應用第一原理計算於摻鎳Cu6Sn5介金屬破裂韌性之研究

林致淳

doi:10.6342/NTU.2015.00013

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应用第一原理计算於掺镍Cu6Sn5介金属破裂韧性之研究

First-principles Calculations on Fracture Toughness Prediction of Ni-doped Cu6Sn5 Intermetallic Compounds

林致淳 , 硕士　　导师：陈俊杉　　

英文 DOI： 10.6342/NTU.2015.00013

第一原理；密度泛函理论；虚拟晶体近似法； Cu6Sn5 ；杨氏模数；破裂韧性； DFT ； ab initio ； VCA ； Cu6Sn5 ； Fracture toughness

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摘要 │ 参考文献 (84) │ 国际计量

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Intermetallic compounds (IMC) which appear in the interface of Sn solders and Cu substrate play an important role in quality control in electronic packaging
industry. In the system, it has been reported that IMC can be stabilized in eta phase Cu6Sn5 by adding Ni dopant. This can prevent the interface from being
degraded by other IMCs. It is thus important to understand the fracture properties, i.e. fracture toughness, of eta-Cu6Sn5 and Ni-doped eta-Cu6Sn5. However, the fracture experiments in Ni-doped eta-Cu6Sn5 are lacking. Computational simulation with density functional theory (DFT) is thus a powerful tool to look
into this system. Because of the fractional occupancy in eta-Cu6Sn5 and Nidoped eta-Cu6Sn5, it needs a large model to reproduce the fraction occupancy crystal, which requires tremendous computational efforts. Virtual crystal approximation (VCA) is thus involved to ease the computation in this research. However, the suitability of VCA to a system needs to be validated before conducting further computation. In this research, we conduct a DFT simulation. The suitability of VCA in eta-Cu6Sn5 with different amounts of Ni-dopant is first validated. Then the structural variations of eta-Cu6Sn5 under different percentages of Ni-dopant are also presented. The necessary mechanical properties to get fracture toughness, including Young’s modulus are examined. Finally, the fracture toughness of eta-Cu6Sn5 under different Ni-dopants is investigated. We found that eta-Cu6Sn5 experiences a shrinkage in volume and enhancement in Young’s modulus and fracture toughness as the percentage of Ni-dopant increases. The trend will be
further discussed by the bond-strengthening mechanism between Cu and Ni atoms in this thesis.

参考文献 ( 84 ) 〈TOP〉

1. Lau, J.H., Overview and outlook of through‐silicon via (TSV) and 3D integrations. Microelectronics International: An International Journal, 2011. 28(2): p. 8-22.
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5. European Union, Directive 2002/96/EC of the European Parliament and of the Council of 27 January 2003 on waste electrical and electronic equipment (WEEE), E. Union, Editor. 2002, Office for Official Publications of the European Communities: Brussels.
连结：
6. European Union., Directive 2002/95/EC of the European Parliament and of the Council of 27 January 2003 on the restriction of the use of certain hazardous substances in electrical and electronic equipment, E. Union, Editor. 2003, Office for Official Publications of the European Communities: Brussels.
连结：
7. Shapiro, A.A., et al. Pb-free microelectronics assembly in aerospace applications. in Aerospace Conference, 2004. Proceedings. 2004 IEEE. 2004.
连结：
10. Agarwal, R., et al., Cu/Sn microbumps interconnect for 3D TSV chip stacking, in Electronic Components and Technology Conference (ECTC), 2010 Proceedings 60th. 2010. p. 858-863.
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引用含有DOI的文献

DOI可强化引用精确性、增强学术圈连结，并给予使用者跨平台的良好使用经验，目前在全世界已有超过五千万个对象申请DOI。 如想对DOI的使用与概念有进一步了解，请参考 （ ） 。

DOI可强化引用精确性、增强学术圈连结，并给予使用者跨平台的良好使用经验，目前在全世界已有超过五千万个对象申请DOI。如想对DOI的使用与概念有进一步了解，请参考（）。