TY - EJOU AU - Chen, Wen-Hwa AU - Yu, Ching-Feng AU - Cheng, Hsien-Chie TI - On the First-principles Density Functional Theory Calculation of Electromigration Resistance Ability for Sn-based Intermetallic Compounds T2 - Computer Modeling in Engineering \& Sciences PY - 2014 VL - 100 IS - 2 SN - 1526-1506 AB - 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 (0 0 1) surface is the most stable surface for Sn adatoms. Moreover, the electromigration resistance ability of three typical Snbased IMCs can be further identified according to the nominal the adsorption energy, average bond length, and bond population, which are estimated through averaging the adsorption energy, average bond length, and bond population for the Cu3Sn, Cu6Sn5 and Ni3Sn4 IMCs at seven crystal surfaces, i.e., (1 0 0), (0 1 0), (0 0 1), (1 1 0), (1 0 1), (0 1 1) and (1 1 1). The results reveal that Cu3Sn holds the best electromigration resistance ability, followed by Ni3Sn4 and Cu6Sn5. KW - Intermetallic compound KW - Density functional theory KW - Electromigration DO - 10.3970/cmes.2014.100.119