应用第一原理方法研究通过元素掺杂来抑制SnBi无铅焊料中Bi的电迁移问题.在SnBi体系中掺杂zn和Sb元素,通过用近弹性带方法计算掺杂体系中Bi元素的扩散能垒.结果表明:加入Sb之后,Bi的扩散能垒由原来的0.32 eV升高到0.46 eV,扩散激活能由原来的1.14 eV升高到1.18 eV;加入Zn后,Bi的扩散能垒由原来的0.32 eV升高到0.48 eV,扩散激活能由原来的1.14 eV升高到1.22 eV.由此可得,Zn和Sb的加入都能够提高Bi的扩散激活能,起到抑制扩散的作用.通过分析态密度可知:加入Zn和Sb后,体系中Sb与Bi的p态曲线几乎完全重合,比Sn与Bi的p态曲线重合度高很多,说明sb和Bi的共价键作用很强,且比Sn-Bi的共价键作用强,从而增加Bi的扩散能垒.同样,Zn和Bi的p态曲线重合度也比Sn和Bi的曲线重合度高很多,表明Zn-Bi的共价键同样比sn-Bi的共价键强,所以Zn的加入同样增加Bi的扩散能垒.总结说来,Sb和zn的掺杂能够抑制SnBi焊料中Bi的电迁移.
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