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    On the First-principles Density Functional Theory Calculation of Electromigration Resistance Ability for Sn-based Intermetallic Compounds

    Wen-Hwa Chen1,2, Ching-Feng Yu1, Hsien-Chie Cheng2,3

    CMES-Computer Modeling in Engineering & Sciences, Vol.100, No.2, pp. 119-131, 2014, DOI:10.3970/cmes.2014.100.119

    Abstract The aim of the study is to investigate the interactions between Sn adatoms in a solder bump and three typical Sn-based intermetallic compounds (IMCs) surface, i.e., Cu3Sn, Cu6Sn5, and Ni3Sn4, at the atomistic scale. The adsorption energy, average bond length, and bond population of the Sn/Cu3Sn, Sn/Cu6Sn5,and Sn/Ni3Sn4 systems are calculated through the first-principles density functional theory (DFT) calculation to investigate how the Sn adatoms influence the IMC surface. The calculated results show that the Sn atoms on the Cu3Sn (0 0 1) surface hold the largest adsorption energy, average bond length and bond population, implying that the Cu3Sn… More >

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