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A Cu6Sn5-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 Cu6Sn5 crystal structure. In this paper, a first-principles approach based on density-functional theory is employed to explore the most favorable occupancy sites of...
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