu Based Intermetallics

摘要

Cu6Sn5 is an important intermetallic compound (IMC), which was known to improve greatly the reliability of the solder joints in integrated circuits. The first-principles calculation were performed to determine the stable structure of Cu(6-x) NixSn5 IMC. The structural and electronic properties of Cu(6-x) NixSn5 IMCs have been calculated. The results of energy calculation and density of states demonstrate that this Cu4Ni2Sn5 IMC had a more stable structure than Cu6Sn5. The mechanical stability of the systems was studied to compare the compressibility of the matrices. A priori rule is formulated to correlate the stability and composition of the said intermetallics.