本論文使用分子動力學(Molecular Dynamics, MD)模擬不同晶體結構之銅/鎢奈米線(FCC/BCC)與銅/鎳奈米線(FCC/FCC)以不同結晶方向進行擴散接合。並搭配拉伸模擬實驗，探討經由擴散接合製程後材料的強度、延展性與塑變行為。針對不同晶體結構與不同晶面效應對擴散接合的影響加以比較分析。
模擬結果顯示，不同晶體結構(FCC/BCC)的銅/鎢奈米線，以四種不同結晶方向擴散接合後，最終拉伸破壞模式皆位於材料的接合界面處；其中以銅(110)/鎢(110)晶面奈米線之強度以及延性較佳。而在相同晶體結構(FCC/FCC)的銅/鎳奈米線，以四種不同結晶方向擴散接合後，拉伸結果皆會先在銅原子區域發生頸縮後破斷；其中以銅(100)/鎳(100)奈米線之強度最佳以及延性最好。綜合比較，以相同的晶體結構與相同族的晶面進行異種金屬奈米線接合時，較容易發生擴散而形成合金化接合界面，可達到最佳之接合強度與延性。

This study analyzes mechanical properties and deformation behaviors of various crystal structures and orientations of copper/tungsten and copper/nickel nanowires by simple tension tests after diffusion bonding using molecular dynamics (MD) simulation. Additionally, the bonding effects of diffusion bonding upon two crystal structures (FCC/BCC) and orientations (effects of crystal face) are compared.
Results show that the ultimate tensile failure modes of FCC and BCC crystal structures of the copper/tungsten nanowires are located at the interface of materials by the four crystal orientations diffusion bonding, and the crystal surfaces of Cu(110)/W(110) of nanowires reveal superior strength and ductility. After the diffusion bonding of the same crystal structures (FCC/FCC) and four dissimilar crystal orientations of copper/nickel nanowires, necking and breaking phenomena are appeared in the copper atoms region; the Cu(100)/Ni(100) nanowires have optimum strength and ductility. The same crystal structure and face by the diffusion bonding of dissimilar metal nanowires can achieve the excellent bonding strength and ductility.

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