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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
Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu, Taiwan, ROC.
Corresponding author.
Department of Aerospace and Systems Engineering Feng Chia University, Taichung, Taiwan, ROC.

Computer Modeling in Engineering & Sciences 2014, 100(2), 119-131. https://doi.org/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 (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.

Keywords

Intermetallic compound, Density functional theory, Electromigration.

Cite This Article

Chen, W., Yu, C., Cheng, H. (2014). On the First-principles Density Functional Theory Calculation of Electromigration Resistance Ability for Sn-based Intermetallic Compounds. CMES-Computer Modeling in Engineering & Sciences, 100(2), 119–131.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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