@Article{cmes.2014.100.119,
AUTHOR = {Wen-Hwa  Chen, Ching-Feng  Yu, Hsien-Chie  Cheng},
TITLE = {On the First-principles Density Functional Theory Calculation of Electromigration Resistance Ability for Sn-based Intermetallic Compounds},
JOURNAL = {Computer Modeling in Engineering \& Sciences},
VOLUME = {100},
YEAR = {2014},
NUMBER = {2},
PAGES = {119--131},
URL = {http://www.techscience.com/CMES/v100n2/27051},
ISSN = {1526-1506},
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., Cu<sub>3</sub>Sn, Cu<sub>6</sub>Sn<sub>5</sub>, and Ni<sub>3</sub>Sn<sub>4</sub>, at the atomistic scale. The adsorption energy, average bond length, and bond population of the Sn/Cu<sub>3</sub>Sn, Sn/Cu<sub>6</sub>Sn<sub>5</sub>,and Sn/Ni<sub>3</sub>Sn<sub>4</sub> 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 Cu<sub>3</sub>Sn (0 0 1) surface hold the largest adsorption energy, average bond length and bond population, implying that the Cu<sub>3</sub>Sn (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 Cu<sub>3</sub>Sn, Cu<sub>6</sub>Sn<sub>5</sub> and Ni<sub>3</sub>Sn<sub>4</sub> 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 Cu<sub>3</sub>Sn holds the best electromigration resistance ability, followed by Ni<sub>3</sub>Sn<sub>4</sub> and Cu<sub>6</sub>Sn<sub>5</sub>.},
DOI = {10.3970/cmes.2014.100.119}
}